SitesBLAST

8a6tA Cryo-em structure of the electron bifurcating fe-fe hydrogenase hydabc complex from thermoanaerobacter kivui in the reduced state (see paper)
31% identity, 72% coverage: 3:183/253 of query aligns to 6:204/571 of 8a6tA

query
sites
8a6tA

I

L

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T

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I

N

D

G

G

E

K

N

Q

Y

V

E

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T

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Q

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K

K

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G

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I

I

L

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K

K

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A

A

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L

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x
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C

I

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E

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A

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G

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S

-

K

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C

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L

binding fe2/s2 (inorganic) cluster: C36 (= C33), D37 (≠ H34), C47 (= C44), R48 (= R45), C50 (= C47), C63 (= C63)
binding iron/sulfur cluster: H95 (vs. gap), C99 (vs. gap), C102 (= C98), C108 (≠ V104), C146 (= C129), C149 (= C132), G150 (= G133), K151 (≠ L134), C152 (= C135), C156 (= C139), C189 (= C168), C192 (= C171), C195 (= C174), C199 (= C178), G202 (≠ N181)

Sites not aligning to the query:

binding 2 iron/2 sulfur/5 carbonyl/2 water inorganic cluster: 229, 230, 231, 298, 323, 352, 353, 357, 412, 500
binding iron/sulfur cluster: 299, 354, 496, 500

6tg9A Cryo-em structure of nadh reduced form of NAD+-dependent formate dehydrogenase from rhodobacter capsulatus (see paper)
24% identity, 85% coverage: 3:217/253 of query aligns to 21:265/949 of 6tg9A

query
sites
6tg9A

I

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M

binding fe2/s2 (inorganic) cluster: C51 (= C33), V59 (≠ L41), G60 (≠ A42), C62 (= C44), C65 (= C47), C79 (= C63)
binding 2-amino-5,6-dimercapto-7-methyl-3,7,8a,9-tetrahydro-8-oxa-1,3,9,10-tetraaza-anthracen-4-one guanosine dinucleotide: C255 (= C207)
binding iron/sulfur cluster: H111 (≠ C98), C115 (vs. gap), C118 (vs. gap), A120 (vs. gap), C124 (≠ K102), C176 (= C129), I177 (≠ A130), V178 (≠ L131), C179 (= C132), M180 (≠ G133), C182 (= C135), C186 (= C139), I206 (≠ L158), C218 (= C168), S220 (≠ G170), C221 (= C171), G222 (= G172), C224 (= C174), C228 (= C178), T230 (= T180), A231 (≠ N181), C252 (= C204), Y254 (≠ C206), C255 (= C207), V257 (≠ E209), C259 (≠ F211), F261 (≠ T213)

Sites not aligning to the query:

active site: 289, 380, 381, 545, 582, 583
binding 2-amino-5,6-dimercapto-7-methyl-3,7,8a,9-tetrahydro-8-oxa-1,3,9,10-tetraaza-anthracen-4-one guanosine dinucleotide: 289, 351, 352, 380, 414, 415, 419, 420, 421, 443, 444, 464, 467, 545, 546, 550, 582, 583, 583, 649, 650, 655, 680, 693, 698, 724, 820, 821, 823, 823, 824, 825, 829, 830, 833, 902, 918, 919
binding iron/sulfur cluster: 287, 289, 423

5xf9B Crystal structure of NAD+-reducing [nife]-hydrogenase in the air- oxidized state (see paper)
26% identity, 72% coverage: 3:185/253 of query aligns to 5:205/234 of 5xf9B

query
sites
5xf9B

I

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F

binding fe2/s2 (inorganic) cluster: C35 (= C33), G44 (≠ A42), C46 (= C44), R47 (= R45), C49 (= C47), C61 (= C63)
binding iron/sulfur cluster: F90 (≠ Q95), H95 (vs. gap), F96 (vs. gap), C97 (= C98), C100 (≠ N101), S103 (vs. gap), C106 (vs. gap), C145 (= C129), I146 (≠ A130), L147 (= L131), C148 (= C132), G149 (= G133), C151 (= C135), L174 (= L158), C198 (= C178), G201 (≠ N181), A202 (= A182)

7p8na Tmhydabc- t. Maritima hydrogenase with bridge closed (see paper)
30% identity, 74% coverage: 1:188/253 of query aligns to 1:209/642 of 7p8na

query
sites
7p8na

M

M

K

K

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C

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C
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C

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K

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K

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G

S

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C

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C

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A
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x
L

