Structure of PDB 7k4a Chain A Binding Site BS01

Receptor Information
>7k4a Chain A (length=605) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRESWAQSRDEQNLLQQKRIWESPLLLAAKDNDVQALNKLLKYEDCKVHQ
RGAMGETALHIAALYDNLEAAMVLMEAAPELVFEPMTSELYEGQTALHIA
VVNQNMNLVRALLARRASVSARATGTAFRRSPCNLIYFGEHPLSFAACVN
SEEIVRLLIEHGADIRAQDSLGNTVLHILILQPNKTFACQMYNLLLSYDR
HGDHLQPLDLVPNHQGLTPFKLAGVEGNTVMFQHLMQKRKHTQWTYGPLT
STLYDLTEIDSSGDEQSLLELIITTKKREARQILDQTPVKELVSLKWKRY
GRPYFCMLGAIYLLYIICFTMCCIYRPLKPRTNNRTSPRDNTLLQQKLLQ
EAYMTPKDDIRLVGELVTVIGAIIILLVEVPDIFRMGVTRPFHVLIITYA
FMVLVTMVMRLISASGEVVPMSFALVLGWCNVMYFARGFQMLGPFTIMIQ
KMIFGDLMRFCWLMAVVILGFASAFYIIFQTEDPEELGHFYDYPMALFST
FELFLTIIDGPANYNVDLPFMYSITYAAFAIIATLLMLNLLIAMMGDTHW
RVAHERDELWRAQIVATTVMLERKLPRCLWPRSGICGREYGLGDRWFLRV
EDRQD
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain7k4a Chain A Residue 801 [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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PDB7k4a Inactivation-mimicking block of the epithelial calcium channel TRPV6.
Resolution3.26 Å
Binding residue
(original residue number in PDB)		Y339 I399 E403 F425 H426 Y467 M603
Binding residue
(residue number reindexed from 1)		Y315 I375 E379 F392 H393 Y434 M570
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:7k4a, PDBe:7k4a, PDBj:7k4a
PDBsum7k4a
PubMed33246965
UniProtQ9H1D0|TRPV6_HUMAN Transient receptor potential cation channel subfamily V member 6 (Gene Name=TRPV6)

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