Structure of PDB 7k4e Chain C Binding Site BS01

Receptor Information
>7k4e Chain C (length=620) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FCRWFQRRESWAQSRDEQNLLQQKRIWESPLLLAAKDNDVQALNKLLKYE
DCKVHQRGAMGETALHIAALYDNLEAAMVLMEAAPELVFEPMTSELYEGQ
TALHIAVVNQNMNLVRALLARRASVSARATGTAFRRSPCNLIYFGEHPLS
FAACVNSEEIVRLLIEHGADIRAQDSLGNTVLHILILQPNKTFACQMYNL
LLSYDRHGDHLQPLDLVPNHQGLTPFKLAGVEGNTVMFQHLMQKRKHTQW
TYGPLTSTLYDLTEIDSSGDEQSLLELIITTKKREARQILDQTPVKELVS
LKWKRYGRPYFCMLGAIYLLYIICFTMCCIYRPLKPRTNNRTSPRDNTLL
QQKLLQEAYMTPKDDIRLVGELVTVIGAIIILLVEVPDIFRMGVTRFFGQ
TILGGPFHVLIITYAFMVLVTMVMRLISASGEVVPMSFALVLGWCNVMYF
ARGFQMLGPFTIMIQKMIFGDLMRFCWLMAVVILGFASAFYIIFQTEDPE
ELGHFYDYPMALFSTFELFLTIIDGPANYNVDLPFMYSITYAAFAIIATL
LMLNLLIAMMGDTHWRVAHERDELWRAQIVATTVMLERKLPRCLWPRSGI
CGREYGLGDRWFLRVEDRQD
Ligand information
Ligand IDVUJ
InChIInChI=1S/C23H29N3O/c1-18-3-2-4-21(15-18)20-6-8-22(9-7-20)26-13-11-25(12-14-26)17-19-5-10-23(27)24-16-19/h2-6,8,10,15-16,20,22H,7,9,11-14,17H2,1H3,(H,24,27)/t20-,22+/m0/s1
InChIKeyFHCQTFCSGMYNPX-RBBKRZOGSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C=CC(NC=4)=O
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CCC(C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cc1cccc(c1)[C@@H]2CC[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4
CACTVS 3.385Cc1cccc(c1)[CH]2CC[CH](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4
FormulaC23 H29 N3 O
Name5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain7k4e Chain C 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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PDB7k4e Inactivation-mimicking block of the epithelial calcium channel TRPV6.
Resolution4.34 Å
Binding residue
(original residue number in PDB)		F425 C463
Binding residue
(residue number reindexed from 1)		F407 C445
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7k4e, PDBe:7k4e, PDBj:7k4e
PDBsum7k4e
PubMed33246965
UniProtQ9H1D0|TRPV6_HUMAN Transient receptor potential cation channel subfamily V member 6 (Gene Name=TRPV6)

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