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K

K

binding fe2/s2 (inorganic) cluster: N32 (≠ T31), C34 (= C33), Y42 (≠ L41), G43 (≠ A42), C45 (= C44), R46 (= R45), C48 (= C47), C60 (= C63)
binding iron/sulfur cluster: H92 (vs. gap), D95 (vs. gap), C96 (vs. gap), C99 (= C98), C105 (vs. gap), Q108 (≠ E105), C143 (= C129), I144 (≠ A130), L145 (= L131), C146 (= C132), G147 (= G133), D148 (≠ L134), C149 (= C135), C153 (= C139), V161 (= V146), C186 (= C168), V187 (≠ I169), L188 (≠ G170), C189 (= C171), G190 (= G172), C192 (= C174), C196 (= C178), P197 (= P179), T198 (= T180), A200 (= A182), L201 (≠ I183)

Sites not aligning to the query:

binding fe2/s2 (inorganic) cluster: 575, 577, 579, 580, 612, 613, 615, 616
binding iron/sulfur cluster: 295, 350, 480, 481, 482, 486

7q5yA Structure of nadh:ubichinon oxidoreductase (complex i) of the hyperthermophilic eubacterium aquifex aeolicus
27% identity, 72% coverage: 1:183/253 of query aligns to 2:208/626 of 7q5yA

query
sites
7q5yA

M

V

K

K

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V

Y

I

I

N

D

G

D

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N

E

Y

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K

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K

T

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A

A

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E

N

N

N

G

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C
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C

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L

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A
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C

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R

F

M

C
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C

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V

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Y

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D

D

G

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E

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S

N

K

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A

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C

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Q

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K

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M

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L

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M

A

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R

C
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P

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C

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C

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K

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C
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C

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C

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x
Y

L

R

C
|
C

V

T

K

R

A

A

C
|
C

-

D

K

E

A

V

V

V

G

G

V
x
T

G

R

V

A

L

L

S

Y

L

V

V

E

N

D

K

R

G

G

I

F

Y

H

K

S

K

N

L

I

D

V

T

P

S

A

D

V

K

R

-

P

-

M

S

D

T

T

Q

S

K

T

C
|
C

I

E

G
x
M

C
|
C

G
|
G

S

I

C
|
C

A

V

N

H

V

V

C
|
C

P
|
P

T

V

N

G

A
|
A

I
|
I

binding fe2/s2 (inorganic) cluster: C34 (= C33), Y35 (≠ H34), G43 (≠ A42), C45 (= C44), R46 (= R45), C48 (= C47), C62 (= C63)
binding iron/sulfur cluster: H96 (≠ C98), D99 (vs. gap), C100 (vs. gap), C103 (vs. gap), A106 (vs. gap), C109 (≠ K102), Q112 (≠ E105), C151 (= C129), V152 (≠ A130), V153 (≠ L131), C154 (= C132), Y155 (≠ G133), C157 (= C135), C161 (= C139), T167 (≠ V144), C193 (= C168), M195 (≠ G170), C196 (= C171), G197 (= G172), C199 (= C174), C203 (= C178), P204 (= P179), A207 (= A182), I208 (= I183)

Sites not aligning to the query:

binding iron/sulfur cluster: 229, 231, 232, 234, 236, 264, 265, 382

8bedG Cryo-em structure of the arabidopsis thaliana i+iii2 supercomplex (ci peripheral tip) (see paper)
25% identity, 72% coverage: 1:183/253 of query aligns to 18:217/687 of 8bedG

