Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T32262 | Target Info | |||
Target Name | Calcitonin gene-related peptide receptor (CGRPR) | ||||
Synonyms | Calcitonin receptor-like receptor; Calcitonin gene-related peptide type 1 receptor; CGRPR; CGRP type 1 receptor | ||||
Target Type | Successful Target | ||||
Gene Name | CALCRL | ||||
Biochemical Class | GPCR secretin | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | Olcegepant | Ligand Info | |||
Canonical SMILES | C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)NC(CC4=CC(=C(C(=C4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6 | ||||
InChI | 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 | ||||
InChIKey | ITIXDWVDFFXNEG-JHOUSYSJSA-N | ||||
PubChem Compound ID | 6918509 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 3N7S Crystal structure of the ectodomain complex of the CGRP receptor, a Class-B GPCR, reveals the site of drug antagonism | ||||||
Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
PDB Sequence |
IQLGVTRNKI
41 MTAQYECYQK51 IMQDPIEGVY64 CNRTWDGWLC74 WNDVAAGTES84 MQLCPDYFQD 94 FDPSEKVTKI104 CDQDGNWFRH114 PASNRTWTNY124 TQCN
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PDB ID: 3N7R Crystal structure of the ectodomain complex of the CGRP receptor, a Class-B GPCR, reveals the site of drug antagonism | ||||||
Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [1] |
PDB Sequence |
IQLGVTRNKI
41 MTAQYECYQK51 IMQDPVYCNR67 TWDGWLCWND77 VAAGTESMQL87 CPDYFQDFDP 97 SEKVTKICDQ107 DGNWFRHPAS117 NRTWTNYTQC127 N
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References | Top | ||||
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REF 1 | Crystal structure of the ectodomain complex of the CGRP receptor, a class-B GPCR, reveals the site of drug antagonism. Structure. 2010 Sep 8;18(9):1083-93. |
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