Structure of PDB 7sil Chain A Binding Site BS01

Receptor Information
>7sil Chain A (length=781) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFRW
LQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNKI
DSLIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNKNQFK
SFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFREEAE
ERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLEPLIK
EIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQIPGFR
EFLKKVHPRKSVHNGFAKEFWEETFNCHLRPLCTGDENISSVETPYIDYT
HLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIKKVEAWQVLK
HLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSIVFKEVGYYN
VYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTRKGIIEGEPTCC
FECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAKEIEFLSWTEPF
GIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELSYLLLFSLLCCF
SSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNRVLNLQFLLVFL
CTFMQIVICVIWLYTAPPSSYRNQELEDEIIFITCHEGSLMALGFLIGYT
CLLAAICFFFAFKSRKLPENFNEAKFITFSMLIFFIVWISFIPAYASTYG
KFVSAVEVIAILAASFGLLACIFFNKIYIIL
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 chain7sil Chain A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7sil Symmetric activation and modulation of the human calcium-sensing receptor.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R66 W70 T145 S147 A168 S169 S170 Y218 E297 A298
Binding residue
(residue number reindexed from 1)		R46 W50 T114 S116 A137 S138 S139 Y187 E266 A267
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:7sil, PDBe:7sil, PDBj:7sil
PDBsum7sil
PubMed34916296
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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