Structure of PDB 5is0 Chain B Binding Site BS01

Receptor Information
>5is0 Chain B (length=394) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPLALAASSGKIGVLAYILQREIHEPECRHLSRKFTEWAYGPVHSSLYDL
SCIDTCEKNSVLEVIAYSSSETPNRHDMLLVEPLNRLLQDKWDRFVKRIF
YFNFFVYCLYMIIFTAAAYYRPVEGLPPYKLKNTVGDYFRVTGEILSVSG
GVYFFFRGIQYFLQRRPSLKSLFVDSYSEILFFVQSLFMLVSVVLYFSQR
KEYVASMVFSLAMGWTNMLYYTRGFQQMGIYAVMIEKMILRDLCRFMFVY
LVFLFGFSTAVVTLIEDGKYNSLYSTCLELFKFTIGMGDLEFTENYDFKA
VFIILLLAYVILTYILLLNMLIALMGETVNKIAQESKNIWKLQRAITILD
TEKSFLKCMRKAFRSGKLLQVGFTPDGKDDYRWCFRVDEVNWTT
Ligand information
Ligand ID6ET
InChIInChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)
InChIKeyDRCMAZOSEIMCHM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1CCNC(=S)N2CCCc3cc(c(cc3C2)O)O)Cl
CACTVS 3.385Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)cc3
ACDLabs 12.01c12cc(c(O)cc1CCCN(C2)C(=S)NCCc3ccc(cc3)Cl)O
FormulaC19 H21 Cl N2 O2 S
Namecapsazepine;
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide
ChEMBLCHEMBL391997
DrugBank
ZINCZINC000003871859
PDB chain5is0 Chain B Residue 801 [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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PDB5is0 TRPV1 structures in nanodiscs reveal mechanisms of ligand and lipid action.
Resolution3.43 Å
Binding residue
(original residue number in PDB)		S512 L515 F543 M547 T550 L553 E570
Binding residue
(residue number reindexed from 1)		S178 L181 F209 M213 T216 L219 E236
Annotation score1
Binding affinityBindingDB: Ki=1300nM,IC50=650nM,EC50=520nM
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:5is0, PDBe:5is0, PDBj:5is0
PDBsum5is0
PubMed27281200
UniProtO35433|TRPV1_RAT Transient receptor potential cation channel subfamily V member 1 (Gene Name=Trpv1)

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