Structure of PDB 7a6q Chain A Binding Site BS03

Receptor Information
>7a6q Chain A (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 IDR2Q
InChIInChI=1S/C20H13N3/c21-12-15-5-4-8-17(11-15)18-9-10-20-22-19(14-23(20)13-18)16-6-2-1-3-7-16/h1-11,13-14H
InChIKeyZIPMVBBAKJZVIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cn3cc(ccc3n2)c4cccc(c4)C#N
FormulaC20 H13 N3
Name3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile
ChEMBLCHEMBL4566360
DrugBank
ZINC
PDB chain7a6q Chain B Residue 602 [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)		D159 N161
Binding residue
(residue number reindexed from 1)		D141 N143
Annotation score1
Binding affinityBindingDB: IC50=5300nM
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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