SitesBLAST

A499 (= A15) to V: in a breast cancer sample; somatic mutation; dbSNP:rs755546220
TK 626:627 (= TK 141:142) binding
ND 662:663 (= ND 177:178) binding
TN 688:689 (= TN 204:205) binding
E714 (= E233) binding
E748 (= E262) binding

Sites not aligning to the query:

480 R → W: in a colorectal cancer sample; somatic mutation; dbSNP:rs376532514

1bg3A Rat brain hexokinase type i complex with glucose and inhibitor glucose-6-phosphate (see paper)
33% identity, 67% coverage: 6:275/402 of query aligns to 471:746/902 of 1bg3A

query
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1bg3A

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active site: R533 (= R64), S594 (= S124), S609 (≠ R139), D648 (= D178)
binding beta-D-glucopyranose: F595 (≠ Y125), T611 (= T141), K612 (= K142), N647 (= N177), D648 (= D178), N674 (= N205), E699 (= E233), E733 (= E262)
binding 6-O-phosphono-alpha-D-glucopyranose: D526 (= D57), G529 (= G60), T530 (= T61), D648 (= D178), G670 (= G201), T671 (= T202)

Sites not aligning to the query:

binding beta-D-glucopyranose: 149, 150, 166, 167, 202, 203, 229, 254, 288
binding 6-O-phosphono-alpha-D-glucopyranose: 84, 87, 88, 203, 225, 226, 407, 409, 443, 852, 854, 888

5hg1A Crystal structure of human hexokinase 2 with cmpd 1, a c-2-substituted glucosamine (see paper)
33% identity, 67% coverage: 6:275/402 of query aligns to 434:709/867 of 5hg1A

query
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5hg1A

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active site: R496 (= R64), S557 (= S124), K572 (≠ R139), D611 (= D178)
binding 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose: P559 (= P126), K572 (≠ R139), T574 (= T141), K575 (= K142), N610 (= N177), D611 (= D178), I631 (= I199), G635 (= G203), N637 (= N205), E662 (= E233), N689 (= N255), K692 (= K258), Q693 (= Q259), E696 (= E262)
binding 6-O-phosphono-beta-D-glucopyranose: D489 (= D57), T493 (= T61), D611 (= D178), T634 (= T202)

Sites not aligning to the query:

P17710 Hexokinase-1; Hexokinase type I; HK I; Hexokinase, tumor isozyme; EC 2.7.1.1 from Mus musculus (Mouse) (see paper)
33% identity, 67% coverage: 6:275/402 of query aligns to 533:811/974 of P17710

query
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P17710

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Sites not aligning to the query:

67 P→A: Disrupts targeting to membrane; when associated with N-68; Q-70; P-73; A-74 and Q-75.
68 K→N: Disrupts targeting to membrane; when associated with A-67; Q-70; P-73; A-74 and Q-75.
70 R→Q: Disrupts targeting to membrane; when associated with A-67; N-68; P-73; A-74 and Q-75.
73 L→P: Disrupts targeting to membrane; when associated with A-67; N-68; Q-70; A-74 and Q-75.
74 T→A: Disrupts targeting to membrane; when associated with A-67; N-68; Q-70; P-73 and Q-75.
75 E→Q: Disrupts targeting to membrane; when associated with A-67; N-68; Q-70; P-73 and A-74.

P05708 Hexokinase-1; Brain form hexokinase; Hexokinase type I; HK I; Hexokinase-A; EC 2.7.1.1 from Rattus norvegicus (Rat) (see paper)
33% identity, 67% coverage: 6:275/402 of query aligns to 477:755/918 of P05708

query
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P05708

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DLGGT 532:536 (= DLGGT 57:61) binding
S603 (= S124) binding
TK 620:621 (= TK 141:142) binding
ND 656:657 (= ND 177:178) binding
D657 (= D178) binding
T680 (= T202) binding
N683 (= N205) binding
E708 (= E233) binding
E742 (= E262) binding

Sites not aligning to the query:

84:88 binding
155 binding
172:173 binding
208:209 binding
209 binding
232 binding
235 binding
260 binding
291:294 binding
413:415 binding
449 binding
861:863 binding
897 binding

P50521 Hexokinase-2; EC 2.7.1.1 from Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast) (see paper)
33% identity, 68% coverage: 4:278/402 of query aligns to 14:299/455 of P50521

query
sites
P50521

N

N

I

D

F

F

K

E

L

Y

D

P

N

T

E

E

Q

S

L

L

K

R

A

E

I

A

V

V

C

K

S

E

F

F

R

D

D

E

K

L

T

R

E

Q

E

K

G

G

L

L

K

Q

T

K

E

N

N

G

A

E

E

V

I

L

Q

A

C

M

I

A

P

P

T

A

F

F

I

I

A

S

P

T

K

L

T

P

T

T

H

G

I

A

K

E

-

T

G

G

K

D

S

F

L

L

V

A

L

L

D

D

L

F

G

G

T

T

N

N

Y

L

R

R

V

V

A

C

I

W

V

I

D

Q

F

L

-

L

-

G

-

D

-

G

-

K

-

Y

-

E

D

M

K

K

A

H

T

S

P

K

T

S

V

V

H

L

P

P

N

R

N

E

G

C

W

V

K

R

K

N

D

E

M

-

S

S

I

V

M

K

K

P

S

I

V

I

G

D

Y

F

T

M

R

S

E

D

-

H

-

V

E

E

L

L

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F

-

I

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K

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E

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R

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E

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M

L

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I

M

G

G

Y

F

C

T

F

F

S

S

Y

Y

P

P

A

A

E

N

S

Q

V

V

P

S

G

I

G

T

D

E

A

S

K

Y

L

L

R

R

W

W

T

T

K

K

G

G

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L

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N

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P

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E

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A

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-

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-

E

-

F

-

I

I

G

N

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K

P

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F

L

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D

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Y

F

L

L

N

T

E

E

R

G

N

F

K

K

I

A

K

R

F

N

T

L

G

P

I

I

K

R

-

I

-

E

-

A

V

V

V

I

N
|
N

D

D

T

T

I

V

A

G

S

T

L

L

F

V

A

T

-

R

G

A

L

Y

T

T

D

S

N

K

S

E

Y

S

D

D

A

T

Y

F

I

M

G

G

L

I

I

I

V

F

G

G

T

T

G

G

T

T

N

N

M

G

A

A

T

Y

F

V

I

E

P

Q

A

M

D

N

K

Q

I

I

E

P

K

K

L

L

D

A

Q

G

S

K

C

C

N

T

A

G

-

D

H

H

G

M

L

L

I

I

P

N

V

M

N

E

L

W

E

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S

A

G

T

N

D

F

F

H

S

P

C

P

L

F

H

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T

T

A

R

V

Y

D

D

D

L

T

L

V

L

D

D

A

H

I

D

S

T

G

P

N

N

P

A

G

G

K

R

Q

Q

R

I

F

F

E

E

K

K

A

R

V

V

S

G

G

G

M

M

Y

Y

L

L

G

G

D

E

I

L

L

F

K

R

T

R

A

A

F

L

N196 (= N177) mutation to S: Decreased affinity for D-glucose.

