Structure of PDB 9asb Chain R Binding Site BS01

Receptor Information
>9asb Chain R (length=809) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFRW
LQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNKI
DSLNSEHIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNK
NQFKSFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFR
EEAEERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLE
PLIKEIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQI
PGFREFLKKVHPRKSVHNGFAKEFWEETFNCHLRPLCTGDENISSVETPY
IDYTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIKKVEAW
QVLKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSIVFKEV
GYYNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTRKGIIEGE
PTCCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAKEIEFLSW
TEPFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELSYLLLFSL
LCCFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNRVLLVFEA
KIPTSFHRKWWGLNLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELED
EIIFITCHEGSLMALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFIT
FSMLIFFIVWISFIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIY
IILFKPSRN
Ligand information
Ligand IDTCR
InChIInChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1
InChIKeyFSNCEEGOMTYXKY-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)[CH]1Cc2c(CN1)[nH]c3ccccc23
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c3c([nH]2)CN[C@@H](C3)C(=O)O
CACTVS 3.370OC(=O)[C@@H]1Cc2c(CN1)[nH]c3ccccc23
ACDLabs 12.01O=C(O)C3NCc1c(c2c(n1)cccc2)C3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c3c([nH]2)CNC(C3)C(=O)O
FormulaC12 H12 N2 O2
NameCYCLOMETHYLTRYPTOPHAN
ChEMBLCHEMBL155546
DrugBank
ZINCZINC000000037835
PDB chain9asb Chain R Residue 1004 [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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PDB9asb Promiscuous G-protein activation by the calcium-sensing receptor
Resolution3.4 Å
Binding residue
(original residue number in PDB)		R66 W70 S147 A168 S170 Y218 E297 A298
Binding residue
(residue number reindexed from 1)		R46 W50 S120 A141 S143 Y191 E270 A271
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
View graph for
Cellular Component
External links
PDB RCSB:9asb, PDBe:9asb, PDBj:9asb
PDBsum9asb
PubMed38632411
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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