SitesBLAST
Comparing CCNA_00424 FitnessBrowser__Caulo:CCNA_00424 to proteins with known functional sites using BLASTp with E ≤ 0.001.
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Found 20 (the maximum) hits to proteins with known functional sites (download)
6x9lA Crystal structure of aldehyde dehydrogenasE C (aldc) mutant (c291a) from pseudomonas syringae in complexed with NAD+ and octanal (see paper)
55% identity, 98% coverage: 6:473/479 of query aligns to 13:481/485 of 6x9lA
- active site: N154 (= N147), E252 (= E245), A286 (≠ C279), E462 (= E454)
- binding nicotinamide-adenine-dinucleotide: I150 (= I143), T151 (= T144), W153 (= W146), N154 (= N147), Q159 (= Q152), K177 (= K170), E180 (= E173), G210 (= G203), P211 (= P204), G214 (= G207), T229 (= T222), G230 (= G223), S231 (= S224), E252 (= E245), L253 (= L246), A286 (≠ C279), E386 (= E378), F388 (= F380), F451 (= F443)
- binding octanal: W155 (= W148), S285 (= S278)
3ty7B Crystal structure of aldehyde dehydrogenase family protein from staphylococcus aureus
48% identity, 99% coverage: 1:472/479 of query aligns to 2:452/454 of 3ty7B
Q56YU0 Aldehyde dehydrogenase family 2 member C4; ALDH1a; Protein REDUCED EPIDERMAL FLUORESCENCE 1; EC 1.2.1.3 from Arabidopsis thaliana (Mouse-ear cress) (see paper)
39% identity, 98% coverage: 3:470/479 of query aligns to 18:492/501 of Q56YU0
- G152 (vs. gap) mutation to E: In ref1-7; reduced activity on sinapaldehyde.
- G416 (≠ A395) mutation to R: In ref1-6; reduced activity on sinapaldehyde.
4pxlA Structure of zm aldh2-3 (rf2c) in complex with NAD (see paper)
41% identity, 98% coverage: 3:470/479 of query aligns to 4:477/486 of 4pxlA
- active site: N154 (= N147), K177 (= K170), E253 (= E245), C287 (= C279), E384 (= E378), D461 (≠ E454)
- binding nicotinamide-adenine-dinucleotide: I150 (= I143), V151 (≠ T144), P152 (= P145), W153 (= W146), K177 (= K170), E180 (= E173), G210 (= G203), G214 (= G207), A215 (= A208), F228 (= F221), G230 (= G223), S231 (= S224), V234 (≠ A227), E253 (= E245), G255 (= G247), C287 (= C279), Q334 (= Q325), K337 (= K328), E384 (= E378), F386 (= F380)
5gtlA NADPH complex structure of aldehyde dehydrogenase from bacillus cereus
38% identity, 98% coverage: 1:469/479 of query aligns to 13:486/491 of 5gtlA
- active site: N165 (= N147), K188 (= K170), E263 (= E245), C297 (= C279), E394 (= E378), E471 (= E454)
- binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I161 (= I143), P163 (= P145), K188 (= K170), A190 (≠ S172), E191 (= E173), Q192 (≠ I174), G221 (= G203), G225 (= G207), G241 (= G223), S242 (= S224), T245 (≠ A227), L264 (= L246), C297 (= C279), E394 (= E378), F396 (= F380)
5gtkA NAD+ complex structure of aldehyde dehydrogenase from bacillus cereus
38% identity, 98% coverage: 1:469/479 of query aligns to 13:486/491 of 5gtkA
- active site: N165 (= N147), K188 (= K170), E263 (= E245), C297 (= C279), E394 (= E378), E471 (= E454)
- binding nicotinamide-adenine-dinucleotide: I161 (= I143), I162 (≠ T144), P163 (= P145), W164 (= W146), K188 (= K170), E191 (= E173), G221 (= G203), G225 (= G207), A226 (= A208), F239 (= F221), G241 (= G223), S242 (= S224), T245 (≠ A227), Y248 (≠ E230), L264 (= L246), C297 (= C279), Q344 (= Q325), R347 (≠ K328), E394 (= E378), F396 (= F380)
7jwwA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 12:485/494 of 7jwwA
- active site: N163 (= N147), K186 (= K170), E262 (= E245), C296 (= C279), E393 (= E378), E470 (= E454)
- binding 5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (≠ Q103), T122 (≠ G107), F164 (≠ W148), M168 (≠ Q152), Y290 (≠ M273), C295 (≠ S278), C296 (= C279), I297 (≠ N280), V453 (≠ P437), F459 (= F443)
7jwvA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 12:485/494 of 7jwvA
- active site: N163 (= N147), K186 (= K170), E262 (= E245), C296 (= C279), E393 (= E378), E470 (= E454)
- binding 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (≠ Q103), T122 (≠ G107), F164 (≠ W148), M168 (≠ Q152), Y290 (≠ M273), C295 (≠ S278), I297 (≠ N280), V453 (≠ P437), F459 (= F443)
7jwuA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 12:485/494 of 7jwuA
- active site: N163 (= N147), K186 (= K170), E262 (= E245), C296 (= C279), E393 (= E378), E470 (= E454)
- binding nicotinamide-adenine-dinucleotide: I159 (= I143), I160 (≠ T144), P161 (= P145), W162 (= W146), N163 (= N147), K186 (= K170), E189 (= E173), G219 (= G203), G223 (= G207), A224 (= A208), F237 (= F221), T238 (= T222), G239 (= G223), S240 (= S224), V243 (≠ A227), L263 (= L246), C296 (= C279), Q343 (= Q325), K346 (= K328), E393 (= E378), F395 (= F380)
