Structure of PDB 7m3g Chain B Binding Site BS03

Receptor Information
>7m3g Chain B (length=804) 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
GQIPGFREFLKKVHPRKSVHNGFAKEFWEETFNCHLQEGFRPLCTGDENI
SSVETPYIDYTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCAD
IKKVEAWQVLKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDG
SIVFKEVGYYNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTR
KGIIEGEPTCCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAK
EIEFLSWTEPFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELS
YLLLFSLLCCFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNR
VLLVFNLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEIIFITCH
EGSLMALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSMLIFFI
VWISFIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIILFKPSR
NTIE
Ligand information
Ligand IDH43
InChIInChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1
InChIKeyRZNUIYPHQFXBAN-XLIONFOSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)N[C@H]3CCN(C3)c4ccc(cc4)CC(=O)O
CACTVS 3.385C[C@@H](N[C@H]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)NC3CCN(C3)c4ccc(cc4)CC(=O)O
CACTVS 3.385C[CH](N[CH]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34
FormulaC24 H26 N2 O2
Name2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid;
Evocalcet
ChEMBLCHEMBL4297621
DrugBankDB12388
ZINC
PDB chain7m3g 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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PDB7m3g Asymmetric activation of the calcium-sensing receptor homodimer.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q681 F684 T780 W818 E837
Binding residue
(residue number reindexed from 1)		Q630 F633 T714 W752 E771
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7m3g, PDBe:7m3g, PDBj:7m3g
PDBsum7m3g
PubMed34194040
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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