Structure of PDB 5ac0 Chain B Binding Site BS02

Receptor Information
>5ac0 Chain B (length=494) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVPAPLTNLQFKYTKIFINNEWHSSVSGKKFPVFNPATEEKLCEVEEGDK
EDVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLIERDRLLLATME
AMNGGKLFSNAYLMDLGGCIKTLRYCAGWADKIQGRTIPMDGNFFTYTRS
EPVGVCGQIIPWNFPLLMFLWKIGPALSCGNTVVVKPAEQTPLTALHMGS
LIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTEVGKLIKEA
AGKSNLKRVSLELGGKSPCIVFADADLDNAVEFAHQGVFYHQGQCCIAAS
RLFVEESIYDEFVRRSVERAKKYVLGNPLTPGVSQGPQIDKEQYEKILDL
IESGKKEGAKLECGGGPWGNKGYFIQPTVFSDVTDDMRIAKEEIFGPVQQ
IMKFKSLDDVIKRANNTFYGLSAGIFTNDIDKAITVSSALQSGTVWVNCY
SVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTIKISQKNS
Ligand information
Ligand IDK9P
InChIInChI=1S/C19H23NO2/c1-3-4-5-10-18(22)20-12-13(2)19-15-9-7-6-8-14(15)17(21)11-16(19)20/h6-9,11,13,21H,3-5,10,12H2,1-2H3/t13-/m1/s1
InChIKeyRUAITRBXVQXTLB-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCC(=O)N1CC(c2c1cc(c3c2cccc3)O)C
CACTVS 3.385CCCCCC(=O)N1C[CH](C)c2c1cc(O)c3ccccc23
OpenEye OEToolkits 1.7.6CCCCCC(=O)N1C[C@H](c2c1cc(c3c2cccc3)O)C
CACTVS 3.385CCCCCC(=O)N1C[C@@H](C)c2c1cc(O)c3ccccc23
FormulaC19 H23 N O2
Name1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one
ChEMBL
DrugBank
ZINCZINC000263620996
PDB chain5ac0 Chain B Residue 551 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ac0 Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M120 F170 W177 Y296 C301 C302 I303
Binding residue
(residue number reindexed from 1)		M114 F164 W171 Y290 C295 C296 I297
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N169 K192 E268 C302 E399 E476
Catalytic site (residue number reindexed from 1) N163 K186 E262 C296 E393 E470
Enzyme Commision number 1.2.1.19: aminobutyraldehyde dehydrogenase.
1.2.1.28: benzaldehyde dehydrogenase (NAD(+)).
1.2.1.3: aldehyde dehydrogenase (NAD(+)).
1.2.1.36: retinal dehydrogenase.
Gene Ontology
Molecular Function
GO:0001758 retinal dehydrogenase activity
GO:0004029 aldehyde dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0018479 benzaldehyde dehydrogenase (NAD+) activity
GO:0019145 aminobutyraldehyde dehydrogenase (NAD+) activity
GO:0051287 NAD binding
GO:0106373 3-deoxyglucosone dehydrogenase activity
Biological Process
GO:0001523 retinoid metabolic process
GO:0006629 lipid metabolic process
GO:0009449 gamma-aminobutyric acid biosynthetic process
GO:0030392 fructosamine catabolic process
GO:0036438 maintenance of lens transparency
GO:0042572 retinol metabolic process
GO:0110095 cellular detoxification of aldehyde
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0030424 axon
GO:0042995 cell projection
GO:0045202 synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ac0, PDBe:5ac0, PDBj:5ac0
PDBsum5ac0
PubMed26373694
UniProtP51977|AL1A1_SHEEP Aldehyde dehydrogenase 1A1 (Gene Name=ALDH1A1)

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