Structure of PDB 7jup Chain A Binding Site BS01

Receptor Information
>7jup Chain A (length=557) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPLHFAASYGRINTCQRLLQDISDTRLLNEGDLHGMTPLHLAAKNGHDKV
VQLLLKKGALFLSDHNGWTALHHASMGGYTQTMKVILDTNLKCTDRLDED
GNTALHFAAREGHAKAVALLLSHNADIVLNKQQASFLHLALHNKRKEVVL
TIIRSKRWDECLKIFSHNSPGNKCPITEMIEYLPECMKVLLDFCMLHSTE
DKSCRDYYIEYNFKYLQCLTALNAMVQNNRIELLNHPVCKEYLLMKWLAY
GFRAHMMNLGSYCLGLIPMTILVVNIKPGMAFNSTGIINNSYLIKTCMIL
VFLSSIFGYCKEISNVLEWIIYTTGIIFVLPLFVEIPAHLQWQCGAIAVY
FYWMNFLLYLQRFENCGIFIVMLEVILKTLLRSTVVFIFLLLAFGLSFYI
LLNLQDPFSSPLLSIIQTFSMMLGDINYRESFLEPYLRNELAHPVLSFAQ
LVSFTIFVPIVLMNLLIGLAVGDIADVQKHASLKRIAMQVELHTSLEKKL
PLWFLRKVDQKSTIVYPSLEMEILKQKYRLKDLTFLLEKQHELIKLIIQK
MEIISET
Ligand information
Ligand IDVKM
InChIInChI=1S/C19H17FN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
InChIKeyKVSPYEYQFMGJNK-GXTWGEPZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cnc2N=CN(Cc3onc(n3)[C@@H]4CO[C@H](C4)c5ccc(F)cc5)C(=O)c12
OpenEye OEToolkits 2.0.7Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)[C@H]4C[C@@H](OC4)c5ccc(cc5)F
ACDLabs 12.01Cn5c4C(N(Cc3nc(C2CC(c1ccc(cc1)F)OC2)no3)C=Nc4nc5)=O
OpenEye OEToolkits 2.0.7Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)C4CC(OC4)c5ccc(cc5)F
CACTVS 3.385Cn1cnc2N=CN(Cc3onc(n3)[CH]4CO[CH](C4)c5ccc(F)cc5)C(=O)c12
FormulaC19 H17 F N6 O3
Name1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one
ChEMBLCHEMBL5076509
DrugBank
ZINC
PDB chain7jup Chain A Residue 1101 [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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PDB7jup Tetrahydrofuran-Based Transient Receptor Potential Ankyrin 1 (TRPA1) Antagonists: Ligand-Based Discovery, Activity in a Rodent Asthma Model, and Mechanism-of-Action via Cryogenic Electron Microscopy.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		L707 L708 W711 Q851 R852 I858 R975 Q979
Binding residue
(residue number reindexed from 1)		L243 L244 W247 Q361 R362 I368 R485 Q489
Annotation score1
Binding affinityBindingDB: IC50=5.60nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7jup, PDBe:7jup, PDBj:7jup
PDBsum7jup
PubMed33749283
UniProtO75762|TRPA1_HUMAN Transient receptor potential cation channel subfamily A member 1 (Gene Name=TRPA1)

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