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Structure of PDB 9axf Chain Q Binding Site BS01

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 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 chain9axf Chain Q Residue 1005 [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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PDB9axf Promiscuous G-protein activation by the calcium-sensing receptor
Resolution3.5 Å
Binding residue
(original residue number in PDB)		S147 A168 S170 Y218 E297 A298
Binding residue
(residue number reindexed from 1)		S128 A149 S151 Y199 E278 A279
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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