Structure of PDB 6tgw Chain D Binding Site BS02

Receptor Information
>6tgw Chain D (length=478) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKPDVDKAVEAA
QVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALETMDTGKPFLH
AFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHEPIGVCGAIT
PWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSLIKEAGFPPG
VVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAASRSNLKRVT
LELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYS
EFVRRSVEYAKKRPVGDPFDVKTEQGPQIDQKQFDKILELIESGKKEGAK
LECGGSAMEDGLFIKPTVFSEVTDNMRIAKEEIFGPVQPILKFKSIEEVI
KRANSTDYGLTAAVFTKNLDKALKLASALESGTVWINCYNALYAQAPFGG
FKMSGNGRELGEYALAEYTEVKTVTIKL
Ligand information
Ligand IDN98
InChIInChI=1S/C21H15N3O4/c1-26-21(25)17-10-15(14-7-8-18-19(9-14)28-12-27-18)22-20-11-16(23-24(17)20)13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyDCSWTUKGGUNNLU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1cc(nc2cc(nn12)c3ccccc3)c4ccc5OCOc5c4
OpenEye OEToolkits 2.0.7COC(=O)c1cc(nc2n1nc(c2)c3ccccc3)c4ccc5c(c4)OCO5
FormulaC21 H15 N3 O4
Namemethyl 5-(1,3-benzodioxol-5-yl)-2-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxylate
ChEMBL
DrugBank
ZINCZINC000020606903
PDB chain6tgw Chain D Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tgw A specific inhibitor of ALDH1A3 regulates retinoic acid biosynthesis in glioma stem cells.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I132 F182 Q304 F308 N469 L471 A473
Binding residue
(residue number reindexed from 1)		I104 F154 Q276 F280 N440 L442 A444
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N181 E280 C314 E488
Catalytic site (residue number reindexed from 1) N153 E252 C286 E459
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:6tgw, PDBe:6tgw, PDBj:6tgw
PDBsum6tgw
PubMed34934174
UniProtP47895|AL1A3_HUMAN Retinaldehyde dehydrogenase 3 (Gene Name=ALDH1A3)

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