query
sites
8bedG

M

I

K

E

I

V

V

F

I

V

N

D

G

G

E

Y

N

A

Y

V

E

K

T

V

Q

P

K

K

G

G

D

F

T

T

I

V

L

L

K

Q

V

A

A

C

R

E

R

V

N

A

N

G

I

V

Y

D

I

I

P

P

T
x
R

L

F

C
|
C

H
x
Y

S

H

D

S

A

R

L

L

P

S

G

I

L

A

A
x
G

T

N

C
|
C

R
|
R

F

M

C
|
C

I

L

V

V

E

E

V

V

I

-

D

-

G

E

E

K

E

S

S

P

K

K

V

P

A

V

A

A

S

S

C
|
C

I

A

S

M

P

P

A

A

N

L

P

P

G

G

N

-

R

-

E

-

I

M

E

K

V

I

I

K

T

T

D

D

S

T

D

P

K

I

I

A

K

K

R

K

M

A

R

R

K

E

-

G

V

V

I

M

A

E

M

F

L

L

Q

M

A

N

R
x
H

-

P

-

L

-
x
D

C
|
C

P

P

-
x
I

-
x
C

-

D

-
x
Q

-
x
G

N

G

N

E

K
x
C

E

D

V
x
L

E
x
Q

K

D

F

Q

A

S

K

M

A

A

F

F

G

G

V

S

E

D

K

R

R

G

K

R

V

F

N

T

R

E

F

M

K

K

-

R

-

S

-

V

L

V

E

D

K

K

G

N

-

L

-

G

-

P

-

L

-

V

-

K

-

T

-

V

-

M

E

T

D

R

C
|
C

A
x
I

L
x
Q

C
|
C

G
x
T

L

R

C
|
C

V

V

K

R

-

F

A

A

C

S

K

E

A

V

V

A

G

G

V

V

G

Q

V

D

L

L

S

G

L

I

V

L

N

G

K

R

G

G

I

S

Y

G

K

E

L
x
I

D

G

T

T

S

Y

D

V

K

E

S

K

T

L

Q

M

K

T

C

S

I

E

G

L

C

S

G

G

S

N

C

V

A

I

N

D

V

I

C
|
C

P

P

T
x
V

N

G

A
|
A

I
x
L

binding fe2/s2 (inorganic) cluster: R48 (≠ T31), C50 (= C33), Y51 (≠ H34), G59 (≠ A42), C61 (= C44), R62 (= R45), C64 (= C47), C78 (= C63)
binding iron/sulfur cluster: H110 (≠ R97), D113 (vs. gap), C114 (= C98), C117 (vs. gap), Q119 (vs. gap), G120 (vs. gap), C123 (≠ K102), L125 (≠ V104), Q126 (≠ E105), C162 (= C129), I163 (≠ A130), Q164 (≠ L131), C165 (= C132), T166 (≠ G133), C168 (= C135), I192 (≠ L158), C212 (= C178), V214 (≠ T180), A216 (= A182), L217 (≠ I183)
binding : I116 (vs. gap)

Sites not aligning to the query:

binding : 224, 305, 306, 589, 590, 595, 596, 599, 600, 602, 603, 606

7a23C Plant mitochondrial respiratory complex i (see paper)
25% identity, 72% coverage: 1:183/253 of query aligns to 25:224/693 of 7a23C

query
sites
7a23C

M

I

K

E

I

V

V

F

I

V

N

D

G

G

E

Y

N

A

Y

V

E

K

T

V

Q

P

K

K

G

G

D

F

T

T

I

V

L

L

K

Q

V

A

A

C

R

E

R

V

N

A

N

G

I

V

Y

D

I

I

P

P

T
x
R

L

F

C
|
C

H
x
Y

S

H

D

S

A

R

L

L

P

S

G

I

L

A

A

G

T

N

C
|
C

R

R

F

M

C
|
C

I

L

V

V

E

E

V

V

I

-

D

-

G

E

E

K

E

S

S

P

K

K

V

P

A

V

A

A

S

S

C
|
C

I

A

S

M

P

P

A

A

N

L

P

P

G

G

N

-

R

-

E

-

I

M

E

K

V

I

I

K

T

T

D

D

S

T

D

P

K

I

I

A

K

K

R

K

M

A

R

R

K

E

-

G

V

V

I

M

A

E

M

F

L

L

Q

M

A

N

R
x
H

-

P

-

L

-
x
D

C
|
C

P

P

-

I

-
x
C

-

D

-

Q

-
x
G

N

G

N

E

K
x
C

E

D

V
x
L

E
x
Q

K

D

F

Q

A

S

K

M

A

A

F

F

G

G

V

S

E

D

K

R

R

G

K

R

V

F

N

T

R

E

F

M

K

K

-

R

-

S

-

V

L

V

E

D

K

K

G

N

-

L

-

G

-

P

-

L

-

V

-

K

-

T

-

V

-

M

E

T

D

R

C
|
C

A
x
I

L
x
Q

C
|
C

G
x
T

L
x
R

C
|
C

V

V

K

R

-

F

A

A

C

S

K

E

A

V

V

A

G

G

V

V

G

Q

V

D

L

L

S

G

L

I

V

L

N

G

K

R

G

G

I

S

Y

G

K

E

L
x
I

D

G

T

T

S

Y

D

V

K

E

S

K

T

L

Q

M

K

T

C

S

I

E

G

L

C

S

G

G

S

N

C

V

A

I

N

D

V

I

C
|
C

P
|
P

T
x
V

N
x
G

A

A

I

L

binding fe2/s2 (inorganic) cluster: R55 (≠ T31), C57 (= C33), Y58 (≠ H34), C68 (= C44), C71 (= C47), C85 (= C63)
binding iron/sulfur cluster: H117 (≠ R97), D120 (vs. gap), C121 (= C98), C124 (vs. gap), G127 (vs. gap), C130 (≠ K102), L132 (≠ V104), Q133 (≠ E105), C169 (= C129), I170 (≠ A130), Q171 (≠ L131), C172 (= C132), T173 (≠ G133), R174 (≠ L134), C175 (= C135), I199 (≠ L158), C219 (= C178), P220 (= P179), V221 (≠ T180), G222 (≠ N181)

