Structure of PDB 7a6q Chain B Binding Site BS04

Receptor Information
>7a6q Chain B (length=489) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALPRPIRNLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDK
PDVDKAVEAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALE
TMDTGKPFLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRH
EPIGVCGAITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGS
LIKEAGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEA
ASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAAS
RVFVEEQVYSEFVRRSVEYAKKRPVGDPFDVKTEQGPQIDQKQFDKILEL
IESGKKEGAKLECGGSAMEDKGLFIKPTVFSEVTDNMRIAKEEIFGPVQP
ILKFKSIEEVIKRANSTDYGLTAAVFTKNLDKALKLASALESGTVWINCY
NALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKL
Ligand information
Ligand IDR2K
InChIInChI=1S/C3H4O4.2Na/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;/q;2*+1/p-2
InChIKeyPRWXGRGLHYDWPS-UHFFFAOYSA-L
SMILES
SoftwareSMILES
CACTVS 3.385[Na]OC(=O)CC(=O)O[Na]
OpenEye OEToolkits 2.0.7C(C(=O)O[Na])C(=O)O[Na]
FormulaC3 H2 Na2 O4
Name(3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium
ChEMBLCHEMBL359504
DrugBank
ZINC
PDB chain7a6q Chain B Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7a6q A Selective Competitive Inhibitor of Aldehyde Dehydrogenase 1A3 Hinders Cancer Cell Growth, Invasiveness and Stemness In Vitro.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		A50 T51 C52 P54 D121 E207 Q208 F236 I357 D358
Binding residue
(residue number reindexed from 1)		A32 T33 C34 P36 D103 E189 Q190 F218 I339 D340
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N181 E280 C314 E488
Catalytic site (residue number reindexed from 1) N163 E262 C296 E470
Enzyme Commision number 1.2.1.36: retinal dehydrogenase.
Gene Ontology
Molecular Function
GO:0001758 retinal dehydrogenase activity
GO:0004029 aldehyde dehydrogenase (NAD+) activity
GO:0004030 aldehyde dehydrogenase [NAD(P)+] activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0042803 protein homodimerization activity
GO:0070324 thyroid hormone binding
GO:0070403 NAD+ binding
Biological Process
GO:0002072 optic cup morphogenesis involved in camera-type eye development
GO:0002138 retinoic acid biosynthetic process
GO:0006629 lipid metabolic process
GO:0006915 apoptotic process
GO:0007626 locomotory behavior
GO:0021768 nucleus accumbens development
GO:0031076 embryonic camera-type eye development
GO:0042472 inner ear morphogenesis
GO:0042572 retinol metabolic process
GO:0042573 retinoic acid metabolic process
GO:0042574 retinal metabolic process
GO:0043065 positive regulation of apoptotic process
GO:0043584 nose development
GO:0048048 embryonic eye morphogenesis
GO:0050885 neuromuscular process controlling balance
GO:0051289 protein homotetramerization
GO:0060013 righting reflex
GO:0060166 olfactory pit development
GO:0060324 face development
GO:0070384 Harderian gland development
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7a6q, PDBe:7a6q, PDBj:7a6q
PDBsum7a6q
PubMed33478031
UniProtP47895|AL1A3_HUMAN Retinaldehyde dehydrogenase 3 (Gene Name=ALDH1A3)

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