Structure of PDB 5is0 Chain E Binding Site BS01

Receptor Information
>5is0 Chain E (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 E Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 F543 M547 T550 L553 E570
Binding residue
(residue number reindexed from 1)		S178 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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