5hfuB Crystal structure of human hexokinase 2 with cmpd 27, a 2-amido-6- benzenesulfonamide glucosamine (see paper)
29% identity, 86% coverage: 6:351/402 of query aligns to 461:849/897 of 5hfuB

query
sites
5hfuB

F

L

K

Q

L

L

D

S

N

H

E

D

Q

Q

L

L

K

L

A

E

I

V

V

K

C

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S

R

F

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R

K

D

V

K

E

T

M

E

E

E

R

G

G

L

L

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S

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K

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E

-

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-

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-

A

N

S

A

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P

P

T

T

F

Y

I

V

A

C

-

A

-

T

P

P

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D

T

G

T

T

H

E

I

-

K

K

G

G

K

D

S

F

L

L

V

A

L

L

D

D

L

L

G

G

T

T

N

N

Y

F

R
|
R

V

V

A

L

I

L

V

V

D

R

F

V

-

R

-

N

D

G

K

K

A

W

T

G

P

G

T

V

V

E

H

M

P

H

N

N

N

K

G

I

W

Y

K

A

K

I

D

P

M

Q

S

E

I

V

M

M

K

H

S

G

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T

G

G

Y

-

T

-

R

-

E

D

E

E

L

L

F

F

K

D

E

H

L

I

A

V

D

Q

M

C

I

I

-

A

-

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-

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-

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-

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-

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G

Y

F

C

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F

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S
|
S

Y

F

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P

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Q

S

Q

V

N

P

S

G

L

G

D

D

E

A

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R
x
K

W

W

T

T

K

K

G

G

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G

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L

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Y

A

L

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I

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A

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N
|
N

D
|
D

T

T

I

V

A

G

S

T

L

M

F

M

-

T

A

C

G

G

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D

N

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Y

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A

-

Y

-

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G

G

L

L

I

I

V

V

G

G

T

T

G
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G

T

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N
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N

M

A

A

C

T

Y

F

M

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P

E

A

M

D

R

K

N

I

V

E

E

K

L

L

V

D

E

Q

-

S

-

C

-

N

G

A

E

H

E

G

G

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R

I

M

P

C

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V

N

N

L

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E
|
E

S

W

G

G

N

A

F

F

H

G

P

D

-

N

-

G

-

C

-

L

-

D

P

D

F

F

L

R

T

T

A

E

V

F

D

D

D

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T

A

V

V

D

D

A

E

I

L

S

S

G

L

N

N

P

P

G

G

K

K

Q

Q

R

R

F

F

E
|
E

K

K

A

M

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I

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S

G

G

M

M

Y

Y

L

L

G

G

D

E

I

I

L

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K

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N

A

I

F

L

-

I

-

D

-

F

-

T

-

K

-

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-

G

-

L

-

F

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R

-

G

P

R

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I

E

S

E

E

-

R

-

L

-

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-

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-

R

-

G

-

I

F

F

E

E

E

T

K

K

F

F

D

L

A

S

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Q

-

I

-

E

-

S

-

D

-

C

-

L

-

A

-

L

-

Q

-

V

-

R

-

A

-

I

-

L

-

Q

-

H

-

L

K

G

L

L

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E

S

S

I

T

M

C

N

D

Y

D

P

S

D

I

I

I

Y

V

K

K

D

E

V

V

Y

C

V

T

Q

V

V

V

A

A

Q

R

W

-

I

-

Y

-

G

-

R

R

S

A

A

A

Q

Q

L

L

V

C

A

G

A

A

S

G

L

M

T

A

G

A

L

V

I

V

-

D

M

R

L

I

L

R

K

E

S

N

Y

R

N

G

K

L

D

D

I

A

R

L

K

K

V

V

C

T

L

V

V

G

A

V

E

D

G

G

S

T

L

L

F

Y

active site: R523 (= R64), S587 (= S124), K602 (≠ R139), D641 (= D178)
binding ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide: N640 (= N177), D641 (= D178), G665 (= G203), N667 (= N205), E692 (= E233), E726 (= E262)

Sites not aligning to the query:

binding ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide: 46, 48, 139, 141, 142, 192, 193, 216, 217, 219, 244, 275, 278

P52789 Hexokinase-2; Hexokinase type II; HK II; Hexokinase-B; Muscle form hexokinase; EC 2.7.1.1 from Homo sapiens (Human) (see 6 papers)
33% identity, 67% coverage: 6:275/402 of query aligns to 477:755/917 of P52789

query
sites
P52789

F

L

K

Q

L

L

D

S

N

H

E

D

Q

Q

L

L

K

L

A

E

I

V

V

K

C

R

S

R

F

M

R

K

D

V

K

E

T

M

E

E

E
x
R

G

G

L

L

K

S

T

K

E

E

-

T

-

H

-

A

N

S

A

A

E

P

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Q

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I

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P

P

T

T

F

Y

I

V

A

C

-

A

-

T

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T

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E

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-

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K

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G

K

D

S

F

L

L

V

A

L

L

D
|
D

L
|
L

G
|
G

T
|
T

N

N

Y

F

R

R

V

V

A

L

I

L

V

V

D

R

F

V

-

R

-

N

D

G

K

K

A

W

T

G

P

G

T

V

V

E

H

M

P

H

N

N

N

K

G

I

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K

A

K

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D

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Q

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E

I

V

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M

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G

G

Y

-

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-

E

D

E

E

L

L

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F

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I

-

A

-

D

-

F

-

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G

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M

K

K

R

-

E

G

E

V

E

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M

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P

P

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G

G

Y

F

C

T

F

F

S
|
S

Y
x
F

P

P

A

C

E

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S

Q

V

N

P

S

G

L

G

D

D

E

A

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W

W

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|
T

K
|
K

G

G

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E

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A

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N

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E

I

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D

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A

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|
N

D
|
D

T

T

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A

G

S

T

L

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F

M

-

T

A

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G

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D

N

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C

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E

A

-

Y

-

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V

G

G

L

L

I

I

V

V

G

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T
|
T

G

G

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x
S

N
|
N

M

A

A

C

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Y

F

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E

A

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D

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K

N

I

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E

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-

S

-

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-

N

G

A

E

H

E

G

G

L

R

I

M

P

C

V

V

N

N

L

M

E
|
E

S

W

G

G

N

A

F

F

H

G

P

D

-

N

-

G

-

C

-

L

-

D

P

D

F

F

L

R

T

T

A

E

V

F

D

D

D

V

T

A

V

V

D

D

A

E

I

L

S

S

G

L

N

N

P

P

G

G

K

K

Q
|
Q

R
|
R

F
|
F

E
|
E

K

K

A

M

V

I

S

S

G

G

M

M

Y

Y

L

L

G

G

D

E

I

I

L

V

K

R

R497 (≠ E26) to Q: in dbSNP:rs145124653
DLGGT 532:536 (= DLGGT 57:61) binding
SF 603:604 (≠ SY 124:125) binding
TK 620:621 (= TK 141:142) binding
ND 656:657 (= ND 177:178) binding
D657 (= D178) binding ; mutation to A: Decreased hexokinase activity.
T680 (= T202) binding
SN 682:683 (≠ TN 204:205) binding
E708 (= E233) binding
QRFE 739:742 (= QRFE 259:262) binding

Sites not aligning to the query:

84:88 binding
142 Q → H: does not affect activity; dbSNP:rs2229621
148 natural variant: L -> F
155:156 binding
172:173 binding
208:209 binding
209 binding ; D→A: Decreased hexokinase activity.
232 binding
235 binding
260 binding
274 R → C: in dbSNP:rs28363006
291:294 binding
314 A → P: in dbSNP:rs28363015; natural variant: A -> V
331 T → I: in dbSNP:rs28363016
353 R → C: in dbSNP:rs61748096
387 A → S: in dbSNP:rs28363029
413:415 binding
449 binding
468 R→A: Induces a rapid dissociation of D-glucose.
775 R → Q: in dbSNP:rs185927605
801 R → Q: in dbSNP:rs28363057
844 R → K: in dbSNP:rs2229629
861:863 binding
881 D → N: in dbSNP:rs28363065
897 binding

