Structure of PDB 5k5s Chain A Binding Site BS01

Receptor Information
>5k5s Chain A (length=531) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFR
WLQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNK
IPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNKNQFKSFL
RTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFREEAEERD
ICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLEPLIKEIV
RRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQIPGFREFL
KKVHPRKSVHNGFAKEFWEETFNCHPLCTGDENINSVETPYIDYTHLRIS
YNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIKKVEAWQVLKHLRHL
QFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSIVFKEVGYYNVYAKK
GERLFINEEKILWSGFSREVPFSNCSRDCLAGTRKGIIEGEPTCCFECVE
CPDGEYSDETDASACNKCPDDFWSNENHTSC
Ligand information
Ligand IDTRP
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
FormulaC11 H12 N2 O2
NameTRYPTOPHAN
ChEMBLCHEMBL54976
DrugBankDB00150
ZINCZINC000000083315
PDB chain5k5s Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k5s Structural mechanism of ligand activation in human calcium-sensing receptor.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R66 W70 S147 A168 S169 S170 Y218 E297 A298
Binding residue
(residue number reindexed from 1)		R47 W51 S113 A134 S135 S136 Y184 E263 A264
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=2.69,IC50=2.04mM
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:5k5s, PDBe:5k5s, PDBj:5k5s
PDBsum5k5s
PubMed27434672
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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