Structure of PDB 8wpg Chain A Binding Site BS03

Receptor Information
>8wpg Chain A (length=803) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFR
WLQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNK
IDSLNLDECSEHIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSR
LLSNKNQFKSFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPG
IEKFREEAEERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSS
GPDLEPLIKEIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFAL
KAGQIPGFREFLKKVHPRKSVHNGFAKEFWEETFNCHLQERPLCTGDENI
SSVETPYIDYTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCAD
IKKVEAWQVLKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDG
SIVFKEVGYYNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTR
KGIIEGEPTCCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAK
EIEFLSWTEPFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELS
YLLLFSLLCCFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNR
VLNLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEIIFITCHEGS
LMALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSMLIFFIVWI
SFIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIILFKPSRNTI
EEV
Ligand information
Ligand IDYP4
InChIInChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1
InChIKeyVDHAWDNDOKGFTD-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F
CACTVS 3.385C[CH](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F
CACTVS 3.385C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23
ACDLabs 12.01FC(F)(F)c1cccc(CCCNC(C)c2cccc3ccccc32)c1
FormulaC22 H22 F3 N
NameN-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
ChEMBLCHEMBL1201284
DrugBankDB01012
ZINCZINC000001550499
PDB chain8wpg Chain A Residue 906 [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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PDB8wpg Structural insights into asymmetric activation of the calcium-sensing receptor-G q complex.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F684 T780 F814 W818 Y825 E837
Binding residue
(residue number reindexed from 1)		F633 T711 F745 W749 Y756 E768
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8wpg, PDBe:8wpg, PDBj:8wpg
PDBsum8wpg
PubMed37919470
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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