SitesBLAST
Comparing Ac3H11_1496 Aldehyde dehydrogenase (EC 1.2.1.3) to proteins with known functional sites using BLASTp with E ≤ 0.001.
Or try Sites on a Tree, PaperBLAST, Conserved Domains, or compare to all protein structures
Found 20 (the maximum) hits to proteins with known functional sites (download)
5gtlA NADPH complex structure of aldehyde dehydrogenase from bacillus cereus
46% identity, 97% coverage: 16:500/500 of query aligns to 12:490/491 of 5gtlA
- active site: N165 (= N175), K188 (= K198), E263 (= E273), C297 (= C307), E394 (= E404), E471 (≠ D481)
- binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I161 (= I171), P163 (= P173), K188 (= K198), A190 (≠ S200), E191 (= E201), Q192 (≠ D202), G221 (= G231), G225 (= G235), G241 (= G251), S242 (= S252), T245 (≠ V255), L264 (= L274), C297 (= C307), E394 (= E404), F396 (= F406)
5gtkA NAD+ complex structure of aldehyde dehydrogenase from bacillus cereus
46% identity, 97% coverage: 16:500/500 of query aligns to 12:490/491 of 5gtkA
- active site: N165 (= N175), K188 (= K198), E263 (= E273), C297 (= C307), E394 (= E404), E471 (≠ D481)
- binding nicotinamide-adenine-dinucleotide: I161 (= I171), I162 (≠ V172), P163 (= P173), W164 (= W174), K188 (= K198), E191 (= E201), G221 (= G231), G225 (= G235), A226 (= A236), F239 (= F249), G241 (= G251), S242 (= S252), T245 (≠ V255), Y248 (≠ V258), L264 (= L274), C297 (= C307), Q344 (≠ H354), R347 (= R357), E394 (= E404), F396 (= F406)
7um9A Human aldh1a1 with bound compound cm38 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 7um9A
- binding nicotinamide-adenine-dinucleotide: I159 (= I171), I160 (≠ V172), P161 (= P173), W162 (= W174), N163 (= N175), K186 (= K198), E189 (= E201), G219 (= G231), G223 (= G235), F237 (= F249), T238 (= T250), G239 (= G251), S240 (= S252), V243 (= V255), E262 (= E273), G264 (= G275), Q343 (≠ H354), K346 (≠ R357), E393 (= E404), F395 (= F406)
- binding (4-methylfuro[3,2-c]quinolin-2-yl)(piperidin-1-yl)methanone: W171 (= W183), H286 (≠ T297), Y290 (≠ F301), I297 (≠ T308), G451 (≠ N462)
5l2oA Crystal structure of aldh1a1 in complex with buc22 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 5l2oA
5l2nA Structure of aldh1a1 in complex with buc25 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 5l2nA
- active site: N163 (= N175), K186 (= K198), E262 (= E273), C296 (= C307), E393 (= E404), E470 (≠ D481)
- binding 3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate: F164 (= F176), M168 (≠ I180), W171 (= W183), H286 (≠ T297), G287 (= G298), Y290 (≠ F301), C295 (≠ V306), C296 (= C307), I297 (≠ T308), Y450 (≠ H461), G451 (≠ N462), V453 (≠ L464), F459 (≠ L470)
5l2mA Structure of aldh1a1 in complex with buc11 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 5l2mA
- active site: N163 (= N175), K186 (= K198), E262 (= E273), C296 (= C307), E393 (= E404), E470 (≠ D481)
- binding 2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one: F164 (= F176), F283 (≠ G294), H286 (≠ T297), Y290 (≠ F301)
4wpnA Structure of human aldh1a1 with inhibitor cm053 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 4wpnA
- active site: N163 (= N175), K186 (= K198), E262 (= E273), C296 (= C307), E393 (= E404), E470 (≠ D481)
- binding 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide: F164 (= F176), H286 (≠ T297), G287 (= G298), Y290 (≠ F301), C295 (≠ V306), I297 (≠ T308), G451 (≠ N462), V453 (≠ L464)
7jwwA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 7jwwA
- active site: N163 (= N175), K186 (= K198), E262 (= E273), C296 (= C307), E393 (= E404), E470 (≠ D481)
- 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 (≠ A125), T122 (≠ F129), F164 (= F176), M168 (≠ I180), Y290 (≠ F301), C295 (≠ V306), C296 (= C307), I297 (≠ T308), V453 (≠ L464), F459 (≠ L470)
7jwvA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 7jwvA
- active site: N163 (= N175), K186 (= K198), E262 (= E273), C296 (= C307), E393 (= E404), E470 (≠ D481)
