Structure of PDB 5fbk Chain B Binding Site BS01

Receptor Information
>5fbk Chain B (length=467) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFRW
LQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNKI
DSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNKNQFKSFLR
TIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFREEAEERDI
CIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLEPLIKEIVR
RNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQIPGFREFLK
KVHPRKSVHNGFAKEFWEETFNCHLQFRPLCTGDENISSVETPYIDYTHL
RISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIKKVEAWQVLKHL
RHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSIVFKEVGYYNVY
AKKGERLFINEEKILWS
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 chain5fbk Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fbk Structural basis for regulation of human calcium-sensing receptor by magnesium ions and an unexpected tryptophan derivative co-agonist.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W70 T145 G146 S147 A168 S169 S170 Y218 E297 A298
Binding residue
(residue number reindexed from 1)		W50 T110 G111 S112 A133 S134 S135 Y183 E262 A263
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:5fbk, PDBe:5fbk, PDBj:5fbk
PDBsum5fbk
PubMed27386547
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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