Structure of PDB 9axf Chain Q Binding Site BS05

Receptor Information
>9axf Chain Q (length=791) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFR
WLQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNK
IDSLNLDEFCNCSEHIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYAS
SSRLLSNKNQFKSFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYG
RPGIEKFREEAEERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVV
FSSGPDLEPLIKEIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIG
FALKAGQIPGFREFLKKVHPRKSVHNGFAKEFWEETFNCHLRPLCTGDEN
ISSVETPYIDYTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCA
DIKKVEAWQVLKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPED
GSIVFKEVGYYNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGT
RKGIIEGEPTCCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIA
KEIEFLSWTEPFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNREL
SYLLLFSLLCCFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTN
LQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEIIFITCHEGSLMA
LGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSMLIFFIVWISFI
PAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIILFK
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 chain9axf Chain Q Residue 1011 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9axf Promiscuous G-protein activation by the calcium-sensing receptor
Resolution3.5 Å
Binding residue
(original residue number in PDB)		Q681 F684 I777 W818 F821 Y825 E837
Binding residue
(residue number reindexed from 1)		Q631 F634 I705 W746 F749 Y753 E765
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:9axf, PDBe:9axf, PDBj:9axf
PDBsum9axf
PubMed38632411
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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