7arcG Cryo-em structure of polytomella complex-i (peripheral arm) (see paper)
24% identity, 72% coverage: 1:183/253 of query aligns to 6:205/682 of 7arcG

query
sites
7arcG

M

M

K

E

I

V

V

F

I

V

N

N

G

G

E

E

N

A

Y

V

E

V

T

V

Q

P

K

K

G

N

D

F

T

T

I

V

L

L

K

Q

V

A

A

C

R

D

R

A

N

A

N

G

I

V

Y

D

I

V

P

P

T
x
R

L

F

C
|
C

H
x
Y

S

H

D

Q

A

R

L

L

P

S

G

I

L

A

A
x
G

T

N

C
|
C

R
|
R

F

M

C
|
C

I

L

V

V

E

E

V

I

I

-

D

-

G

E

E

K

E

A

S

P

K

K

V

P

A

V

A

A

S

S

C
|
C

I

A

S

F

P

P

A

A

N

G

P

P

G

G

N

-

R

-

E

-

I

M

E

K

V

I

I

K

T

T

D

D

S

T

D

P

K

V

I

I

K

K

R

K

M

A

R

R

K

E

-

G

V

V

I

M

A

E

M

F

L

L

-

I

-

N

-
x
H

Q

P

A

L

R
x
D

C
|
C

P

P

-

I

-
x
C

-

D

-
x
Q

-

G

N

G

N

E

K
x
C

E

D

V

L

E
x
Q

K

D

F

Q

A

A

K

M

A

I

F

F

G

G

V

S

E

D

K

R

R

S

K

R

V

F

N

I

R

E

F

Y

K

K

L

R

E

A

K

V

G

A

E

D

D

K

-

N

-

L

-

G

-

P

-

L

-

I

-

K

-

T

-

S

-

M

-

N

-

R

C
|
C

A
x
I

L

H

C
|
C

G

T

L

R

C
|
C

V

V

K

R

A

F

C

T

K

H

A

E

V

V

-

A

G

G

V

T

G

S

V

E

L

L

S

G

L

I

V

T

N

G

K

R

G

G

I

R

Y

D

K

S

K

E

L

V

D

G

T

T

S

Y

D

I

K

E

S

K

T

L

Q

H

K

S

C

S

I

E

G

L

C

S

G

G

S

N

C

V

A

I

N

D

V

L

C
|
C

P

P

T
x
V

N

G

A
|
A

I
x
L

binding fe2/s2 (inorganic) cluster: R36 (≠ T31), C38 (= C33), Y39 (≠ H34), G47 (≠ A42), C49 (= C44), R50 (= R45), C52 (= C47), C66 (= C63)
binding iron/sulfur cluster: H98 (vs. gap), D101 (≠ R97), C102 (= C98), C105 (vs. gap), Q107 (vs. gap), C111 (≠ K102), Q114 (≠ E105), C150 (= C129), I151 (≠ A130), C153 (= C132), C156 (= C135), C200 (= C178), V202 (≠ T180), A204 (= A182), L205 (≠ I183)

Sites not aligning to the query:

binding : 272, 274, 275, 277, 539, 579

6x89S1 radiata mitochondrial complex I* (see paper)
25% identity, 72% coverage: 1:183/253 of query aligns to 19:218/688 of 6x89S1

