Structure of PDB 7k4f Chain D Binding Site BS01

Receptor Information
>7k4f Chain D (length=614) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RESWAQSRDEQNLLQQKRIWESPLLLAAKDNDVQALNKLLKYEDCKVHQR
GAMGETALHIAALYDNLEAAMVLMEAAPELVFEPMTSELYEGQTALHIAV
VNQNMNLVRALLARRASVSARATGTAFRRSPCNLIYFGEHPLSFAACVNS
EEIVRLLIEHGADIRAQDSLGNTVLHILILQPNKTFACQMYNLLLSYDRH
GDHLQPLDLVPNHQGLTPFKLAGVEGNTVMFQHLMQKRKHTQWTYGPLTS
TLYDLTEIDSSGDEQSLLELIITTKKREARQILDQTPVKELVSLKWKRYG
RPYFCMLGAIYLLYIICFTMCCIYRPLKPRTNNRTSPRDNTLLQQKLLQE
AYMTPKDDIRLVGELVTVIGAIIILLVEVPDIFRMGVTRFFGQTILGGPF
HVLIITYAFMVLVTMVMRLISASGEVVPMSFALVLGWCNVMYFARGFQML
GPFTIMIQKMIFGDLMRFCWLMAVVILGFASAFYIIFQTEDPEELGHFYD
YPMALFSTFELFLTIIDGPANYNVDLPFMYSITYAAFAIIATLLMLNLLI
AMMGDTHWRVAHERDELWRAQIVATTVMLERKLPRCLWPRSGICGREYGL
GDRWFLRVEDRQDL
Ligand information
Ligand ID5GK
InChIInChI=1S/C23H28F3N3O/c24-23(25,26)20-3-1-2-19(14-20)18-5-7-21(8-6-18)29-12-10-28(11-13-29)16-17-4-9-22(30)27-15-17/h1-4,9,14-15,18,21H,5-8,10-13,16H2,(H,27,30)/t18-,21+
InChIKeyDMSJDEOGYRYVRN-RVWIWJKTSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1(NC=C(C=C1)CN4CCN(C3CCC(c2cc(ccc2)C(F)(F)F)CC3)CC4)=O
CACTVS 3.385FC(F)(F)c1cccc(c1)[CH]2CC[CH](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C2CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4
CACTVS 3.385FC(F)(F)c1cccc(c1)[C@@H]2CC[C@@H](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4
FormulaC23 H28 F3 N3 O
Name5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
ChEMBLCHEMBL4796516
DrugBank
ZINC
PDB chain7k4f Chain D Residue 701 [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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PDB7k4f Inactivation-mimicking block of the epithelial calcium channel TRPV6.
Resolution3.75 Å
Binding residue
(original residue number in PDB)		L428 F456 T479 I482 Q483
Binding residue
(residue number reindexed from 1)		L403 F431 T454 I457 Q458
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005262 calcium channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0006816 calcium ion transport
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7k4f, PDBe:7k4f, PDBj:7k4f
PDBsum7k4f
PubMed33246965
UniProtQ9H1D0|TRPV6_HUMAN Transient receptor potential cation channel subfamily V member 6 (Gene Name=TRPV6)

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