Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T30834 | Target Info | |||
| Target Name | Amylin receptor (IAPPR) | ||||
| Synonyms | Complex of Calcitonin receptor and Receptor activity-modifying protein | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CALCR-RAMP1/RAMP2/RAMP3 | ||||
| UniProt ID | |||||
| 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 |
ACQEANYGAL
35 LRELCLTQFQ45 VDMEAVGETL55 WCDWGRTIRS65 YRELADCTWH75 MAEKLGCFWP 85 NAEVDRFFLA95 VHGRYFRSCP105 ISGRAVRDPP115 G
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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 |
ACQEANYGAL
35 LRELCLTQFQ45 VDMEAVGETL55 WCDWGRTIRS65 YRELADCTWH75 MAEKLGCFWP 85 NAEVDRFFLA95 VHGRYFRSCP105 IS
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| PDB ID: 6ZIS Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [2] |
| PDB Sequence |
SAKIEEGKLV
10 IWINGDKGYN20 GLAEVGKKFE30 KDTGIKVTVE40 HPDKLEEKFP50 QVAATGDGPD 60 IIFWAHDRFG70 GYAQSGLLAE80 ITPDKAFQDK90 LYPFTWDAVR100 YNGKLIAYPI 110 AVEALSLIYN120 KDLLPNPPKT130 WEEIPALDKE140 LKAKGKSALM150 FNLQEPYFTW 160 PLIAADGGYA170 FKYENGKYDI180 KDVGVDNAGA190 KAGLTFLVDL200 IKNKHMNADT 210 DYSIAEAAFN220 KGETAMTING230 PWAWSNIDTS240 KVNYGVTVLP250 TFKGQPSKPF 260 VGVLSAGINA270 ASPNKELAKE280 FLENYLLTDE290 GLEAVNKDKP300 LGAVALKSYE 310 EELAKDPRIA320 ATMENAQKGE330 IMPNIPQMSA340 FWYAVRTAVI350 NAASGRQTVD 360 EALKDAQTNA370 AAEFTTACQE1029 ANYGALLREL1039 CLTQFQVDME1049 AVGETLWCDW 1059 GRTIRSYREL1069 ADCTWHMAEK1079 LGCFWPNAEV1089 DRFFLAVHGR1099 YFRSCPISIQ 2033 LGVTRNKIMT2043 AQYECYQKIM2053 QDPIQQGVYC2065 QRTWDGWLCW2075 NDVAAGTESM 2085 QLCPDYFQDF2095 DPSEKVTKIC2105 DQDGNWFRHP2115 ASQRTWTDYT2125 QCNVNTHEKV 2135 KTALNLFYL
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ALA1070
3.531
ASP1071
2.758
TRP1074
3.319
HIS1075
3.681
TRP1084
3.411
PRO1085
3.952
THR2037
4.999
ARG2038
3.872
ILE2041
3.723
MET2042
3.836
ASP2070
3.398
GLY2071
3.211
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| 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. | ||||
| REF 2 | Structure-Based Drug Discovery of N-((R)-3-(7-Methyl-1H-indazol-5-yl)-1-oxo-1-(((S)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist for Acute Treatment of Migraine. J Med Chem. 2020 Jul 23;63(14):7906-7920. | ||||
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