query
sites
6x89S1

M

I

K

E

I

V

V

F

I

V

N

D

G

G

E

Y

N

P

Y

V

E

K

T

I

Q

P

K

K

G

G

D

M

T

T

I

V

L

L

K

Q

V

A

A

C

R

E

R

V

N

A

N

G

I

V

Y

D

I

I

P

P

T

R

L

F

C
|
C

H

Y

S

H

D

S

A

R

L

L

P

S

G

I

L

A

A
x
G

T

N

C
|
C

R
|
R

F

M

C
|
C

I

L

V

V

E

E

V

V

I

-

D

-

G

E

E

K

E

S

S

P

K

K

V

P

A

V

A

A

S

S

C
|
C

I

A

S

M

P

P

A

A

N

L

P

P

G

G

N

-

R

-

E

-

I

M

E

K

V

I

I

K

T

T

D

D

S

T

D

P

K

V

I

A

K

K

R

K

M

A

R

R

K

E

-

G

V

V

I

M

A

E

M

F

L

L

Q

M

A

N

R
x
H

-

P

-

L

-

D

C
|
C

P

P

-

I

-
x
C

-

D

-

Q

-

G

N

G

N

E

K
x
C

E

D

V
x
L

E

Q

K

D

F

Q

A

S

K

M

A

A

F

F

G

G

V

S

E

D

K

R

R

G

K

R

-

F

-

T

-

E

V

V

N

K

R

R

F

S

K

V

L

V

E

D

K

K

G

N

-

L

-

G

-

P

-

L

-

V

-

K

-

T

-

V

-

M

E

T

D
x
R

C
|
C

A
x
I

L
x
Q

C
|
C

G

T

L

R

C
|
C

V

V

K

R

-

F

A

A

C

T

K

E

A

V

V

A

G

G

V

V

G

Q

V

D

L

L

S

G

L

M

V

L

N

G

K

R

G

G

I

S

Y

G

K

E

L

I

D

G

T

T

S

Y

D

V

K

E

S

K

T

L

Q

L

K

T

C

S

I

E

G

L

C

S

G

G

S

N

C

V

A

I

N

D

V

I

C
|
C

P
|
P

T
x
V

N
x
G

A

A

I

L

binding fe2/s2 (inorganic) cluster: C51 (= C33), G60 (≠ A42), C62 (= C44), R63 (= R45), C65 (= C47), C79 (= C63)
binding iron/sulfur cluster: H111 (≠ R97), C115 (= C98), C118 (vs. gap), C124 (≠ K102), L126 (≠ V104), R162 (≠ D128), C163 (= C129), I164 (≠ A130), Q165 (≠ L131), C166 (= C132), C169 (= C135), C213 (= C178), P214 (= P179), V215 (≠ T180), V215 (≠ T180), G216 (≠ N181)

Sites not aligning to the query:

binding : 306, 307, 590, 591, 596, 597, 600, 603, 604, 607, 612

5lc5G Structure of mammalian respiratory complex i, class2 (see paper)
27% identity, 39% coverage: 1:99/253 of query aligns to 2:95/685 of 5lc5G

query
sites
5lc5G

M

I

K

E

I

V

V

F

I

V

N

D

G

G

E

Q

N

S

Y

V

E

M

T

V

Q

E

K

P

G

G

D

T

T

T

I

V

L

L

K

Q

V

A

A

C

R

E

R

K

N

V

N

G

I

M

Y

Q

I

I

P

P

T
x
R

L

F

C
|
C

H

Y

S

H

D

E

A

R

L

L

P

S

G

V

L

A

A
x
G

T

N

C
|
C

R

R

F

M

C
|
C

I

L

V

V

E

E

V

I

I

-

D

-

G

E

E

K

E

A

S

P

K

K

V

V

A

V

A

A

S

A

C
|
C

I

A

S

M

P

P

A

V

N

M

P

K

G

G

N

-

R

-

E

-

I

W

E

N

V

I

I

L

T

T

D

N

S

S

D

E

K

K

I

T

K

K

R

K

M

A

R

R

K

E

V

G

I

V

A

M

M

E

L

F

L

L

Q

L

A

A

R

N

C
x
H

P

P

binding fe2/s2 (inorganic) cluster: R32 (≠ T31), C34 (= C33), G43 (≠ A42), C45 (= C44), C48 (= C47), C62 (= C63)
binding iron/sulfur cluster: H94 (≠ C98)

Sites not aligning to the query:

binding iron/sulfur cluster: 97, 98, 101, 107, 110, 146, 147, 149, 152, 196, 199

4xdcA Active semisynthetic [fefe]-hydrogenase cpi with aza-dithiolato- bridged [2fe] cofactor (see paper)
28% identity, 72% coverage: 3:183/253 of query aligns to 4:205/581 of 4xdcA