5hexA Crystal structure of human hexokinase 2 with cmpd 30, a 2-amino-6- benzenesulfonamide glucosamine (see paper)
33% identity, 67% coverage: 6:275/402 of query aligns to 446:724/880 of 5hexA

query
sites
5hexA

F

L

K

Q

L

L

D

S

N

H

E

D

Q

Q

L

L

K

L

A

E

I

V

V

K

C

R

S

R

F

M

R

K

D

V

K

E

T

M

E

E

E

R

G

G

L

L

K

S

T

K

E

E

-

T

-

H

-

A

N

S

A

A

E

P

I

V

Q

K

C

M

I

L

P

P

T

T

F

Y

I

V

A

C

-

A

-

T

P

P

K

D

T

G

T

T

H

E

I

-

K

K

G

G

K

D

S

F

L

L

V

A

L

L

D

D

L

L

G

G

T

T

N

N

Y

F

R
|
R

V

V

A

L

I

L

V

V

D

R

F

V

-

R

-

N

D

G

K

K

A

W

T

G

P

G

T

V

V

E

H

M

P

H

N

N

N

K

G

I

W

Y

K

A

K

I

D

P

M

Q

S

E

I

V

M

M

K

H

S

G

V

T

G

G

Y

-

T

-

R

-

E

D

E

E

L

L

F

F

K

D

E

H

L

I

A

V

D

Q

M

C

I

I

-

A

-

D

-

F

-

L

-

E

-

Y

I

M

G

G

I

M

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K

R

-

E

G

E

V

E

S

M

L

P

P

I

L

G

G

Y

F

C

T

F

F

S
|
S

Y

F

P

P

A

C

E

Q

S

Q

V

N

P

S

G

L

G

D

D

E

A

S

K

I

L

L

R
x
K

W

W

T

T

K

K

G

G

V

F

D

K

I

A

K

S

E

G

M

C

V

E

G

G

E

E

F

D

I

V

G

V

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T

P

L

L

L

L

K

D

E

Y

A

L

I

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H

E

R

R

R

N

E

K

E

I

F

K

D

F

L

T

D

G

V

I

V

K

A

V

V

N

N

D
|
D

T

T

I

V

A

G

S

T

L

M

F

M

-

T

A

C

G

G

L

F

T

E

D

D

N

P

S

H

Y

C

D

E

A

-

Y

-

I

V

G

G

L

L

I
|
I

V

V

G
|
G

T
|
T

G

G

T

S

N
|
N

M

A

A

C

T

Y

F

M

I

E

P

E

A

M

D

R

K

N

I

V

E

E

K

L

L

V

D

E

Q

-

S

-

C

-

N

G

A

E

H

E

G

G

L

R

I

M

P

C

V

V

N

N

L

M

E
|
E

S

W

G

G

N

A

F

F

H

G

P

D

-

N

-

G

-

C

-

L

-

D

P

D

F

F

L

R

T

T

A

E

V

F

D

D

D

V

T

A

V

V

D

D

A

E

I

L

S

S

G

L

N

N

P

P

G

G

K

K

Q

Q

R

R

F

F

E

E

K

K

A

M

V

I

S

S

G

G

M

M

Y

Y

L

L

G

G

D

E

I

I

L

V

K

R

active site: R508 (= R64), S572 (= S124), K587 (≠ R139), D626 (= D178)
binding 2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucopyranos e: D626 (= D178), I646 (= I199), G648 (= G201), T649 (= T202), N652 (= N205), E677 (= E233)

Sites not aligning to the query:

binding 2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucopyranos e: 136, 138, 177, 178, 198, 200, 201, 202, 204, 229, 260, 263, 383, 384, 830, 831, 832

P19367 Hexokinase-1; Brain form hexokinase; Hexokinase type I; HK I; Hexokinase-A; EC 2.7.1.1 from Homo sapiens (Human) (see 11 papers)
33% identity, 67% coverage: 6:275/402 of query aligns to 477:755/917 of P19367

query
sites
P19367

F

F

K

H

L

L

D

T

N

K

E

D

Q

M

L

L

K

L

A

E

I

V

V

K

C

K

S

R

F

M

R

R

D

A

K

E

T

M

E

E

E

L

G

G

L

L

K

R

T

K

E

Q

-

T

-

H

-

N

N

N

A

A

E

V

I

V

Q

K

C

M

I

L

P

P

T

S

F

F

I

V

-

R

A

T

P

P

K

D

T

G

T

T

H

E

I

-

K

N

G

G

K

D

S

F

L
|
L

V

A

L

L

D
|
D

L
|
L

G
|
G

T
|
T

N
|
N

Y

F

R

R

V

V

A

L

I

L

V

V

D

K

F

I

-

R

-

S

-

G

D

K

K

K

A

R

T

T

P

V

T

E

V

M

H

H

P

-

N

N

N

K

G

I

W

Y

K

A

K

I

D

P

M

I

S

E

I

I

M

M

K

Q

S

G

V

T

G

G

Y

-

T

-

R

-

E

E

L

L

F

F

K

D

E

H

L

I

A

V

D

S

M

C

I

I

-

S

-

D

-

F

-

L

-

D

-

Y

I

M

G

G

I

I

K

K

R

-

E

G

E

P

E

R

M

M

P

P

I

L

G

G

Y

F

C

T

F

F

S
|
S

Y
x
F

P

P

A

C

E

Q

S

Q

V

T

P

S

G

L

G

D

D

A

A

G

K

I

L

L

L

I

R

T

W

W

T
|
T

K
|
K

G

G

V

F

D

K

I

A

K

T

E

D

M

C

V

V

G

G

E

H

F

D

I

V

G

V

K

T

P

L

L

L

L

R

D

D

Y

A

L

I

N

K

E

R

R

R

N

E

K

E

I

F

K

D

F

L

T

D

G

V

I

V

K

A

V

V

N
|
N

D
|
D

T

T

I

V

A

G

S

T

L

M

F

M

A

T

G

C

L

A

T

Y

D

E

N

E

S

P

Y

T

D

-

A

C

Y

E

I

V

G

G

L

L

I

I

V

V

G

G

T
|
T

G

G

T
x
S

N
|
N

M

A

A

C

T

Y

F

M

I

E

P

E

A

M

D

K

K

N

I

V

E

E

K

M

L

V

D

E

Q

-

S

-

C

-

N

G

A

D

H

Q

G

G

L

Q

I

M

P

C

V

I

N

N

L

M

E
|
E

S

W

G

G

N

A

F

F

H

G

-

D

-

N

-

G

-

C

-

L

P

D

F

I

L

R

T

T

A

H

V

Y

D

D

D

R

T

L

V

V

D

D

A

E

I

Y

S

S

G

L

N

N

P

A

G

G

K

K

Q

Q

R

R

F

Y

E
|
E

K

K

A

M

V

I

S

S

G
|
G

M
|
M

Y

Y

L

L

G

G

D

E

I

I

L

V

K

R

L529 (= L54) to S: in HK deficiency; dbSNP:rs137853249
DLGGT 532:536 (= DLGGT 57:61) binding
DLGGTN 532:537 (= DLGGTN 57:62) binding
SF 603:604 (≠ SY 124:125) binding
TK 620:621 (= TK 141:142) binding
ND 656:657 (= ND 177:178) binding
D657 (= D178) binding
T680 (= T202) binding ; binding ; to S: in HK deficiency; HK Utrecht; dbSNP:rs398122379
SN 682:683 (≠ TN 204:205) binding
E708 (= E233) binding
E742 (= E262) binding
GM 747:748 (= GM 267:268) binding

Sites not aligning to the query:

1 modified: N-acetylmethionine
30 binding
84:89 binding
84:91 binding
155 binding
172:173 binding
208:209 binding
209 binding
232 binding
235 binding
260 binding
291:294 binding
345 binding
413:415 binding
418 K → E: in NEDVIBA; no effect on the affinity for glucose or ATP; no effect on thermal stability; dbSNP:rs1564557037
425:426 binding
445 S → L: in NEDVIBA; no effect on the affinity for glucose or ATP; no effect on thermal stability; dbSNP:rs1064794848
449 binding
776 L → M: in dbSNP:rs1054203
784:788 binding
847 E → K: in RP79; uncertain significance; no effect on hexokinase activity; no effect on protein abundance; dbSNP:rs777849213
861:863 binding
863:867 binding
897 binding

