Structure of PDB 9ayf Chain R Binding Site BS05

Receptor Information
>9ayf Chain R (length=816) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFRW
LQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNKI
DSLNIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNKNQF
KSFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFREEA
EERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLEPLI
KEIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQIPGF
REFLKKVHPRKSVHNGFAKEFWEETFNCHLRPLCTGDENISSVETPYIDY
THLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIKKVEAWQVL
KHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSIVFKEVGYY
NVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTRKGIIEGEPTC
CFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAKEIEFLSWTEP
FGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELSYLLLFSLLCC
FSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNRVLLVFEAKIP
TSFHRKWWGLNLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEII
FITCHEGSLMALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSM
LIFFIVWISFIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIIL
FKPSRNTIEEVRCSTA
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 R Residue 1011 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 E837
Binding residue
(residue number reindexed from 1)		Q620 F623 I716 W757 Y764 E776
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:9ayf, PDBe:9ayf, PDBj:9ayf
PDBsum9ayf
PubMed38632411
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

[Back to BioLiP]