- binding 1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: T122 (≠ G107), F164 (≠ W148), W171 (≠ C155), Y290 (≠ M273), C295 (≠ S278), I297 (≠ N280), V453 (≠ P437), F459 (= F443)
7jwtA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 12:485/494 of 7jwtA
- active site: N163 (= N147), K186 (= K170), E262 (= E245), C296 (= C279), E393 (= E378), E470 (= E454)
- binding 6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (≠ Q103), T122 (≠ G107), F164 (≠ W148), M168 (≠ Q152), W171 (≠ C155), Y290 (≠ M273), C295 (≠ S278), V453 (≠ P437), F459 (= F443)
7jwsA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 12:485/494 of 7jwsA
- active site: N163 (= N147), K186 (= K170), E262 (= E245), C296 (= C279), E393 (= E378), E470 (= E454)
- binding 1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (≠ Q103), T122 (≠ G107), F164 (≠ W148), M168 (≠ Q152), W171 (≠ C155), Y290 (≠ M273), C295 (≠ S278), I297 (≠ N280), V453 (≠ P437), F459 (= F443)
6dumA Aldh1a1 n121s in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2- (oxetan-3-yl)-5-phenyl-2,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g) (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 12:485/494 of 6dumA
- active site: N163 (= N147), K186 (= K170), E262 (= E245), C296 (= C279), E393 (= E378), E470 (= E454)
- binding 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (≠ Q103), T122 (≠ G107), F164 (≠ W148), M168 (≠ Q152), W171 (≠ C155), H286 (≠ A269), Y290 (≠ M273), C295 (≠ S278), C296 (= C279), I297 (≠ N280), G451 (= G436), V453 (≠ P437), F459 (= F443)
- binding 1,4-dihydronicotinamide adenine dinucleotide: I159 (= I143), I160 (≠ T144), P161 (= P145), W162 (= W146), N163 (= N147), K186 (= K170), E189 (= E173), G219 (= G203), P220 (= P204), G223 (= G207), A224 (= A208), F237 (= F221), T238 (= T222), G239 (= G223), S240 (= S224), V243 (≠ A227), L263 (= L246), C296 (= C279), Q343 (= Q325), K346 (= K328), E393 (= E378), F395 (= F380)
4wp7A Structure of human aldh1a1 with inhibitor cm026 (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 12:485/494 of 4wp7A
- active site: N163 (= N147), K186 (= K170), E262 (= E245), C296 (= C279), E393 (= E378), E470 (= E454)
- binding 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione: G118 (≠ Q103), T122 (≠ G107), F164 (≠ W148), G287 (≠ S270), Y290 (≠ M273), C295 (≠ S278), I297 (≠ N280), G451 (= G436), V453 (≠ P437), A455 (≠ L439)
5teiA Structure of human aldh1a1 with inhibitor cm039
40% identity, 97% coverage: 3:469/479 of query aligns to 11:484/493 of 5teiA
- active site: N162 (= N147), K185 (= K170), E261 (= E245), C295 (= C279), E392 (= E378), E469 (= E454)
- binding 6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: S113 (≠ A99), F163 (≠ W148), H285 (≠ A269), G286 (≠ S270), Y289 (≠ M273), C295 (= C279), G450 (= G436), V452 (≠ P437), F458 (= F443)
- binding 1,4-dihydronicotinamide adenine dinucleotide: I158 (= I143), I159 (≠ T144), P160 (= P145), W161 (= W146), N162 (= N147), K185 (= K170), E188 (= E173), G218 (= G203), G222 (= G207), A223 (= A208), F236 (= F221), T237 (= T222), G238 (= G223), S239 (= S224), V242 (≠ A227), C295 (= C279), Q342 (= Q325), K345 (= K328), E392 (= E378), F394 (= F380)
4x4lA Structure of human aldh1a1 with inhibitor cm037 (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 11:484/493 of 4x4lA
- active site: N162 (= N147), K185 (= K170), E261 (= E245), C295 (= C279), E392 (= E378), E469 (= E454)
- binding ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate: S113 (≠ A99), M167 (≠ Q152), W170 (≠ C155), Y289 (≠ M273), G450 (= G436), F458 (= F443)
- binding 1,4-dihydronicotinamide adenine dinucleotide: I158 (= I143), I159 (≠ T144), P160 (= P145), W161 (= W146), K185 (= K170), E188 (= E173), G218 (= G203), G222 (= G207), F236 (= F221), T237 (= T222), G238 (= G223), S239 (= S224), V242 (≠ A227), C295 (= C279), Q342 (= Q325), K345 (= K328), E392 (= E378), F394 (= F380)
P17202 Aminoaldehyde dehydrogenase BADH; 4-trimethylammoniobutyraldehyde dehydrogenase BADH; Aminobutyraldehyde dehydrogenase BADH; Betaine aldehyde dehydrogenase; SoBADH; EC 1.2.1.-; EC 1.2.1.47; EC 1.2.1.19; EC 1.2.1.8 from Spinacia oleracea (Spinach) (see 3 papers)
37% identity, 97% coverage: 6:469/479 of query aligns to 9:482/497 of P17202
- I28 (= I25) binding
- D96 (≠ E91) binding
- SPW 156:158 (≠ TPW 144:146) binding
- Y160 (≠ W148) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-(trimethylamino)butanal.
