Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T02226 Target Info
Target Name HUMAN calcitonin gene-related peptide type 1 receptor (CALCRL)
Synonyms Calcitonin receptor-like receptor; Calcitonin gene-related peptide type 1 receptor; CGRPR; CGRP type 1 receptor
Gene Name CALCRL
Biochemical Class GPCR secretin
UniProt ID
CALRL_HUMAN
Ligand General Information  Top
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
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
MTAQYECYQK
51
IMQDPIEGVY
64
CNRTWDGWLC
74
WNDVAAGTES
84

MQLCPDYFQD
94
FDPSEKVTKI
104
CDQDGNWFRH
114
PASNRTWTNY
124
TQCN
Residue
Distance (Å)
ARG38
4.041
ILE41
3.759
MET42
3.832
ASP70
3.481
GLY71
3.300
TRP72
2.832
PHE92
3.643
ASP94
2.681
PHE95
3.816
Residue
Distance (Å)
ARG119
3.154
THR120
4.395
TRP121
3.268
THR122
2.764
ASN123
4.810
TYR124
3.672
THR125
4.079
ASN128
4.775
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
MTAQYECYQK
51
IMQDPVYCNR
67
TWDGWLCWND
77
VAAGTESMQL
87

CPDYFQDFDP
97
SEKVTKICDQ
107
DGNWFRHPAS
117
NRTWTNYTQC
127
N
Residue
Distance (Å)
ARG38
4.002
ILE41
3.686
MET42
3.779
ASP70
3.492
GLY71
3.308
TRP72
2.738
PHE92
3.576
ASP94
2.602
PHE95
3.755
Residue
Distance (Å)
ARG119
3.203
THR120
4.354
TRP121
3.277
THR122
2.753
ASN123
4.802
TYR124
3.661
THR125
4.040
ASN128
4.783
References  Top
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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