4fpbA Crystal structure of recombinant human hexokinase type i with 1,5- anhydroglucitol 6-phosphate
33% identity, 67% coverage: 6:275/402 of query aligns to 462:740/899 of 4fpbA

query
sites
4fpbA

F

F

K

H

L

L

D

T

N

K

E

D

Q

M

L

L

K

L

A

E

I

V

V

K

C

K

S

R

F

M

R

R

D

A

K

E

T

M

E

E

E

L

G

G

L

L

K

R

T

K

E

Q

-

T

-

H

-

N

N

N

A

A

E

V

I

V

Q

K

C

M

I

L

P

P

T

S

F

F

I

V

-

R

A

T

P

P

K

D

T

G

T

T

H

E

I

-

K

N

G

G

K

D

S

F

L

L

V

A

L

L

D
|
D

L

L

G

G

T
|
T

N

N

Y

F

R
|
R

V

V

A

L

I

L

V

V

D

K

F

I

-

R

-

S

-

G

D

K

K

K

A

R

T

T

P

V

T

E

V

M

H

H

P

-

N

N

N

K

G

I

W

Y

K

A

K

I

D

P

M

I

S

E

I

I

M

M

K

Q

S

G

V

T

G

G

Y

-

T

-

R

-

E

E

L

L

F

F

K

D

E

H

L

I

A

V

D

S

M

C

I

I

-

S

-

D

-

F

-

L

-

D

-

Y

I

M

G

G

I

I

K

K

R

-

E

G

E

P

E

R

M

M

P

P

I

L

G

G

Y

F

C

T

F

F

S
|
S

Y
x
F

P

P

A

C

E

Q

S

Q

V

T

P

S

G

L

G

D

D

A

A

G

K

I

L

L

L

I

R
x
T

W

W

T
|
T

K
|
K

G

G

V

F

D

K

I

A

K

T

E

D

M

C

V

V

G

G

E

H

F

D

I

V

G

V

K

T

P

L

L

L

L

R

D

D

Y

A

L

I

N

K

E

R

R

R

N

E

K

E

I

F

K

D

F

L

T

D

G

V

I

V

K

A

V

V

N
|
N

D
|
D

T

T

I

V

A

G

S

T

L

M

F

M

A

T

G

C

L

A

T

Y

D

E

N

E

S

P

Y

T

D

-

A

C

Y

E

I

V

G

G

L

L

I

I

V

V

G
|
G

T
|
T

G

G

T

S

N
|
N

M

A

A

C

T

Y

F

M

I

E

P

E

A

M

D

K

K

N

I

V

E

E

K

M

L

V

D

E

Q

-

S

-

C

-

N

G

A

D

H

Q

G

G

L

Q

I

M

P

C

V

I

N

N

L

M

E
|
E

S

W

G

G

N

A

F

F

H

G

-

D

-

N

-

G

-

C

-

L

P

D

F

I

L

R

T

T

A

H

V

Y

D

D

D

R

T

L

V

V

D

D

A

E

I

Y

S

S

G

L

N

N

P

A

G

G

K

K

Q

Q

R

R

F

Y

E
|
E

K

K

A

M

V

I

S

S

G

G

M

M

Y

Y

L

L

G

G

D

E

I

I

L

V

K

R

active site: R524 (= R64), S588 (= S124), T603 (≠ R139), D642 (= D178)
binding 1,5-anhydro-6-O-phosphono-D-glucitol: D517 (= D57), T521 (= T61), D642 (= D178), G664 (= G201), T665 (= T202)
binding beta-D-glucopyranose: S588 (= S124), F589 (≠ Y125), T605 (= T141), K606 (= K142), N641 (= N177), D642 (= D178), N668 (= N205), E693 (= E233), E727 (= E262)

Sites not aligning to the query:

binding 1,5-anhydro-6-O-phosphono-D-glucitol: 69, 72, 73, 194, 214, 216, 217, 398, 400, 846, 848, 881, 882
binding beta-D-glucopyranose: 140, 141, 157, 158, 193, 194, 219, 220, 245, 276, 279

4foeA Crystal structure of recombinant human hexokinase type i with mannose 6-phosphate
33% identity, 67% coverage: 6:275/402 of query aligns to 462:740/899 of 4foeA

query
sites
4foeA

F

F

K

H

L

L

D

T

N

K

E

D

Q

M

L

L

K

L

A

E

I

V

V

K

C

K

S

R

F

M

R

R

D

A

K

E

T

M

E

E

E

L

G

G

L

L

K

R

T

K

E

Q

-

T

-

H

-

N

N

N

A

A

E

V

I

V

Q

K

C

M

I

L

P

P

T

S

F

F

I

V

-

R

A

T

P

P

K

D

T

G

T

T

H

E

I

-

K

N

G

G

K

D

S

F

L

L

V

A

L

L

D
|
D

L

L

G

G

G
|
G

T
|
T

N

N

Y

F

R
|
R

V

V

A

L

I

L

V

V

D

K

F

I

-

R

-

S

-

G

D

K

K

K

A

R

T

T

P

V

T

E

V

M

H

H

P

-

N

N

N

K

G

I

W

Y

K

A

K

I

D

P

M

I

S

E

I

I

M

M

K

Q

S

G

V

T

G

G

Y

-

T

-

R

-

E

E

L

L

F

F

K

D

E

H

L

I

A

V

D

S

M

C

I

I

-

S

-

D

-

F

-

L

-

D

-

Y

I

M

G

G

I

I

K

K

R

-

E

G

E

P

E

R

M

M

P

P

I

L

G

G

Y

F

C

T

F

F

S
|
S

Y
x
F

P

P

A

C

E

Q

S

Q

V

T

P

S

G

L

G

D

D

A

A

G

K

I

L

L

L

I

R
x
T

W

W

T
|
T

K
|
K

G

G

V

F

D

K

I

A

K

T

E

D

M

C

V

V

G

G

E

H

F

D

I

V

G

V

K

T

P

L

L

L

L

R

D

D

Y

A

L

I

N

K

E

R

R

R

N

E

K

E

I

F

K

D

F

L

T

D

G

V

I

V

K

A

V

V

N
|
N

D
|
D

T

T

I

V

A

G

S

T

L

M

F

M

A

T

G

C

L

A

T

Y

D

E

N

E

S

P

Y

T

D

-

A

C

Y

E

I

V

G

G

L

L

I
|
I

V

V

G
|
G

T
|
T

G

G

T

S

N
|
N

M

A

A

C

T

Y

F

M

I

E

P

E

A

M

D

K

K

N

I

V

E

E

K

M

L

V

D

E

Q

-

S

-

C

-

N

G

A

D

H

Q

G

G

L

Q

I

M

P

C

V

I

N

N

L

M

E
|
E

S

W

G

G

N

A

F

F

H

G

-

D

-

N

-

G

-

C

-

L

P

D

F

I

L

R

T

T

A

H

V

Y

D

D

D

R

T

L

V

V

D

D

A

E

I

Y

S

S

G

L

N

N

P

A

G

G

K

K

Q

Q

R

R

F

Y

E
|
E

K

K

A

M

V

I

S

S

G

G

M

M

Y

Y

L

L

G

G

D

E

I

I

L

V

K

R

active site: R524 (= R64), S588 (= S124), T603 (≠ R139), D642 (= D178)
binding beta-D-glucopyranose: S588 (= S124), F589 (≠ Y125), T605 (= T141), K606 (= K142), N641 (= N177), D642 (= D178), I662 (= I199), N668 (= N205), E693 (= E233), E727 (= E262)
binding 6-O-phosphono-beta-D-mannopyranose: D517 (= D57), G520 (= G60), T521 (= T61), D642 (= D178), G664 (= G201), T665 (= T202)

