Structure of PDB 9avl Chain Q Binding Site BS03

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 ID9IG
InChIInChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1
InChIKeyZVQUCWXZCKWZBP-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)[C@@H](C)NCCCc2ccccc2Cl
OpenEye OEToolkits 2.0.7C[C@H](c1cccc(c1)OC)NCCCc2ccccc2Cl
CACTVS 3.385COc1cccc(c1)[CH](C)NCCCc2ccccc2Cl
OpenEye OEToolkits 2.0.7CC(c1cccc(c1)OC)NCCCc2ccccc2Cl
ACDLabs 12.01Clc1ccccc1CCCNC(C)c1cccc(OC)c1
FormulaC18 H22 Cl N O
Name3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine
ChEMBLCHEMBL292376
DrugBank
ZINCZINC000001538900
PDB chain9avl Chain Q Residue 1007 [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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PDB9avl Promiscuous G-protein activation by the calcium-sensing receptor
Resolution3.8 Å
Binding residue
(original residue number in PDB)		Q681 F684 W818 Y825 E837
Binding residue
(residue number reindexed from 1)		Q622 F625 W748 Y755 E767
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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