Structure of PDB 3n7s Chain D Binding Site BS01

Receptor Information
>3n7s Chain D (length=84) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CQEANYGALLRELCLTQFQVDMEAVGETLWCDWGRTIRSYRELADCTWHM
AEKLGCFWPNAEVDRFFLAVHGRYFRSCPISGRA
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)		A70 D71 W74 W84
Binding residue
(residue number reindexed from 1)		A44 D45 W48 W58
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,Kd=20nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015026 coreceptor activity
Biological Process
GO:0006886 intracellular protein transport
GO:0008277 regulation of 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
UniProtO60894|RAMP1_HUMAN Receptor activity-modifying protein 1 (Gene Name=RAMP1)

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