Structure of PDB 3n7s Chain A Binding Site BS01

Receptor Information
>3n7s Chain A (length=94) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQLGVTRNKIMTAQYECYQKIMQDPIEGVYCNRTWDGWLCWNDVAAGTES
MQLCPDYFQDFDPSEKVTKICDQDGNWFRHPASNRTWTNYTQCN
Ligand information
Ligand ID3N6
InChIInChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
InChIKeyITIXDWVDFFXNEG-JHOUSYSJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NCCCC[CH](NC(=O)[CH](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N2CC[CH](CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCN(CC5)c6ccncc6
CACTVS 3.370NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N2CC[C@@H](CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCN(CC5)c6ccncc6
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CN(C(=O)N2)C3CCN(CC3)C(=O)N[C@H](Cc4cc(c(c(c4)Br)O)Br)C(=O)N[C@@H](CCCCN)C(=O)N5CCN(CC5)c6ccncc6
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CN(C(=O)N2)C3CCN(CC3)C(=O)NC(Cc4cc(c(c(c4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)c6ccncc6
ACDLabs 12.01O=C(N2CCN(c1ccncc1)CC2)C(NC(=O)C(NC(=O)N5CCC(N4C(=O)Nc3c(cccc3)C4)CC5)Cc6cc(Br)c(O)c(Br)c6)CCCCN
FormulaC38 H47 Br2 N9 O5
NameN-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3 (2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide;
Olcegepant
ChEMBLCHEMBL207197
DrugBankDB04869
ZINCZINC000098052868
PDB chain3n7s Chain A 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)		I41 G71 W72 F92 D94 R119 W121 T122 Y124
Binding residue
(residue number reindexed from 1)		I10 G37 W38 F58 D60 R85 W87 T88 Y90
Annotation score1
Binding affinityMOAD: Kd<20nM
PDBbind-CN: -logKd/Ki=7.70,Kd=20nM
BindingDB: IC50=0.030000nM,Ki=0.010000nM,EC50=0.026000nM
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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