Structure of PDB 7m3e Chain A Binding Site BS01

Receptor Information
>7m3e Chain A (length=810) 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
AGQIPGFREFLKKVHPRKSVHNGFAKEFWEETFNCHLQFRPLCTGDENIS
SVETPYIDYTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADI
KKVEAWQVLKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGS
IVFKEVGYYNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTRK
GIIEGEPTCCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAKE
IEFLSWTEPFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELSY
LLLFSLLCCFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNRV
LLVFLNLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEIIFITCH
EGSLMALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSMLIFFI
VWISFIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIILFKPSR
NTIEEVRCST
Ligand information
Ligand IDYP1
InChIInChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
InChIKeyPZUJQWHTIRWCID-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(Cc1ccc2ccccc2c1)NCC(COc3cccc(c3C#N)Cl)O
ACDLabs 12.01N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1cc2ccccc2cc1
OpenEye OEToolkits 2.0.7CC(C)(Cc1ccc2ccccc2c1)NC[C@H](COc3cccc(c3C#N)Cl)O
CACTVS 3.385CC(C)(Cc1ccc2ccccc2c1)NC[CH](O)COc3cccc(Cl)c3C#N
CACTVS 3.385CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl)c3C#N
FormulaC24 H25 Cl N2 O2
Name2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
ChEMBLCHEMBL180672
DrugBankDB05695
ZINCZINC000003975668
PDB chain7m3e Chain A Residue 901 [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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PDB7m3e Asymmetric activation of the calcium-sensing receptor homodimer.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Q681 F684 I777 F814 W818 F821 I822 Y825 E837
Binding residue
(residue number reindexed from 1)		Q629 F632 I711 F748 W752 F755 I756 Y759 E771
Annotation score1
Binding affinityBindingDB: IC50=43nM
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:7m3e, PDBe:7m3e, PDBj:7m3e
PDBsum7m3e
PubMed34194040
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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