Structure of PDB 7xj2 Chain A Binding Site BS01

Receptor Information
>7xj2 Chain A (length=607) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLKKRIFAAVSEGCVEELVELLVELQELCRRRVPDFLMHKLTASDTGKTC
LMKALLNINPNTKEIVRILLAFAEENDILGRFINAEYTEEAYEGQTALNI
AIERRQGDIAALLIAAGADVNAHAKGAFFNPKYQHEGFYFGETPLALAAC
TNQPEIVQLLMEHEQTDITSRDSRGNNILHALVTVAEDFKTQNDFVKRMY
DMILLRSGNWELETTRNNDGLTPLQLAAKMGKAEILKYILSREIKEKRLR
SLSRKFTDWAYGPVSSSLYDLTNVDTTTDNSVLEITVYNTNIDNRHEMLT
LEPLHTLLHMKWKKFAKHMFFLSFCFYFFYNITLTLVSYYRPRGWLQLLG
RMFVLIWAMCISVKEGIAIFLLSDAWFHFVFFIQAVLVILSVFLYLFAYK
EYLACLVLAMALGWANMLYYTRGFQSMSMYSVMIQKVILHDVLKFLFVYI
VFLLGFGVALASLIEKCPNKDCSSYGSFSDAVLELFKLTIGLGDLNIQQN
SKYPILFLFLLITYVILTFVLLLNMLIALMGETVENVSKESERIWRLQRA
RTILEFEKMLPEWLRSRFRMGELCKVAEDDFRLCLRINEVKWTEWKTHVS
FLNEDPG
Ligand information
Ligand IDEQK
InChIInChI=1S/C20H17F3N6O3S/c1-19(2,8-24)11-7-10(5-6-25-11)13-14(20(21,22)23)28-18(33-13)29-15(30)12-16(31-3)26-9-27-17(12)32-4/h5-7,9H,1-4H3,(H,28,29,30)
InChIKeyCPIDEBBXBVMQOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ncnc(OC)c1C(=O)Nc2sc(c3ccnc(c3)C(C)(C)C#N)c(n2)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cc(ccn1)c2c(nc(s2)NC(=O)c3c(ncnc3OC)OC)C(F)(F)F
FormulaC20 H17 F3 N6 O3 S
NameN-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7xj2 Chain A Residue 1101 [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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PDB7xj2 Structural basis of TRPV3 inhibition by an antagonist.
Resolution3.64 Å
Binding residue
(original residue number in PDB)		A556 W559 A560 I583
Binding residue
(residue number reindexed from 1)		A411 W414 A415 I438
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005261 monoatomic cation channel activity
GO:0005262 calcium channel activity
GO:0005515 protein binding
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0006811 monoatomic ion transport
GO:0008218 bioluminescence
GO:0009266 response to temperature stimulus
GO:0042636 negative regulation of hair cycle
GO:0055085 transmembrane transport
GO:0070588 calcium ion transmembrane transport
GO:0090280 positive regulation of calcium ion import
Cellular Component
GO:0005737 cytoplasm
GO:0005764 lysosome
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043235 receptor complex

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7xj2, PDBe:7xj2, PDBj:7xj2
PDBsum7xj2
PubMed36302896
UniProtQ8NET8|TRPV3_HUMAN Transient receptor potential cation channel subfamily V member 3 (Gene Name=TRPV3)

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