- binding 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (≠ A125), T122 (≠ F129), F164 (= F176), M168 (≠ I180), Y290 (≠ F301), C295 (≠ V306), I297 (≠ T308), V453 (≠ L464), F459 (≠ L470)
7jwuA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 7jwuA
- active site: N163 (= N175), K186 (= K198), E262 (= E273), C296 (= C307), E393 (= E404), E470 (≠ D481)
- binding nicotinamide-adenine-dinucleotide: I159 (= I171), I160 (≠ V172), P161 (= P173), W162 (= W174), N163 (= N175), K186 (= K198), E189 (= E201), G219 (= G231), G223 (= G235), A224 (= A236), F237 (= F249), T238 (= T250), G239 (= G251), S240 (= S252), V243 (= V255), L263 (= L274), C296 (= C307), Q343 (≠ H354), K346 (≠ R357), E393 (= E404), F395 (= F406)
- 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 (≠ F129), F164 (= F176), W171 (= W183), Y290 (≠ F301), C295 (≠ V306), I297 (≠ T308), V453 (≠ L464), F459 (≠ L470)
7jwtA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 7jwtA
- active site: N163 (= N175), K186 (= K198), E262 (= E273), C296 (= C307), E393 (= E404), E470 (≠ D481)
- binding 6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (≠ A125), T122 (≠ F129), F164 (= F176), M168 (≠ I180), W171 (= W183), Y290 (≠ F301), C295 (≠ V306), V453 (≠ L464), F459 (≠ L470)
7jwsA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 7jwsA
- active site: N163 (= N175), K186 (= K198), E262 (= E273), C296 (= C307), E393 (= E404), E470 (≠ D481)
- binding 1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (≠ A125), T122 (≠ F129), F164 (= F176), M168 (≠ I180), W171 (= W183), Y290 (≠ F301), C295 (≠ V306), I297 (≠ T308), V453 (≠ L464), F459 (≠ L470)
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)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 6dumA
- active site: N163 (= N175), K186 (= K198), E262 (= E273), C296 (= C307), E393 (= E404), E470 (≠ D481)
- binding 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (≠ A125), T122 (≠ F129), F164 (= F176), M168 (≠ I180), W171 (= W183), H286 (≠ T297), Y290 (≠ F301), C295 (≠ V306), C296 (= C307), I297 (≠ T308), G451 (≠ N462), V453 (≠ L464), F459 (≠ L470)
- binding 1,4-dihydronicotinamide adenine dinucleotide: I159 (= I171), I160 (≠ V172), P161 (= P173), W162 (= W174), N163 (= N175), K186 (= K198), E189 (= E201), G219 (= G231), P220 (≠ A232), G223 (= G235), A224 (= A236), F237 (= F249), T238 (= T250), G239 (= G251), S240 (= S252), V243 (= V255), L263 (= L274), C296 (= C307), Q343 (≠ H354), K346 (≠ R357), E393 (= E404), F395 (= F406)
4wp7A Structure of human aldh1a1 with inhibitor cm026 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 25:489/494 of 4wp7A
- active site: N163 (= N175), K186 (= K198), E262 (= E273), C296 (= C307), E393 (= E404), E470 (≠ D481)
- 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 (≠ A125), T122 (≠ F129), F164 (= F176), G287 (= G298), Y290 (≠ F301), C295 (≠ V306), I297 (≠ T308), G451 (≠ N462), V453 (≠ L464), A455 (= A466)
5teiA Structure of human aldh1a1 with inhibitor cm039
44% identity, 94% coverage: 33:500/500 of query aligns to 24:488/493 of 5teiA
- active site: N162 (= N175), K185 (= K198), E261 (= E273), C295 (= C307), E392 (= E404), E469 (≠ D481)
- binding 6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: S113 (≠ I121), F163 (= F176), H285 (≠ T297), G286 (= G298), Y289 (≠ F301), C295 (= C307), G450 (≠ N462), V452 (≠ L464), F458 (≠ L470)
- binding 1,4-dihydronicotinamide adenine dinucleotide: I158 (= I171), I159 (≠ V172), P160 (= P173), W161 (= W174), N162 (= N175), K185 (= K198), E188 (= E201), G218 (= G231), G222 (= G235), A223 (= A236), F236 (= F249), T237 (= T250), G238 (= G251), S239 (= S252), V242 (= V255), C295 (= C307), Q342 (≠ H354), K345 (≠ R357), E392 (= E404), F394 (= F406)
4x4lA Structure of human aldh1a1 with inhibitor cm037 (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 24:488/493 of 4x4lA
- active site: N162 (= N175), K185 (= K198), E261 (= E273), C295 (= C307), E392 (= E404), E469 (≠ D481)
