Structure of PDB 3n7s Chain B Binding Site BS01

Receptor Information
>3n7s Chain B (length=95) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQLGVTRNKIMTAQYECYQKIMQDAEGVYCNRTWDGWLCWNDVAAGTESM
QLCPDYFQDFDPSEKVTKICDQDGNWFRHPASNRTWTNYTQCNVN
Ligand information
Ligand ID3N7
InChIInChI=1S/C18H18N8/c1-10-6-16(22-17-8-15(25-26-17)11-2-3-11)23-18(20-10)21-13-4-5-14-12(7-13)9-19-24-14/h4-9,11H,2-3H2,1H3,(H,19,24)(H3,20,21,22,23,25,26)
InChIKeyIUWCYHHHQACRIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc5[nH]ncc5c4)n1
ACDLabs 12.01n1c(nc(cc1Nc2nnc(c2)C3CC3)C)Nc5cc4cnnc4cc5
OpenEye OEToolkits 1.7.0Cc1cc(nc(n1)Nc2ccc3c(c2)cn[nH]3)Nc4cc([nH]n4)C5CC5
FormulaC18 H18 N8
NameN~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5-yl-6-methylpyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000034054259
PDB chain3n7s Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n7s Crystal Structure of the Ectodomain Complex of the CGRP Receptor, a Class-B GPCR, Reveals the Site of Drug Antagonism.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A44 E47 C48 K51 C74 W75 N76 S84 Q86
Binding residue
(residue number reindexed from 1)		A13 E16 C17 K20 C39 W40 N41 S49 Q51
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004948 calcitonin 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:3n7s, PDBe:3n7s, PDBj:3n7s
PDBsum3n7s
PubMed20826335
UniProtQ16602|CALRL_HUMAN Calcitonin gene-related peptide type 1 receptor (Gene Name=CALCRL)

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