- W167 (≠ C155) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
- KPSE 182:185 (= KPSE 170:173) binding
- L186 (≠ I174) binding
- SSAT 236:239 (≠ STRA 224:227) binding
- V251 (= V239) binding in other chain
- L258 (= L246) binding
- W285 (≠ M273) mutation to A: Decreases binding affinity for betaine aldehyde.
- E390 (= E378) binding
- A441 (≠ Q429) mutation to I: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
- C450 (≠ D438) mutation to S: Loss of partial inactivation by betaine aldehyde in the absence of NAD(+).
- W456 (≠ F443) binding ; mutation to A: Decreases binding affinity for betaine aldehyde.
- K460 (= K447) binding
7um9A Human aldh1a1 with bound compound cm38 (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 12:485/494 of 7um9A
- binding nicotinamide-adenine-dinucleotide: I159 (= I143), I160 (≠ T144), P161 (= P145), W162 (= W146), N163 (= N147), K186 (= K170), E189 (= E173), G219 (= G203), G223 (= G207), F237 (= F221), T238 (= T222), G239 (= G223), S240 (= S224), V243 (≠ A227), E262 (= E245), G264 (= G247), Q343 (= Q325), K346 (= K328), E393 (= E378), F395 (= F380)
- binding (4-methylfuro[3,2-c]quinolin-2-yl)(piperidin-1-yl)methanone: W171 (≠ C155), H286 (≠ A269), Y290 (≠ M273), I297 (≠ N280), G451 (= G436)
5l2oA Crystal structure of aldh1a1 in complex with buc22 (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 12:485/494 of 5l2oA
5l2nA Structure of aldh1a1 in complex with buc25 (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 12:485/494 of 5l2nA
- active site: N163 (= N147), K186 (= K170), E262 (= E245), C296 (= C279), E393 (= E378), E470 (= E454)
- binding 3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate: F164 (≠ W148), M168 (≠ Q152), W171 (≠ C155), H286 (≠ A269), G287 (≠ S270), Y290 (≠ M273), C295 (≠ S278), C296 (= C279), I297 (≠ N280), Y450 (≠ A435), G451 (= G436), V453 (≠ P437), F459 (= F443)
5l2mA Structure of aldh1a1 in complex with buc11 (see paper)
40% identity, 97% coverage: 3:469/479 of query aligns to 12:485/494 of 5l2mA
- active site: N163 (= N147), K186 (= K170), E262 (= E245), C296 (= C279), E393 (= E378), E470 (= E454)
- binding 2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one: F164 (≠ W148), F283 (≠ G266), H286 (≠ A269), Y290 (≠ M273)
Query Sequence
>CCNA_00424 FitnessBrowser__Caulo:CCNA_00424
MREYTKFYIDGAWVDPAAPNTLDVINPATEEVCGVISMGSEADVDKAVRAARKAFASFSQ
TSREERIDILERIIAEYQKRFEDMAKAITEEMGAPAWLAQRAQAAMGIGHVQTAAAVLKG
YKFEEDRGTTRIVKEPIGVCAFITPWNWPVNQIACKVGPAIATGCTMVLKPSEIAPFSGY
IWTEIMHAAGVPAGVFNLVNGDGPTVGAALSRHPEVDMVSFTGSTRAGIEVAKNAAPTVK
RVHQELGGKSPNIILDDADFSRAVAGGVASVMMNSGQSCNAPTRMLVPGARMDEVIAIAK
AAAESHTVGDPNGNHKMGPVVSETQWNKIQGLIQKGIDEGATLVTGGVGRPEGLDKGYYV
KPTVFANVTNEMTIAKEEIFGPVVSILGYDTVDEAVTVGNDTEYGLAAYVSGGDQDEVRK
VASRLRAGQVTLNGAGPDLMAPFGGYKMSGNGREWGDHAFGEFLETKAILGYSAKVAAE
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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