- binding ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate: S113 (≠ I121), M167 (≠ I180), W170 (= W183), Y289 (≠ F301), G450 (≠ N462), F458 (≠ L470)
- binding 1,4-dihydronicotinamide adenine dinucleotide: I158 (= I171), I159 (≠ V172), P160 (= P173), W161 (= W174), K185 (= K198), E188 (= E201), G218 (= G231), G222 (= G235), F236 (= F249), T237 (= T250), G238 (= G251), S239 (= S252), V242 (= V255), C295 (= C307), Q342 (≠ H354), K345 (≠ R357), E392 (= E404), F394 (= F406)
4wb9A Human aldh1a1 complexed with nadh (see paper)
44% identity, 94% coverage: 33:500/500 of query aligns to 24:488/493 of 4wb9A
- active site: N162 (= N175), K185 (= K198), E261 (= E273), C295 (= C307), E392 (= E404), E469 (≠ D481)
- binding 1,4-dihydronicotinamide adenine dinucleotide: I158 (= I171), I159 (≠ V172), P160 (= P173), W161 (= W174), N162 (= N175), K185 (= K198), E188 (= E201), G218 (= G231), G222 (= G235), F236 (= F249), T237 (= T250), G238 (= G251), S239 (= S252), V242 (= V255), G263 (= G275), C295 (= C307), Q342 (≠ H354), K345 (≠ R357), E392 (= E404), F394 (= F406)
P00352 Aldehyde dehydrogenase 1A1; 3-deoxyglucosone dehydrogenase; ALDH-E1; ALHDII; Aldehyde dehydrogenase family 1 member A1; Aldehyde dehydrogenase, cytosolic; Retinal dehydrogenase 1; RALDH 1; RalDH1; EC 1.2.1.19; EC 1.2.1.28; EC 1.2.1.3; EC 1.2.1.36 from Homo sapiens (Human) (see 7 papers)
44% identity, 94% coverage: 33:500/500 of query aligns to 32:496/501 of P00352
- N121 (≠ I121) to S: in dbSNP:rs1049981
- IPWN 167:170 (≠ VPWN 172:175) binding
- I177 (≠ L182) to F: in dbSNP:rs8187929
- KPAE 193:196 (≠ KPSE 198:201) binding
- GP 226:227 (≠ GA 231:232) binding
- GS 246:247 (= GS 251:252) binding
- E269 (= E273) active site, Proton acceptor
- ELG 269:271 (= ELG 273:275) binding
- C302 (≠ V306) mutation C->A,S: Does not prevent inhibition by duocarmycin analogs.
- C303 (= C307) active site, Nucleophile
- EQYDK 349:353 (≠ AHFAR 353:357) binding
- EIF 400:402 (≠ EVF 404:406) binding
- G458 (≠ N462) mutation to N: No significant effect on aldehyde dehydrogenase activity. Prevents the inhibition by ALDH1A1-specific inhibitors.
Sites not aligning to the query:
- 1 modified: Initiator methionine, Removed
- 2 modified: N-acetylserine
- 336:501 Mediates interaction with PRMT3
7qk9A Crystal structure of the aldh1a3-atp complex (see paper)
43% identity, 93% coverage: 35:500/500 of query aligns to 26:488/489 of 7qk9A
- binding adenosine-5'-triphosphate: I158 (= I171), T159 (≠ V172), P160 (= P173), W161 (= W174), K185 (= K198), E188 (= E201), G218 (= G231), G222 (= G235), F236 (= F249), S239 (= S252), V242 (= V255)
7a6qB Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
43% identity, 93% coverage: 35:500/500 of query aligns to 27:489/489 of 7a6qB
- active site: N163 (= N175), E262 (= E273), C296 (= C307), E470 (≠ D481)
- binding nicotinamide-adenine-dinucleotide: I159 (= I171), W162 (= W174), K186 (= K198), E189 (= E201), G219 (= G231), G223 (= G235), S240 (= S252), V243 (= V255), K342 (≠ A353)
- binding (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium: A32 (≠ P40), T33 (≠ V41), C34 (≠ T42), P36 (= P44), D103 (≠ Q110), E189 (= E201), Q190 (≠ D202), F218 (≠ R230), I339 (≠ T350), D340 (≠ S351)
- binding 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile: G118 (≠ A125), D141 (= D146), N143 (≠ S148), N451 (= N462), L453 (= L464), A455 (= A466)
Query Sequence
>Ac3H11_1496 Aldehyde dehydrogenase (EC 1.2.1.3)
MNPFDLSSQQLQGAKFLSERRVGNVIGGVSGPALSGRWLPVTDPATEMVVAEAPDSDAAD
IARAVASAQRAFDSHVWRGLRPADREKLLFRLSELIERHADELSALETLQSGKLQGIARA
IDVQAGAEFVRYMAGWATKLEGQTLDNSIPIPGPQWVTYTRREPVGVVGAIVPWNFPLAI
ALWKIAPALAAGCTVVLKPSEDTPLTALRLAHLALEAGIPEGVLNVVCGRGATAGAALIA
HPGVRKLSFTGSTAVGKVVGHAAVENMARFTLELGGKSPAVVMEDADPSQVAQGIATGIF
FHQGQVCTASSRLLVHRSLYRRVLDELAGIAQGMRIGSGFDAATQFGPLTSKAHFARVMD
FIASAKAEGATLVAGGERVHDAGCFVQPTIFADTTAQMRVVREEVFGPVLAVAPFDDVED
AIAAANDTPYGLAASLWTQSLSHAHRIVPRLQAGVVWVNAHNVLDAGLPLGGIKQSGTGR
DLGRAAVEGFTELKSVCMAV
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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