Structure of PDB 7m3j Chain B Binding Site BS01

Receptor Information
>7m3j Chain B (length=785) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFRWLQAMI
FAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNKIDSLNL
IPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNKNQFKSFL
RTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFREEAEERD
ICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLEPLIKEIV
RRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQIPGFREFL
KKVHPRKSVHNGFAKEFWEETFNCHLQESVETPYIDYTHLRISYNVYLAV
YSIAHALQDIYTCLPGRGLFTNGSCADIKKVEAWQVLKHLRHLNFTNNMG
EQVTFDECGDLVGNYSIINWHLSPEDGSIVFKEVGYYNVYAKKGERLFIN
EEKILWSGFSREVPFSNCSRDCLAGTRKGIIEGEPTCCFECVECPDGEYS
DETDASACNKCPDDFWSNENHTSCIAKEIEFLSWTEPFGIALTLFAVLGI
FLTAFVLGVFIKFRNTPIVKATNRELSYLLLFSLLCCFSSSLFFIGEPQD
WTCRLRQPAFGISFVLCISCILVKTNRVLLLNLQFLLVFLCTFMQIVICV
IWLYTAPPSSYRNQELEDEIIFITCHEGSLMALGFLIGYTCLLAAICFFF
AFKSRKLPENFNEAKFITFSMLIFFIVWISFIPAYASTYGKFVSAVEVIA
ILAASFGLLACIFFNKIYIILFKPSRNTIEEVRCS
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 chain7m3j Chain B 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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PDB7m3j Asymmetric activation of the calcium-sensing receptor homodimer.
Resolution4.1 Å
Binding residue
(original residue number in PDB)		Q681 F684 F814 W818 F821 Y825 E837 I841
Binding residue
(residue number reindexed from 1)		Q607 F610 F724 W728 F731 Y735 E747 I751
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7m3j, PDBe:7m3j, PDBj:7m3j
PDBsum7m3j
PubMed34194040
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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