Structure of PDB 7qk9 Chain B Binding Site BS01

Receptor Information
>7qk9 Chain B (length=489) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPRPIRNLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKP
DVDKAVEAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALET
MDTGKPFLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHE
PIGVCGAITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSL
IKEAGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAA
SRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASR
VFVEEQVYSEFVRRSVEYAKKRPVGDPFDVKTEQGPQIDQKQFDKILELI
ESGKKEGAKLECGGSAMEDKGLFIKPTVFSEVTDNMRIAKEEIFGPVQPI
LKFKSIEEVIKRANSTDYGLTAAVFTKNLDKALKLASALESGTVWINCYN
ALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLG
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7qk9 Chain B Residue 902 [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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PDB7qk9 Structural and biochemical evidence that ATP inhibits the cancer biomarker human aldehyde dehydrogenase 1A3.
Resolution1.782 Å
Binding residue
(original residue number in PDB)		I177 T178 W180 K204 E207 G237 G241 F255 S258 V261 Q361
Binding residue
(residue number reindexed from 1)		I158 T159 W161 K185 E188 G218 G222 F236 S239 V242 Q342
Annotation score3
Enzymatic activity
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:7qk9, PDBe:7qk9, PDBj:7qk9
PDBsum7qk9
PubMed35418200
UniProtP47895|AL1A3_HUMAN Retinaldehyde dehydrogenase 3 (Gene Name=ALDH1A3)

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