Structure of PDB 6s6w Chain A Binding Site BS02

Receptor Information
>6s6w Chain A (length=476) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIRNLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKPDVD
KAVEAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALETMDT
GKPFLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHEPIG
VCGAITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSLIKE
AGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAASRS
NLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFV
EEQVYSEFVRRSVEYAKKRPVGDPFDVKTEQGPQIDQKQFDKILELIESG
KKEGAKLECSAMPTVFSEVTDNMRIAKEEIFGPVQPILKFKSIEEVIKRA
NSTDYGLTAAVFTKNLDKALKLASALESGTVWINCYNALYAQAPFGGFKM
SGNGRELGEYALAEYTEVKTVTIKLG
Ligand information
Ligand IDKXT
InChIInChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H
InChIKeyLETMYYZWCFHZLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4
FormulaC19 H14 N2
Name2,6-diphenylimidazo[1,2-a]pyridine
ChEMBLCHEMBL4456676
DrugBank
ZINC
PDB chain6s6w Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6s6w Imidazo[1,2-a]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		E135 G136 W189 L471 Y472
Binding residue
(residue number reindexed from 1)		E113 G114 W167 L439 Y440
Annotation score1
Binding affinityBindingDB: IC50=4700nM,Ki=540nM
Enzymatic activity
Catalytic site (original residue number in PDB) N181 E280 C314 E488
Catalytic site (residue number reindexed from 1) N159 E258 C292 E456
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6s6w, PDBe:6s6w, PDBj:6s6w
PDBsum6s6w
PubMed32223240
UniProtP47895|AL1A3_HUMAN Retinaldehyde dehydrogenase 3 (Gene Name=ALDH1A3)

[Back to BioLiP]