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BioLiP

Structure of PDB 8x94 Chain C Binding Site BS01

Receptor Information
>8x94 Chain C (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 chain8x94 Chain C 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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PDB8x94 Structural basis of TRPV1 inhibition by SAF312 and cholesterol
Resolution2.55 Å
Binding residue
(original residue number in PDB)		L515 N551 T556 A566 V567 Q701
Binding residue
(residue number reindexed from 1)		L318 N354 T359 A369 V370 Q479
Annotation score1
External links
PDB RCSB:8x94, PDBe:8x94, PDBj:8x94
PDBsum8x94
PubMed39107321
UniProtQ8NER1|TRPV1_HUMAN Transient receptor potential cation channel subfamily V member 1 (Gene Name=TRPV1)

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