Structure of PDB 7sin Chain A Binding Site BS01

Receptor Information
>7sin Chain A (length=793) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFRW
LQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNKI
DSLNLDEFCNCSEHIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASS
SRLLSNKNQFKSFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGR
PGIEKFREEAEERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVF
SSGPDLEPLIKEIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGF
ALKAGQIPGFREFLKKVHPRKSVHNGFAKEFWEETFNCHLRPLCTGDENI
SSVETPYIDYTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCAD
IKKVEAWQVLKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDG
SIVFKEVGYYNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTR
KGIIEGEPTCCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAK
EIEFLSWTEPFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELS
YLLLFSLLCCFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNR
VLLNLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEIIFITCHEG
SLMALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSMLIFFIVW
ISFIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIIL
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 chain7sin 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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PDB7sin Symmetric activation and modulation of the human calcium-sensing receptor.
Resolution5.9 Å
Binding residue
(original residue number in PDB)		Q681 F684 E767 L770 L773 F814 W818 F821 Y825 E837 I841
Binding residue
(residue number reindexed from 1)		Q630 F633 E699 L702 L705 F746 W750 F753 Y757 E769 I773
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
View graph for
Cellular Component
External links
PDB RCSB:7sin, PDBe:7sin, PDBj:7sin
PDBsum7sin
PubMed34916296
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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