Structure of PDB 8wpu Chain B Binding Site BS01

Receptor Information
>8wpu Chain B (length=808) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFR
WLQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNK
IDSLNLCSEHIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLL
SNKNQFKSFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIE
KFREEAEERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGP
DLEPLIKEIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKA
GQIPGFREFLKKVHPRKSVHNGFAKEFWEETFNCHLQFRPLCTGDENISS
VETPYIDYTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIK
KVEAWQVLKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSI
VFKEVGYYNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTRKG
IIEGEPTCCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAKEI
EFLSWTEPFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELSYL
LLFSLLCCFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNRVL
LVKWWGLNLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEIIFIT
CHEGSLMALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSMLIF
FIVWISFIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIILFKP
SRNTIEEV
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 chain8wpu Chain B Residue 1105 [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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PDB8wpu Structural insights into asymmetric activation of the calcium-sensing receptor-G q complex.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		F684 I777 T780 W818 Y825 E837
Binding residue
(residue number reindexed from 1)		F631 I713 T716 W754 Y761 E773
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8wpu, PDBe:8wpu, PDBj:8wpu
PDBsum8wpu
PubMed37919470
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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