Sites not aligning to the query:

binding beta-D-glucopyranose: 140, 141, 157, 158, 193, 194, 220, 245, 276, 279
binding 6-O-phosphono-beta-D-mannopyranose: 69, 72, 73, 194, 216, 217, 398, 399, 400, 433, 434, 846, 848, 881, 882

4f9oA Crystal structure of recombinant human hexokinase type i with 2-deoxy- glucose 6-phosphate
33% identity, 67% coverage: 6:275/402 of query aligns to 462:740/899 of 4f9oA

query
sites
4f9oA

F

F

K

H

L

L

D

T

N

K

E

D

Q

M

L

L

K

L

A

E

I

V

V

K

C

K

S

R

F

M

R

R

D

A

K

E

T

M

E

E

E

L

G

G

L

L

K

R

T

K

E

Q

-

T

-

H

-

N

N

N

A

A

E

V

I

V

Q

K

C

M

I

L

P

P

T

S

F

F

I

V

-

R

A

T

P

P

K

D

T

G

T

T

H

E

I

-

K

N

G

G

K

D

S

F

L

L

V

A

L

L

D
|
D

L

L

G

G

G
|
G

T
|
T

N

N

Y

F

R
|
R

V

V

A

L

I

L

V

V

D

K

F

I

-

R

-

S

-

G

D

K

K

K

A

R

T

T

P

V

T

E

V

M

H

H

P

-

N

N

N

K

G

I

W

Y

K

A

K

I

D

P

M

I

S

E

I

I

M

M

K

Q

S

G

V

T

G

G

Y

-

T

-

R

-

E

E

L

L

F

F

K

D

E

H

L

I

A

V

D

S

M

C

I

I

-

S

-

D

-

F

-

L

-

D

-

Y

I

M

G

G

I

I

K

K

R

-

E

G

E

P

E

R

M

M

P

P

I

L

G

G

Y

F

C

T

F

F

S
|
S

Y
x
F

P

P

A

C

E

Q

S

Q

V

T

P

S

G

L

G

D

D

A

A

G

K

I

L

L

L

I

R
x
T

W

W

T
|
T

K
|
K

G

G

V

F

D

K

I

A

K

T

E

D

M

C

V

V

G

G

E

H

F

D

I

V

G

V

K

T

P

L

L

L

L

R

D

D

Y

A

L

I

N

K

E

R

R

R

N

E

K

E

I

F

K

D

F

L

T

D

G

V

I

V

K

A

V

V

N
|
N

D
|
D

T

T

I

V

A

G

S

T

L

M

F

M

A

T

G

C

L

A

T

Y

D

E

N

E

S

P

Y

T

D

-

A

C

Y

E

I

V

G

G

L

L

I

I

V

V

G
|
G

T
|
T

G

G

T

S

N
|
N

M

A

A

C

T

Y

F

M

I

E

P

E

A

M

D

K

K

N

I

V

E

E

K

M

L

V

D

E

Q

-

S

-

C

-

N

G

A

D

H

Q

G

G

L

Q

I

M

P

C

V

I

N

N

L

M

E
|
E

S

W

G

G

N

A

F

F

H

G

-

D

-

N

-

G

-

C

-

L

P

D

F

I

L

R

T

T

A

H

V

Y

D

D

D

R

T

L

V

V

D

D

A

E

I

Y

S

S

G

L

N

N

P

A

G

G

K

K

Q

Q

R

R

F

Y

E
|
E

K

K

A

M

V

I

S

S

G

G

M

M

Y

Y

L

L

G

G

D

E

I

I

L

V

K

R

active site: R524 (= R64), S588 (= S124), T603 (≠ R139), D642 (= D178)
binding 2-deoxy-6-O-phosphono-beta-D-glucopyranose: D517 (= D57), G520 (= G60), T521 (= T61), D642 (= D178), G664 (= G201), T665 (= T202)
binding beta-D-glucopyranose: S588 (= S124), F589 (≠ Y125), T605 (= T141), K606 (= K142), N641 (= N177), D642 (= D178), N668 (= N205), E693 (= E233), E727 (= E262)

Sites not aligning to the query:

binding 2-deoxy-6-O-phosphono-beta-D-glucopyranose: 69, 72, 73, 194, 216, 217, 398, 399, 400, 846, 848, 882
binding beta-D-glucopyranose: 140, 141, 157, 158, 193, 194, 218, 220, 245, 276, 279

1hkbA Crystal structure of recombinant human brain hexokinase type i complexed with glucose and glucose-6-phosphate (see paper)
33% identity, 67% coverage: 6:275/402 of query aligns to 462:740/899 of 1hkbA

query
sites
1hkbA

F

F

K

H

L

L

D

T

N

K

E

D

Q

M

L

L

K

L

A

E

I

V

V

K

C

K

S

R

F

M

R

R

D

A

K

E

T

M

E

E

E

L

G

G

L

L

K

R

T

K

E

Q

-

T

-

H

-

N

N

N

A

A

E

V

I

V

Q

K

C

M

I

L

P

P

T

S

F

F

I

V

-

R

A

T

P

P

K

D

T

G

T

T

H

E

I

-

K

N

G

G

K

D

S

F

L

L

V

A

L

L

D
|
D

L

L

G

G

T
|
T

N

N

Y

F

R
|
R

V

V

A

L

I

L

V

V

D

K

F

I

-

R

-

S

-

G

D

K

K

K

A

R

T

T

P

V

T

E

V

M

H

H

P

-

N

N

N

K

G

I

W

Y

K

A

K

I

D

P

M

I

S

E

I

I

M

M

K

Q

S

G

V

T

G

G

Y

-

T

-

R

-

E

E

L

L

F

F

K

D

E

H

L

I

A

V

D

S

M

C

I

I

-

S

-

D

-

F

-

L

-

D

-

Y

I

M

G

G

I

I

K

K

R

-

E

G

E

P

E

R

M

M

P

P

I

L

G

G

Y

F

C

T

F

F

S
|
S

Y
x
F

P

P

A

C

E

Q

S

Q

V

T

P

S

G

L

G

D

D

A

A

G

K

I

L

L

L

I

R
x
T

W

W

T
|
T

K
|
K

G

G

V

F

D

K

I

A

K

T

E

D

M

C

V

V

G

G

E

H

F

D

I

V

G

V

K

T

P

L

L

L

L

R

D

D

Y

A

L

I

N

K

E

R

R

R

N

E

K

E

I

F

K

D

F

L

T

D

G

V

I

V

K

A

V

V

N
|
N

D
|
D

T

T

I

V

A

G

S

T

L

M

F

M

A

T

G

C

L

A

T

Y

D

E

N

E

S

P

Y

T

D

-

A

C

Y

E

I

V

G

G

L

L

I

I

V

V

G
|
G

T
|
T

G

G

T

S

N
|
N

M

A

A

C

T

Y

F

M

I

E

P

E

A
x
M

D

K

K

N

I
x
V

E
|
E

K

M

L
x
V

D

E

Q

-

S

-

C

-

N
x
G

A

D

H

Q

G

G

L

Q

I

M

P

C

V

I

N

N

L

M

E
|
E

S

W

G

G

N

A

F

F

H

G

-

D

-

N

-

G

-

C

-

L

P

D

F

I

L

R

T

T

A

H

V

Y

D

D

D

R

T

L

V

V

D

D

A

E

I

Y

S

S

G

L

N

N

P

A

G

G

K

K

Q

Q

R

R

F

Y

E
|
E

K

K

A

M

V

I

S

S

G

G

M

M

Y

Y

L

L

G

G

D

E

I

I

L

V

K

R

active site: R524 (= R64), S588 (= S124), T603 (≠ R139), D642 (= D178)
binding beta-D-glucopyranose: S588 (= S124), F589 (≠ Y125), T605 (= T141), K606 (= K142), N641 (= N177), D642 (= D178), N668 (= N205), E693 (= E233), E727 (= E262)
binding calcium ion: M675 (≠ A212), V678 (≠ I215), E679 (= E216), V681 (≠ L218), G683 (≠ N223)
binding 6-O-phosphono-alpha-D-glucopyranose: D517 (= D57), T521 (= T61), D642 (= D178), G664 (= G201), T665 (= T202)