query
sites
4xdcA

I

I

V

I

I

I

N

N

G

G

E

V

N

Q

Y

F

E

N

T

T

Q

D

K

E

G

D

D

T

T

T

I

I

L

L

K

K

V

F

A

A

R

R

R

D

N

N

I

I

Y

D

I

I

P

S

T
x
A

L

L

C
|
C

H
x
F

-

L

S

N

D

N

A

C

L
x
N

P

N

G
x
D

L

I

A

N

T

K

C
|
C

R
x
E

F

I

C
|
C

I

T

V

V

E

E

V

V

I

-

D

-

G

-

E

E

E

G

S

T

K

G

V

L

A

V

A

T

S

A

C
|
C

I

D

S

T

P

L

A

I

N

E

P

D

G

G

N

-

R

-

E

-

I

M

E

I

V

I

I

N

T

T

D

N

S

S

D

D

K

A

I

V

-

N

K

E

R

K

M

I

R

K

K

S

V

R

I

I

A

S

M

Q

L

L

-

D

-

I

-
x
H

Q

E

A
x
F

R
x
K

C
|
C

P

G

-

P

-
x
C

N

N

N

R

K
x
R

E

E

V

N

E
x
C

K

E

F

F

A

L

K

K

A

L

F

V

G

I

V

K

E

Y

K

K

R

A

K

R

V

A

N

S

R

K

F

P

K

F

L

L

E

P

K

K

G

D

E

K

D

T

-

E

-

Y

-

V

-

D

-

E

-

R

-

S

-

K

-

S

-

L

-

T

-

V

-

D

-

R

-

T

-

K

C
|
C

A
x
L

L
|
L

C
|
C

G
|
G

L

R

C
|
C

V

V

K

N

A

A

C
|
C

-

G

K

K

A

N

V
x
T

G

E

V

T

G

Y

V
x
A

L
x
M

S

K

L

F

V

L

N

N

K

K

G

N

I

G

Y

K

K

T

K

I

L
x
I

D

G

T

A

S

E

D

D

K

E

-

K

-

C

-

F

S

D

T

D

Q

T

K

N

C
|
C

I
x
L

G
x
L

C
|
C

G
|
G

S
x
Q

C
|
C

A

I

N

I

V

A

C
|
C

P
|
P

T
x
V

N
x
A

A
|
A

I
x
L

binding fe2/s2 (inorganic) cluster: A32 (≠ T31), C34 (= C33), F35 (≠ H34), C46 (= C44), E47 (≠ R45), C49 (= C47), C62 (= C63)
binding magnesium ion: N40 (≠ L38), D42 (≠ G40)
binding iron/sulfur cluster: H94 (vs. gap), F96 (≠ A96), K97 (≠ R97), C98 (= C98), C101 (vs. gap), R104 (≠ K102), C107 (≠ E105), C147 (= C129), L148 (≠ A130), L149 (= L131), C150 (= C132), G151 (= G133), C153 (= C135), C157 (= C139), T161 (≠ V142), A165 (≠ V146), M166 (≠ L147), I177 (≠ L158), C190 (= C168), L191 (≠ I169), L192 (≠ G170), C193 (= C171), G194 (= G172), Q195 (≠ S173), C196 (= C174), C200 (= C178), P201 (= P179), V202 (≠ T180), A203 (≠ N181), A204 (= A182), L205 (≠ I183)

Sites not aligning to the query:

active site: 279, 282, 299, 319, 358, 361, 366, 503
binding dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiolatato-1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+): 230, 231, 232, 299, 324, 325, 353, 354, 358, 417, 497, 503
binding iron/sulfur cluster: 300, 355, 497, 498, 499, 503

8aj6A Cyanide-bound [fefe]-hydrogenase i from clostridium pasteurianum (cpi) (see paper)
28% identity, 72% coverage: 3:183/253 of query aligns to 4:205/580 of 8aj6A

query
sites
8aj6A

I

I

V

I

I

I

N

N

G

G

E

V

N

Q

Y

F

E

N

T

T

Q

D

K

E

G

D

D

T

T

T

I

I

L

L

K

K

V

F

A

A

R

R

R

D

N

N

I

I

Y

D

I

I

P

S

T
x
A

L

L

C
|
C

H
x
F

-

L

S

N

D

N

A

C

L
x
N

P

N

G
x
D

L

I

A

N

T

K

C
|
C

R
x
E

F

I

C
|
C

I

T

V

V

E

E

V

V

I

-

D

-

G

-

E

E

E

G

S

T

K

G

V

L

A

V

A

T

S

A

C
|
C

I

D

S

T

P

L

A

I

N

E

P

D

G

G

N

-

R

-

E

-

I

M

E

I

V

I

I

N

T

T

D

N

S

S

D

D

K

A

I

V

-

N

K

E

R

K

M

I

R

K

K

S

V

R

I

I

A

S

M

Q

L

L

-

D

-

I

-
x
H

Q

E

A
x
F

R
x
K

C
|
C

P

G

-

P

-
x
C

N

N

N

R

K
x
R

E

E

V

N

E
x
C

K

E

F

F

A

L

K

K

A

L

F

V

G

I

V

K

E

Y

K

K

R

A

K

R

V

A

N

S

R

K

F

P

K

F

L

L

E

P

K

K

G

D

E

K

D

T

-

E

-

Y

-

V

-

D

-

E

-

R

-

S

-

K

-

S

-

L

-

T

-

V

-

D

-

R

-

T

-

K

C
|
C

A
x
L

L
|
L

C
|
C

G
|
G

L

R

C
|
C

V

V

K

N

A

A

C
|
C

-

G

K

K

A

N

V
x
T

G

E

V

T

G

Y

V

A

L
x
M

S

K

L

F

V

L

N

N

K

K

G

N

I

G

Y

K

K

T

K

I

L
x
I

D

G

T

A

S

E

D

D

K

E

-

K

-

C

-

F

S

D

T

D

Q

T

K

N

C
|
C

I
x
L

G
x
L

C
|
C

G
|
G

S

Q

C
|
C

A

I

N

I

V

A

C
|
C

P
|
P

T
x
V

N

A

A
|
A

I
x
L

binding fe2/s2 (inorganic) cluster: A32 (≠ T31), C34 (= C33), F35 (≠ H34), C46 (= C44), E47 (≠ R45), C49 (= C47), C62 (= C63)
binding magnesium ion: N40 (≠ L38), D42 (≠ G40)
binding iron/sulfur cluster: H94 (vs. gap), F96 (≠ A96), K97 (≠ R97), C98 (= C98), C101 (vs. gap), R104 (≠ K102), C107 (≠ E105), C147 (= C129), L148 (≠ A130), L149 (= L131), C150 (= C132), G151 (= G133), C153 (= C135), C157 (= C139), T161 (≠ V142), M166 (≠ L147), I177 (≠ L158), C190 (= C168), L191 (≠ I169), L192 (≠ G170), C193 (= C171), G194 (= G172), C196 (= C174), C200 (= C178), P201 (= P179), V202 (≠ T180), A204 (= A182), L205 (≠ I183)

