Structure of PDB 8jqr Chain A Binding Site BS01

Receptor Information
>8jqr Chain A (length=531) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYYKGQTALHIAIERRNMALVTLLVENGADVQAAAHGDFFKKTKGRPGFY
FGELPLSLAACTNQLGIVKFLLQNSWQTADISARDSVGNTVLHALVEVAD
NTADNTKFVTSMYNEILMLGAKLHPTLKLEELTNKKGMTPLALAAGTGKI
GVLAYILQREIQEPECRHLSRKFTEWAYGPVHSSLYDLSCIDTCEKNSVL
EVIAYSSSETPNRHDMLLVEPLNRLLQDKWDRFVKRIFYFNFLVYCLYMI
IFTMAAYYRPVDGLPPFKMEKTGDYFRVTGEILSVLGGVYFFFRGIQYFL
QRRPSMKTLFVDSYSEMLFFLQSLFMLATVVLYFSHLKEYVASMVFSLAL
GWTNMLYYTRGFQQMGIYAVMIEKMILRDLCRFMFVYIVFLFGFSTAVVT
LIEDSYNSLYSTCLELFKFTIGMGDLEFTENYDFKAVFIILLLAYVILTY
ILLLNMLIALMGETVNKIAQESKNIWKLQRAITILDTEKSFLKCMRKAFR
SGKLLQVGYTPDGKDDYRWCFRVDEVNWTTW
Ligand information
Ligand IDEZI
InChIInChI=1S/C18H15N3O2/c1-11(2)17-20-16-9-14(22)7-8-15(16)18(23)21(17)13-5-3-12(10-19)4-6-13/h3-9,11,22H,1-2H3
InChIKeyJFPXRFIBKKSHGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C1=Nc2cc(O)ccc2C(=O)N1c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7CC(C)C1=Nc2cc(ccc2C(=O)N1c3ccc(cc3)C#N)O
FormulaC18 H15 N3 O2
Name4-(7-Hydroxy-2-isopropyl-4-oxoquinazolin-3(4H)-yl)benzonitrile;
Vanilloid receptor antagonist 1 ;
Libvatrep
ChEMBL
DrugBank
ZINC
PDB chain8jqr Chain A Residue 1201 [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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PDB8jqr Structural basis of TRPV1 inhibition by SAF312 and cholesterol
Resolution2.75 Å
Binding residue
(original residue number in PDB)		S512 L515 T550 N551 L553 T556 R557 G563 A566 V567 W698 Q701
Binding residue
(residue number reindexed from 1)		S315 L318 T353 N354 L356 T359 R360 G366 A369 V370 W476 Q479
Annotation score1
External links
PDB RCSB:8jqr, PDBe:8jqr, PDBj:8jqr
PDBsum8jqr
PubMed39107321
UniProtQ8NER1|TRPV1_HUMAN Transient receptor potential cation channel subfamily V member 1 (Gene Name=TRPV1)

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