Sites not aligning to the query:

binding beta-D-glucopyranose: 140, 141, 157, 158, 193, 194, 220, 245, 279
binding calcium ion: 227, 230, 233, 235
binding 6-O-phosphono-alpha-D-glucopyranose: 69, 73, 140, 194, 217, 398, 399, 400, 434, 846, 848, 882

1czaN Mutant monomer of recombinant human hexokinase type i complexed with glucose, glucose-6-phosphate, and adp (see paper)
33% identity, 67% coverage: 6:275/402 of query aligns to 462:740/898 of 1czaN

query
sites
1czaN

F

F

K

H

L

L

D

T

N

K

E

D

Q

M

L

L

K

L

A

E

I

V

V

K

C

K

S

R

F

M

R

R

D

A

K

E

T

M

E

E

E

L

G

G

L

L

K

R

T

K

E

Q

-

T

-

H

-

N

N

N

A

A

E

V

I

V

Q

K

C

M

I

L

P

P

T

S

F

F

I

V

-

R

A

T

P

P

K

D

T

G

T

T

H

E

I

-

K

N

G

G

K

D

S

F

L

L

V

A

L

L

D
|
D

L

L

G

G

T
|
T

N

N

Y

F

R
|
R

V

V

A

L

I

L

V

V

D

K

F

I

-

R

-

S

-

G

D

K

K

K

A

R

T

T

P

V

T

E

V

M

H

H

P

-

N

N

N

K

G

I

W

Y

K

A

K

I

D

P

M

I

S

E

I

I

M

M

K

Q

S

G

V

T

G

G

Y

-

T

-

R

-

E

E

L

L

F

F

K

D

E

H

L

I

A

V

D

S

M

C

I

I

-

S

-

D

-

F

-

L

-

D

-

Y

I

M

G

G

I

I

K

K

R

-

E

G

E

P

E

R

M

M

P

P

I

L

G

G

Y

F

C

T

F

F

S
|
S

Y
x
F

P

P

A

C

E

Q

S

Q

V

T

P

S

G

L

G

D

D

A

A

G

K

I

L

L

L

I

R

T

W

W

T
|
T

K
|
K

G

G

V

F

D

K

I

A

K

T

E

D

M

C

V

V

G

G

E

H

F

D

I

V

G

V

K

T

P

L

L

L

L

R

D

D

Y

A

L

I

N

K

E

R

R

R

N

E

K

E

I

F

K

D

F

L

T

D

G

V

I

V

K

A

V

V

N
|
N

D
|
D

T

T

I

V

A

G

S

T

L

M

F

M

A

T

G

C

L

A

T

Y

D

E

N

E

S

P

Y

T

D

-

A

C

Y

E

I

V

G

G

L

L

I

I

V

V

G
|
G

T
|
T

G
|
G

T

S

N
|
N

M

A

A

C

T

Y

F

M

I

E

P

E

A

M

D

K

K

N

I

V

E

E

K

M

L

V

D

E

Q

-

S

-

C

-

N

G

A

D

H

Q

G

G

L

Q

I

M

P

C

V

I

N

N

L

M

E
|
E

S

W

G

G

N

A

F

F

H

G

-

D

-

N

-

G

-

C

-

L

P

D

F

I

L

R

T

T

A

H

V

Y

D

D

D

R

T

L

V

V

D

D

A

E

I

Y

S

S

G

L

N

N

P

A

G

G

K

K

Q

Q

R

R

F

Y

E
|
E

K

K

A

M

V

I

S

S

G

G

M

M

Y

Y

L

L

G

G

D

E

I

I

L

V

K

R

active site: R524 (= R64), S588 (= S124)
binding 6-O-phosphono-alpha-D-glucopyranose: D517 (= D57), T521 (= T61), D642 (= D178), G664 (= G201), T665 (= T202)
binding alpha-D-glucopyranose: S588 (= S124), F589 (≠ Y125), T605 (= T141), K606 (= K142), N641 (= N177), D642 (= D178), G666 (= G203), N668 (= N205), E693 (= E233), E727 (= E262)

Sites not aligning to the query:

binding adenosine-5'-diphosphate: 15, 358, 361, 365, 410, 411
binding 6-O-phosphono-alpha-D-glucopyranose: 69, 72, 73, 194, 216, 217, 398, 400, 434, 846, 848, 881, 882
binding alpha-D-glucopyranose: 140, 141, 157, 158, 193, 194, 214, 218, 220, 245, 279

4fpaA Crystal structure of recombinant human hexokinase type i mutant d413n glucose 6-phosphate
33% identity, 67% coverage: 6:275/402 of query aligns to 462:740/899 of 4fpaA

query
sites
4fpaA

F

F

K

H

L

L

D

T

N

K

E

D

Q

M

L

L

K

L

A

E

I

V

V

K

C

K

S

R

F

M

R

R

D

A

K

E

T

M

E

E

E

L

G

G

L

L

K

R

T

K

E

Q

-

T

-

H

-

N

N

N

A

A

E

V

I

V

Q

K

C

M

I

L

P

P

T

S

F

F

I

V

-

R

A

T

P

P

K

D

T

G

T

T

H

E

I

-

K

N

G

G

K

D

S

F

L

L

V

A

L

L

D
|
D

L

L

G

G

G
|
G

T
|
T

N

N

Y

F

R
|
R

V

V

A

L

I

L

V

V

D

K

F

I

-

R

-

S

-

G

D

K

K

K

A

R

T

T

P

V

T

E

V

M

H

H

P

-

N

N

N

K

G

I

W

Y

K

A

K

I

D

P

M

I

S

E

I

I

M

M

K

Q

S

G

V

T

G

G

Y

-

T

-

R

-

E

E

L

L

F

F

K

D

E

H

L

I

A

V

D

S

M

C

I

I

-

S

-

D

-

F

-

L

-

D

-

Y

I

M

G

G

I

I

K

K

R

-

E

G

E

P

E

R

M

M

P

P

I

L

G

G

Y

F

C

T

F

F

S
|
S

Y
x
F

P

P

A

C

E

Q

S

Q

V

T

P

S

G

L

G

D

D

A

A

G

K

I

L

L

L

I

R
x
T

W

W

T
|
T

K
|
K

G

G

V

F

D

K

I

A

K

T

E

D

M

C

V

V

G

G

E

H

F

D

I

V

G

V

K

T

P

L

L

L

L

R

D

D

Y

A

L

I

N

K

E

R

R

R

N

E

K

E

I

F

K

D

F

L

T

D

G

V

I

V

K

A

V

V

N
|
N

D
|
D

T

T

I

V

A

G

S

T

L

M

F

M

A

T

G

C

L

A

T

Y

D

E

N

E

S

P

Y

T

D

-

A

C

Y

E

I

V

G

G

L

L

I
|
I

V

V

G
|
G

T
|
T

G

G

T

S

N
|
N

M

A

A

C

T

Y

F

M

I

E

P

E

A

M

D

K

K

N

I

V

E

E

K

M

L

V

D

E

Q

-

S

-

C

-

N

G

A

D

H

Q

G

G

L

Q

I

M

P

C

V

I

N

N

L

M

E
|
E

S

W

G

G

N

A

F

F

H

G

-

D

-

N

-

G

-

C

-

L

P

D

F

I

L

R

T

T

A

H

V

Y

D

D

D

R

T

L

V

V

D

D

A

E

I

Y

S

S

G

L

N

N

P

A

G

G

K

K

Q

Q

R

R

F

Y

E
|
E

K

K

A

M

V

I

S

S

G

G

M

M

Y

Y

L

L

G

G

D

E

I

I

L

V

K

R

active site: R524 (= R64), S588 (= S124), T603 (≠ R139), D642 (= D178)
binding 6-O-phosphono-beta-D-glucopyranose: D517 (= D57), G520 (= G60), T521 (= T61), D642 (= D178), G664 (= G201), T665 (= T202)
binding beta-D-glucopyranose: S588 (= S124), F589 (≠ Y125), T605 (= T141), K606 (= K142), N641 (= N177), D642 (= D178), I662 (= I199), N668 (= N205), E693 (= E233), E727 (= E262)

