Structure of PDB 7xj2 Chain C Binding Site BS01

Receptor Information
>7xj2 Chain C (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 B 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)		V596 F597 G600 F601 F656 T660 L664
Binding residue
(residue number reindexed from 1)		V451 F452 G455 F456 F509 T513 L517
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
View graph for
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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