Structure of PDB 6te5 Chain B Binding Site BS02

Receptor Information
>6te5 Chain B (length=479) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKPDVDKA
VEAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALETMDTGK
PFLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHEPIGVC
GAITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSLIKEAG
FPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAASRSNL
KRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEE
QVYSEFVRRSVEYAKKRPVGDPFDVKTEQGPQIDQKQFDKILELIESGKK
EGAKLECGGSAMFIKPTVFSEVTDNMRIAKEEIFGPVQPILKFKSIEEVI
KRANSTDYGLTAAVFTKNLDKALKLASALESGTVWINCYNALYAQAPFGG
FKMSGNGRELGEYALAEYTEVKTVTIKLG
Ligand information
Ligand IDN4Q
InChIInChI=1S/C22H20N2O3/c1-25-18-7-4-15(5-8-18)21-14-24-13-16(6-9-22(24)23-21)17-10-19(26-2)12-20(11-17)27-3/h4-14H,1-3H3
InChIKeyIHJONSSVOHRQHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)c2cn3cc(ccc3n2)c4cc(cc(c4)OC)OC
CACTVS 3.385COc1ccc(cc1)c2cn3cc(ccc3n2)c4cc(OC)cc(OC)c4
FormulaC22 H20 N2 O3
Name6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine
ChEMBLCHEMBL4441577
DrugBank
ZINC
PDB chain6te5 Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6te5 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 T140 L471 A473
Binding residue
(residue number reindexed from 1)		E111 G112 T116 L442 A444
Annotation score1
Binding affinityBindingDB: IC50=3500nM
Enzymatic activity
Catalytic site (original residue number in PDB) N181 E280 C314 E488
Catalytic site (residue number reindexed from 1) N157 E256 C290 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:6te5, PDBe:6te5, PDBj:6te5
PDBsum6te5
PubMed32223240
UniProtP47895|AL1A3_HUMAN Retinaldehyde dehydrogenase 3 (Gene Name=ALDH1A3)

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