Structure of PDB 7k4c Chain A Binding Site BS01

Receptor Information
>7k4c Chain A (length=611) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWAQSRDEQNLLQQKRIWESPLLLAAKDNDVQALNKLLKYEDCKVHQRGA
MGETALHIAALYDNLEAAMVLMEAAPELVFEPMTSELYEGQTALHIAVVN
QNMNLVRALLARRASVSARATGTAFRRSPCNLIYFGEHPLSFAACVNSEE
IVRLLIEHGADIRAQDSLGNTVLHILILQPNKTFACQMYNLLLSYDRHGD
HLQPLDLVPNHQGLTPFKLAGVEGNTVMFQHLMQKRKHTQWTYGPLTSTL
YDLTEIDSSGDEQSLLELIITTKKREARQILDQTPVKELVSLKWKRYGRP
YFCMLGAIYLLYIICFTMCCIYRPLKPRTNNRTSPRDNTLLQQKLLQEAY
MTPKDDIRLVGELVTVIGAIIILLVEVPDIFRMGVTRFFGQTILGGPFHV
LIITYAFMVLVTMVMRLISASGEVVPMSFALVLGWCNVMYFARGFQMLGP
FTIMIQKMIFGDLMRFCWLMAVVILGFASAFYIIFQTEDPEELGHFYDYP
MALFSTFELFLTIIDGPANYNVDLPFMYSITYAAFAIIATLLMLNLLIAM
MGDTHWRVAHERDELWRAQIVATTVMLERKLPRCLWPRSGICGREYGLGD
RWFLRVEDRQD
Ligand information
Ligand ID81F
InChIInChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/t18-,21+
InChIKeyGPGOZHVXQXMXPF-RVWIWJKTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(c1)[C@H]2CC[C@H](CC2)N3CCN(CC3)c4cncc(Br)c4
CACTVS 3.385Cc1cccc(c1)[CH]2CC[CH](CC2)N3CCN(CC3)c4cncc(Br)c4
ACDLabs 12.01Cc1cccc(c1)C4CCC(N2CCN(CC2)c3cc(cnc3)Br)CC4
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CCC(CC2)N3CCN(CC3)c4cc(cnc4)Br
FormulaC22 H28 Br N3
Name1-(5-bromopyridin-3-yl)-4-[cis-4-(3-methylphenyl)cyclohexyl]piperazine
ChEMBL
DrugBank
ZINC
PDB chain7k4c Chain A 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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PDB7k4c Inactivation-mimicking block of the epithelial calcium channel TRPV6.
Resolution3.78 Å
Binding residue
(original residue number in PDB)		F425 F456 Q483
Binding residue
(residue number reindexed from 1)		F398 F429 Q456
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:7k4c, PDBe:7k4c, PDBj:7k4c
PDBsum7k4c
PubMed33246965
UniProtQ9H1D0|TRPV6_HUMAN Transient receptor potential cation channel subfamily V member 6 (Gene Name=TRPV6)

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