Sites not aligning to the query:

binding iron/sulfur cluster: 300, 355, 498, 499, 503
binding Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form): 230, 231, 232, 299, 324, 325, 353, 354, 358, 417, 497, 503

4xddA Apo [fefe]-hydrogenase cpi (see paper)
28% identity, 72% coverage: 3:183/253 of query aligns to 4:205/582 of 4xddA

query
sites
4xddA

I

I

V

I

I

I

N

N

G

G

E

V

N

Q

Y

F

E

N

T

T

Q

D

K

E

G

D

D

T

T

T

I

I

L

L

K

K

V

F

A

A

R

R

R

D

N

N

I

I

Y

D

I

I

P

S

T
x
A

L

L

C
|
C

H
x
F

-

L

S

N

D

N

A

C

L
x
N

P

N

G
x
D

L

I

A

N

T

K

C
|
C

R
x
E

F

I

C
|
C

I

T

V

V

E

E

V

V

I

-

D

-

G

-

E

E

E

G

S

T

K

G

V

L

A

V

A

T

S

A

C
|
C

I

D

S

T

P

L

A

I

N

E

P

D

G

G

N

-

R

-

E

-

I

M

E

I

V

I

I

N

T

T

D

N

S

S

D

D

K

A

I

V

-

N

K

E

R

K

M

I

R

K

K

S

V

R

I

I

A

S

M

Q

L

L

-

D

-

I

-
x
H

Q

E

A
x
F

R
x
K

C
|
C

P

G

-

P

-
x
C

N

N

N

R

K
x
R

E

E

V

N

E
x
C

K

E

F

F

A
x
L

K

K

A

L

F

V

G

I

V

K

E

Y

K

K

R

A

K

R

V

A

N

S

R

K

F

P

K

F

L

L

E

P

K

K

G

D

E

K

D

T

-

E

-

Y

-

V

-

D

-

E

-

R

-

S

-

K

-

S

-

L

-

T

-

V

-

D

-

R

-

T

-
x
K

C
|
C

A
x
L

L
|
L

C
|
C

G
|
G

L

R

C
|
C

V

V

K

N

A

A

C
|
C

-

G

K

K

A

N

V
x
T

G

E

V

T

G

Y

V
x
A

L
x
M

S

K

L

F

V

L

N

N

K

K

G

N

I

G

Y

K

K

T

K

I

L
x
I

D

G

T

A

S

E

D

D

K

E

-

K

-

C

-

F

S

D

T

D

Q

T

K

N

C
|
C

I
x
L

G
x
L

C
|
C

G
|
G

S
x
Q

C
|
C

A

I

N

I

V

A

C
|
C

P
|
P

T
x
V

N

A

A
|
A

I
x
L

binding fe2/s2 (inorganic) cluster: A32 (≠ T31), C34 (= C33), F35 (≠ H34), C46 (= C44), E47 (≠ R45), C49 (= C47), C62 (= C63)
binding magnesium ion: N40 (≠ L38), D42 (≠ G40)
binding iron/sulfur cluster: H94 (vs. gap), F96 (≠ A96), K97 (≠ R97), C98 (= C98), C101 (vs. gap), R104 (≠ K102), C107 (≠ E105), L110 (≠ A108), K146 (vs. gap), C147 (= C129), L148 (≠ A130), L149 (= L131), C150 (= C132), G151 (= G133), C153 (= C135), C157 (= C139), T161 (≠ V142), A165 (≠ V146), M166 (≠ L147), I177 (≠ L158), C190 (= C168), L191 (≠ I169), L192 (≠ G170), C193 (= C171), G194 (= G172), Q195 (≠ S173), C196 (= C174), C200 (= C178), P201 (= P179), V202 (≠ T180), A204 (= A182), L205 (≠ I183)

Sites not aligning to the query:

active site: 279, 282, 299, 319, 358, 361, 366, 503
binding iron/sulfur cluster: 300, 355, 497, 498, 499, 503

