Structure of PDB 7s89 Chain A Binding Site BS02

Receptor Information
>7s89 Chain A (length=594) 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
MTPKDDIRLVGELVTVIGAIIILLVEVPDGPFHVLIITYAFMVLVTMVMR
LISASGEVVPMSFALVLGWCNVMYFARGFQMLGPFTIMIQKMIFGDLMRF
CWLMAVVILGFASAFYIIFQTEDPEELGHFYDYPMALFSTFELFLTIIDG
PANYNVDLPFMYSITYAAFAIIATLLMLNLLIAMMGDTHWRVAHERDELW
RAQIVATTVMLERKLPRCLWPRSGICGREYGLGDRWFLRVEDRQ
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 chain7s89 Chain A Residue 802 [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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PDB7s89 Structural mechanisms of TRPV6 inhibition by ruthenium red and econazole.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		P424 F425 S455 F456 V459 C463 M466 R470 T479 Q483 Q596
Binding residue
(residue number reindexed from 1)		P381 F382 S412 F413 V416 C420 M423 R427 T436 Q440 Q553
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7s89, PDBe:7s89, PDBj:7s89
PDBsum7s89
PubMed34725357
UniProtQ9H1D0|TRPV6_HUMAN Transient receptor potential cation channel subfamily V member 6 (Gene Name=TRPV6)

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