Structure of PDB 9ayf Chain Q Binding Site BS05

Receptor Information
>9ayf Chain Q (length=780) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFRWL
QAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNKID
SLNIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNKNQFK
SFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFREEAE
ERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLEPLIK
EIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQIPGFR
EFLKKVHPRKSVHNGFAKEFWEETFNCHLRPLCTGDENISSVETPYIDYT
HLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIKKVEAWQVLK
HLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSIVFKEVGYYN
VYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTRKGIIEGEPTCC
FECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAKEIEFLSWTEPF
GIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELSYLLLFSLLCCF
SSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKNLQFLLVFLCTFMQ
IVICVIWLYTAPPSSYRNQELEDEIIFITCHEGSLMALGFLIGYTCLLAA
ICFFFAFKSRKLPENFNEAKFITFSMLIFFIVWISFIPAYASTYGKFVSA
VEVIAILAASFGLLACIFFNKIYIILFKPS
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 chain9ayf Chain Q Residue 1010 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9ayf Promiscuous G-protein activation by the calcium-sensing receptor
Resolution3.6 Å
Binding residue
(original residue number in PDB)		Q681 F684 I777 W818 Y825
Binding residue
(residue number reindexed from 1)		Q619 F622 I692 W733 Y740
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:9ayf, PDBe:9ayf, PDBj:9ayf
PDBsum9ayf
PubMed38632411
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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