Sites not aligning to the query:

binding 6-O-phosphono-beta-D-glucopyranose: 69, 72, 73, 194, 216, 217, 398, 399, 400, 433, 434, 846, 848, 881, 882
binding beta-D-glucopyranose: 140, 141, 157, 158, 193, 194, 220, 245, 279

4foiA Crystal structure of recombinant human hexokinase type i mutant d413n with glucose 1,6-bisphosphate
33% identity, 67% coverage: 6:275/402 of query aligns to 462:740/899 of 4foiA

query
sites
4foiA

F

F

K

H

L

L

D

T

N

K

E

D

Q

M

L

L

K

L

A

E

I

V

V

K

C

K

S

R

F

M

R

R

D

A

K

E

T

M

E

E

E

L

G

G

L

L

K

R

T

K

E

Q

-

T

-

H

-

N

N

N

A

A

E

V

I

V

Q

K

C

M

I

L

P

P

T

S

F

F

I

V

-

R

A

T

P

P

K

D

T

G

T

T

H

E

I

-

K

N

G

G

K

D

S

F

L

L

V

A

L

L

D
|
D

L

L

G

G

T
|
T

N
|
N

Y

F

R
|
R

V

V

A

L

I

L

V

V

D

K

F

I

-

R

-

S

-

G

D

K

K

K

A

R

T

T

P

V

T

E

V

M

H

H

P

-

N

N

N

K

G

I

W

Y

K

A

K

I

D

P

M

I

S

E

I

I

M

M

K

Q

S

G

V

T

G

G

Y

-

T

-

R

-

E

E

L

L

F

F

K

D

E

H

L

I

A

V

D

S

M

C

I

I

-

S

-

D

-

F

-

L

-

D

-

Y

I

M

G

G

I

I

K

K

R

-

E

G

E

P

E

R

M

M

P

P

I

L

G

G

Y

F

C

T

F

F

S
|
S

Y
x
F

P

P

A

C

E

Q

S

Q

V

T

P

S

G

L

G

D

D

A

A

G

K

I

L

L

L

I

R
x
T

W

W

T
|
T

K
|
K

G

G

V

F

D

K

I

A

K

T

E

D

M

C

V

V

G

G

E

H

F

D

I

V

G

V

K

T

P

L

L

L

L

R

D

D

Y

A

L

I

N

K

E

R

R

R

N

E

K

E

I

F

K

D

F

L

T

D

G

V

I

V

K

A

V

V

N
|
N

D
|
D

T

T

I

V

A

G

S

T

L

M

F

M

A

T

G

C

L

A

T

Y

D

E

N

E

S

P

Y

T

D

-

A

C

Y

E

I

V

G

G

L

L

I

I

V

V

G
|
G

T
|
T

G
|
G

T

S

N
|
N

M

A

A

C

T

Y

F

M

I

E

P

E

A

M

D

K

K

N

I

V

E

E

K

M

L

V

D

E

Q

-

S

-

C

-

N

G

A

D

H

Q

G

G

L

Q

I

M

P

C

V

I

N

N

L

M

E
|
E

S

W

G

G

N

A

F

F

H

G

-

D

-

N

-

G

-

C

-

L

P

D

F

I

L

R

T

T

A

H

V

Y

D

D

D

R

T

L

V

V

D

D

A

E

I

Y

S

S

G

L

N

N

P

A

G

G

K

K

Q

Q

R

R

F

Y

E
|
E

K

K

A

M

V

I

S

S

G

G

M

M

Y

Y

L

L

G

G

D

E

I

I

L

V

K

R

active site: R524 (= R64), S588 (= S124), T603 (≠ R139), D642 (= D178)
binding beta-D-glucopyranose: S588 (= S124), F589 (≠ Y125), T605 (= T141), K606 (= K142), N641 (= N177), D642 (= D178), G666 (= G203), N668 (= N205), E693 (= E233), E727 (= E262)
binding 1,6-di-O-phosphono-alpha-D-glucopyranose: D517 (= D57), T521 (= T61), N522 (= N62), R524 (= R64), D642 (= D178), G664 (= G201), T665 (= T202)

Sites not aligning to the query:

binding beta-D-glucopyranose: 140, 141, 157, 158, 193, 194, 220, 245, 276, 279
binding 1,6-di-O-phosphono-alpha-D-glucopyranose: 69, 73, 194, 217, 398, 399, 400, 434, 846, 848, 881, 882

3vf6A Glucokinase in complex with glucose and activator (see paper)
26% identity, 86% coverage: 6:351/402 of query aligns to 22:406/451 of 3vf6A

