Structure of PDB 7m3f Chain B Binding Site BS01

Receptor Information
>7m3f Chain B (length=811) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFR
WLQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNK
IDSLNLDCSEHIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRL
LSNKNQFKSFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGI
EKFREEAEERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSG
PDLEPLIKEIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALK
AGQIPGFREFLKKVHPRKSVHNGFAKEFWEETFNCHLQEGRPLCTGDENI
SSVETPYIDYTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCAD
IKKVEAWQVLKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDG
SIVFKEVGYYNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTR
KGIIEGEPTCCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAK
EIEFLSWTEPFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELS
YLLLFSLLCCFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNR
VLLVGLNLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEIIFITC
HEGSLMALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSMLIFF
IVWISFIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIILFKPS
RNTIEEVRCST
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 chain7m3f Chain B 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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PDB7m3f Asymmetric activation of the calcium-sensing receptor homodimer.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Q681 F684 L770 L773 L776 T780 W818
Binding residue
(residue number reindexed from 1)		Q630 F633 L705 L708 L711 T715 W753
Annotation score1
Binding affinityBindingDB: EC50=19.95nM
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
View graph for
Cellular Component
External links
PDB RCSB:7m3f, PDBe:7m3f, PDBj:7m3f
PDBsum7m3f
PubMed34194040
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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