Structure of PDB 8jqr Chain A Binding Site BS02

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 IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain8jqr Chain A Residue 1202 [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)		F507 V508 Y511 A546 L547 T550 E570 I573
Binding residue
(residue number reindexed from 1)		F310 V311 Y314 A349 L350 T353 E373 I376
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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