query
sites
3vf6A

F

F

K

Q

L

L

D

Q

N

E

E

E

Q

D

L

L

K

K

A

K

I

V

V

M

C

R

S

R

F

M

R

Q

D

K

K

E

T

M

E

D

E

R

G

G

L

L

K

R

-

L

-

E

-

T

T

H

E

E

N

E

A

A

E

S

I

V

Q

K

C

M

I

L

P

P

T

T

F

Y

I

V

-
x
R

-

S

A
x
T

P

P

K

E

T

G

T

S

H

E

I

V

K

-

G

G

K

D

S

F

L

L

V

S

L

L

D

D

L

L

G

G

T

T

N

N

Y

F

R
|
R

V

V

A

M

I

L

V

V

D

K

F

V

D

G

K

E

A

S

T

V

P

K

T

T

V

K

H

H

P

Q

N

M

N

Y

G

S

W

I

K

P

K

E

D

D

M

-

S

-

I

-

M

-

K

-

S

A

V

M

G

T

Y

G

T

T

R

A

E

E

E

M

L

L

F

F

K

D

E

Y

L

I

A

S

D

E

M

C

I

I

I

S

G

D

I

F

K

L

R

D

E

K

E

H

E

Q

M

M

-

K

-

H

-

K

-

L

P

P

I

L

G

G

Y

F

C

T

F

F

S
|
S

Y
x
F

P

P

A

V

E

R

S

H

V

E

P

D

G

I

G

D

D

K

A

G

K

I

L

L

R
x
N

W

W

T
|
T

K
|
K

G

G

V

F

D

K

I

A

K

S

E

G

M

A

V

E

G

G

E

N

F

N

I

V

G

V

K

G

P

L

L

L

L

R

D

D

Y

A

L

I

N

K

E

R

R

R

N

G

K

D

I

F

K

E

F

M

T

D

G

V

I

V

K

A

V

M

V

V

N
|
N

D
|
D

T

T

I

V

A

A

S

T

L
x
M

F

I

A

S

G

C

L
x
Y

T

Y

D

E

N

D

S

-

Y

H

D

Q

A

C

Y

E

I

V

G

G

L

M

I

I

V

V

G

G

T

T

G

G

T

C

N
|
N

M

A

A

C

T

Y

F
x
M

I

E

P

E

A

M

D

Q

K

N

I

V

E

E

K

L

L

V

D

E

Q

-

S

-

C

-

N

G

A

D

H

E

G

G

L

R

I

M

P

C

V

V

N

N

L

T

E
|
E

S

W

G

G

N

A

F

F

H

G

P

D

P

S

-

G

-

E

-

L

-

D

-

E

F

F

L

L

T

L

A

E

V

Y

D

D

D

R

T

L

V

V

D

D

A

E

I

S

S

S

G

A

N

N

P

P

G

G

K

Q

Q

Q

R

L

F

Y

E
|
E

K

K

A

L

V

I

S

G

G

G

M

K

Y

Y

L

M

G

G

D

E

-

L

-

V

-

R

-

L

-

V

-

L

-

R

-

L

-

V

-

D

-

E

-

N

I

L

L

L

K

F

T

H

A

G

F

E

P

A

L

S

E

E

E

Q

-

L

-

R

-

T

-

R

-

G

-

A

F

F

E

E

E

T

K

R

F

F

D

V

A

S

Q

Q

K

V

L

E

T

S

S

D

I

T

M

G

N

D

Y

R

P

K

D

Q

I

I

Y

Y

K

N

-

I

-

L

-

S

-

T

-

L

-

G

-

L

-

R

-

P

-

S

-

T

-

D

-

C

D

D

V

I

Y

V

V

R

Q

R

V

A

A

C

Q

E

W

S

I

V

Y

S

G

T

R

R

S

A

A

A

Q

H

L

M

V

C

A

S

A

A

S

G

L

L

T

A

G

G

L

V

I

I

M

N

L

R

L

M

K

R

-

E

S

S

Y

R

N

S

K

E

D

D

I

V

R

M

K

R

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C

T

L

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V

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A

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E

D

G

G

S

S

L

V

F

Y

active site: R84 (= R64), S144 (= S124), N159 (≠ R139), K162 (= K142), D198 (= D178)
binding 6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid: R62 (vs. gap), T64 (≠ A43), M203 (≠ L183), Y207 (≠ L187), M228 (≠ F209)
binding alpha-D-glucopyranose: S144 (= S124), F145 (≠ Y125), T161 (= T141), K162 (= K142), N197 (= N177), D198 (= D178), N224 (= N205), E249 (= E233), E283 (= E262)

Sites not aligning to the query:

binding 6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid: 448, 449

1qhaA Human hexokinase type i complexed with atp analogue amp-pnp (see paper)
32% identity, 67% coverage: 6:275/402 of query aligns to 466:744/903 of 1qhaA

query
sites
1qhaA

F

F

K

H

L

L

D

T

N

K

E

D

Q

M

L

L

K

L

A

E

I

V

V

K

C

K

S

R

F

M

R

R

D

A

K

E

T

M

E

E

E

L

G

G

L

L

K

R

T

K

E

Q

-

T

-

H

-

N

N

N

A

A

E

V

I

V

Q

K

C

M

I

L

P

P

T

S

F

F

I

V

-

R

A

T

P

P

K

D

T

G

T

T

H

E

I

-

K

N

G

G

K

D

S

F

L

L

V

A

L

L

D
|
D

L

L

G

G

T
|
T

N

N

Y

F

R
|
R

V

V

A

L

I

L

V

V

D

K

F

I

-

R

-

S

-

G

D

K

K

K

A

R

T

T

P

V

T

E

V

M

H

H

P

-

N

N

N

K

G

I

W

Y

K

A

K

I

D

P

M

I

S

E

I

I

M

M

K

Q

S

G

V

T

G

G

Y

-

T

-

R

-

E

E

L

L

F

F

K

D

E

H

L

I

A

V

D

S

M

C

I

I

-

S

-

D

-

F

-

L

-

D

-

Y

I

M

G

G

I

I

K

K

R

-

E

G

E

P

E

R

M

M

P

P

I

L

G

G

Y

F

C

T

F

F

S
|
S

Y
x
F

P

P

A

C

E

Q

S

Q

V

T

P

S

G

L

G

D

D

A

A

G

K

I

L

L

L

I

R
x
T

W

W

T
|
T

K
|
K

G

G

V

F

D

K

I

A

K

T

E

D

M

C

V

V

G

G

E

H

F

D

I

V

G

V

K

T

P

L

L

L

L

R

D

D

Y

A

L

I

N

K

E

R

R

R

N

E

K

E

I

F

K

D

F

L

T

D

G

V

I

V

K

A

V

V

N
|
N

D
|
D

T

T

I

V

A

G

S

T

L

M

F

M

A

T

G

C

L

A

T

Y

D

E

N

E

S

P

Y

T

D

-

A

C

Y

E

I

V

G

G

L

L

I
|
I

V

V

G

G

T
|
T

G
|
G

T

S

N
|
N

M

A

A

C

T

Y

F

M

I

E

P

E

A
x
M

D

K

K

N

I
x
V

E

E

K

M

L
x
V

D

E

Q

-

S

-

C

-

N
x
G

A

D

H

Q

G

G

L

Q

I

M

P

C

V

I

N

N

L

M

E
|
E

S

W

G

G

N

A

F

F

H

G

-

D

-

N

-

G

-

C

-

L

P

D

F

I

L

R

T

T

A

H

V

Y

D

D

D

R

T

L

V

V

D

N

A

E

I

Y

S

S

G

L

N

N

P

A

G

G

K

K

Q

Q

R

R

F

Y

E
|
E

K

K

A

M

V

I

S

S

G

G

M

M

Y

Y

L

L

G

G

D

E

I

I

L

V

K

R

active site: R528 (= R64), S592 (= S124), T607 (≠ R139), D646 (= D178)
binding 6-O-phosphono-alpha-D-glucopyranose: D521 (= D57), T525 (= T61), D646 (= D178), T669 (= T202)
binding alpha-D-glucopyranose: S592 (= S124), F593 (≠ Y125), T609 (= T141), K610 (= K142), N645 (= N177), D646 (= D178), I666 (= I199), G670 (= G203), N672 (= N205), E697 (= E233), E731 (= E262)
binding magnesium ion: M679 (≠ A212), V682 (≠ I215), V685 (≠ L218), G687 (≠ N223)

Sites not aligning to the query:

binding phosphoaminophosphonic acid-adenylate ester: 19, 362, 369, 414, 415
binding 6-O-phosphono-alpha-D-glucopyranose: 73, 77, 198, 221, 402, 403, 404, 438, 850, 851, 852, 885, 886
binding alpha-D-glucopyranose: 144, 161, 162, 197, 198, 218, 222, 223, 224, 249, 283
binding magnesium ion: 234, 237, 239

Query Sequence

>351958 FitnessBrowser__Btheta:351958
MEKNIFKLDNEQLKAIVCSFRDKTEEGLKTENAEIQCIPTFIAPKTTHIKGKSLVLDLGG
TNYRVAIVDFDKATPTVHPNNGWKKDMSIMKSVGYTREELFKELADMIIGIKREEEMPIG
YCFSYPAESVPGGDAKLLRWTKGVDIKEMVGEFIGKPLLDYLNERNKIKFTGIKVVNDTI
ASLFAGLTDNSYDAYIGLIVGTGTNMATFIPADKIEKLDQSCNAHGLIPVNLESGNFHPP
FLTAVDDTVDAISGNPGKQRFEKAVSGMYLGDILKTAFPLEEFEEKFDAQKLTSIMNYPD
IYKDVYVQVAQWIYGRSAQLVAASLTGLIMLLKSYNKDIRKVCLVAEGSLFWSENRKDKN
YNILVMEKLRELLQLFGLEDIEVDIKSMNNANLIGTGIAALS

Or try a new SitesBLAST search

SitesBLAST's Database

SitesBLAST's database includes (1) SwissProt entries with experimentally-supported functional features; and (2) protein structures with bound ligands, from the BioLip database.

by Morgan Price, Arkin group
Lawrence Berkeley National Laboratory