5byqA Semisynthetic [fefe]-hydrogenase cpi with oxodithiolato-bridged [2fe] cofactor (see paper)
28% identity, 72% coverage: 3:183/253 of query aligns to 3:204/580 of 5byqA

query
sites
5byqA

I

I

V

I

I

I

N

N

G

G

E

V

N

Q

Y

F

E

N

T

T

Q

D

K

E

G

D

D

T

T

T

I

I

L

L

K

K

V

F

A

A

R

R

R

D

N

N

I

I

Y

D

I

I

P

S

T
x
A

L

L

C
|
C

H
x
F

-

L

S

N

D

N

A

C

L
x
N

P

N

G
x
D

L

I

A

N

T

K

C
|
C

R
x
E

F

I

C
|
C

I

T

V

V

E

E

V

V

I

-

D

-

G

-

E

E

E

G

S

T

K

G

V

L

A

V

A

T

S

A

C
|
C

I

D

S

T

P

L

A

I

N

E

P

D

G

G

N

-

R

-

E

-

I

M

E

I

V

I

I

N

T

T

D

N

S

S

D

D

K

A

I

V

-

N

K

E

R

K

M

I

R

K

K

S

V

R

I

I

A

S

M

Q

L

L

-

D

-

I

-
x
H

Q

E

A
x
F

R
x
K

C
|
C

P

G

-

P

-
x
C

N

N

N

R

K
x
R

E

E

V

N

E
x
C

K

E

F

F

A

L

K

K

A

L

F

V

G

I

V

K

E

Y

K

K

R

A

K

R

V

A

N

S

R

K

F

P

K

F

L

L

E

P

K

K

G

D

E

K

D

T

-

E

-

Y

-

V

-

D

-

E

-

R

-

S

-

K

-

S

-

L

-

T

-

V

-

D

-

R

-

T

-
x
K

C
|
C

A
x
L

L
|
L

C
|
C

G
|
G

L

R

C
|
C

V

V

K

N

A

A

C
|
C

-

G

K

K

A

N

V
x
T

G

E

V

T

G

Y

V
x
A

L
x
M

S

K

L

F

V

L

N

N

K

K

G

N

I

G

Y

K

K

T

K

I

L
x
I

D

G

T

A

S

E

D

D

K

E

-

K

-

C

-

F

S

D

T

D

Q

T

K

N

C
|
C

I
x
L

G
x
L

C
|
C

G
|
G

S
x
Q

C
|
C

A

I

N

I

V

A

C
|
C

P
|
P

T
x
V

N

A

A
|
A

I
x
L

binding fe2/s2 (inorganic) cluster: A31 (≠ T31), C33 (= C33), F34 (≠ H34), C45 (= C44), E46 (≠ R45), C48 (= C47), C61 (= C63)
binding magnesium ion: N39 (≠ L38), D41 (≠ G40)
binding iron/sulfur cluster: H93 (vs. gap), F95 (≠ A96), K96 (≠ R97), C97 (= C98), C100 (vs. gap), R103 (≠ K102), C106 (≠ E105), K145 (vs. gap), C146 (= C129), L147 (≠ A130), L148 (= L131), C149 (= C132), G150 (= G133), C152 (= C135), C156 (= C139), T160 (≠ V142), A164 (≠ V146), M165 (≠ L147), I176 (≠ L158), C189 (= C168), L190 (≠ I169), L191 (≠ G170), C192 (= C171), G193 (= G172), Q194 (≠ S173), C195 (= C174), C199 (= C178), P200 (= P179), V201 (≠ T180), A203 (= A182), L204 (≠ I183)

Sites not aligning to the query:

active site: 278, 281, 298, 318, 357, 360, 365, 502
binding bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+): 229, 230, 231, 298, 323, 324, 352, 353, 357, 416, 496, 502
binding iron/sulfur cluster: 299, 354, 496, 497, 498, 502

5bysA Semisynthetic [fefe]-hydrogenase cpi with sulfur-dithiolato-bridged [2fe] cofactor (see paper)
28% identity, 72% coverage: 3:183/253 of query aligns to 3:204/576 of 5bysA

query
sites
5bysA

I

I

V

I

I

I

N

N

G

G

E

V

N

Q

Y

F

E

N

T

T

Q

D

K

E

G

D

D

T

T

T

I

I

L

L

K

K

V

F

A

A

R

R

R

D

N

N

I

I

Y

D

I

I

P

S

T
x
A

L

L

C
|
C

H
x
F

-

L

S

N

D

N

A

C

L
x
N

P

N

G
x
D

L

I

A

N

T

K

C
|
C

R
x
E

F

I

C
|
C

I

T

V

V

E

E

V

V

I

-

D

-

G

-

E

E

E

G

S

T

K

G

V

L

A

V

A

T

S

A

C
|
C

I

D

S

T

P

L

A

I

N

E

P

D

G

G

N

-

R

-

E

-

I

M

E

I

V

I

I

N

T

T

D

N

S

S

D

D

K

A

I

V

-

N

K

E

R

K

M

I

R

K

K

S

V

R

I

I

A

S

M

Q

L

L

-

D

-

I

-
x
H

Q

E

A
x
F

R
x
K

C
|
C

P

G

-

P

-
x
C

N

N

N

R

K

R

E

E

V

N

E
x
C

K

E

F

F

A

L

K

K

A

L

F

V

G

I

V

K

E

Y

K

K

R

A

K

R

V

A

N

S

R

K

F

P

K

F

L

L

E

P

K

K

G

D

E

K

D

T

-

E

-

Y

-

V