Structure of PDB 6try Chain A Binding Site BS02

Receptor Information
>6try Chain A (length=478) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKPDVDKAV
EAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALETMDTGKP
FLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHEPIGVCG
AITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSLIKEAGF
PPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAASRSNLK
RVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQ
VYSEFVRRSVEYAKKRPVGDPFDVKTEQGPQIDQKQFDKILELIESGKKE
GAKLECGGSAMFIKPTVFSEVTDNMRIAKEEIFGPVQPILKFKSIEEVIK
RANSTDYGLTAAVFTKNLDKALKLASALESGTVWINCYNALYAQAPFGGF
KMSGNGRELGEYALAEYTEVKTVTIKLG
Ligand information
Ligand IDNW8
InChIInChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H
InChIKeyPWFFYDSSTMPMCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(cc1)c2cccn3cc(nc23)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cn3cccc(c3n2)c4ccc(cc4)Cl
FormulaC19 H13 Cl N2
Name8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine
ChEMBLCHEMBL4644541
DrugBank
ZINC
PDB chain6try Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6try Progress in the Field of Aldehyde Dehydrogenase Inhibitors: Novel Imidazo[1,2- a ]pyridines against the 1A Family.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I132 G136 T140 L185 C313 L471 A473
Binding residue
(residue number reindexed from 1)		I107 G111 T115 L160 C288 L441 A443
Annotation score1
Binding affinityBindingDB: IC50=5500nM,Ki=8700nM
Enzymatic activity
Catalytic site (original residue number in PDB) N181 E280 C314 E488
Catalytic site (residue number reindexed from 1) N156 E255 C289 E458
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:6try, PDBe:6try, PDBj:6try
PDBsum6try
PubMed32435412
UniProtP47895|AL1A3_HUMAN Retinaldehyde dehydrogenase 3 (Gene Name=ALDH1A3)

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