Structure of PDB 9avl Chain Q Binding Site BS04

Receptor Information
>9avl Chain Q (length=803) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFRWL
QAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNKID
SLNCSEHIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNK
NQFKSFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFR
EEAEERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLE
PLIKEIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQI
PGFREFLKKVHPRKSVHNGFAKEFWEETFNCHLPLCTGDENISSVETPYI
DYTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIKKVEAWQ
VLKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSIVFKEVG
YYNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTRKGIIEGEP
TCCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAKEIEFLSWT
EPFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELSYLLLFSLL
CCFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNRVLLVFEAK
INLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEIIFITCHEGSL
MALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSMLIFFIVWIS
FIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIILFKPSRNTIE
EVR
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 chain9avl Chain Q Residue 1008 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9avl Promiscuous G-protein activation by the calcium-sensing receptor
Resolution3.8 Å
Binding residue
(original residue number in PDB)		F806 F854 N855
Binding residue
(residue number reindexed from 1)		F736 F784 N785
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
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:9avl, PDBe:9avl, PDBj:9avl
PDBsum9avl
PubMed38632411
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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