タイトル | Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode. |
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ジャーナル・号・ページ | Acs Med. Chem. Lett., Vol. 13, Page 1776-1782, Year 2022 |
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掲載日 | 2022年8月30日 (構造データの登録日) |
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著者 | Southall, S.M. / Banerjee, J. / Brown, J. / Butkovic, K. / Cansfield, A.D. / Cansfield, J.E. / Congreve, M.S. / Cseke, G. / Deflorian, F. / Hunjadi, M.P. ...Southall, S.M. / Banerjee, J. / Brown, J. / Butkovic, K. / Cansfield, A.D. / Cansfield, J.E. / Congreve, M.S. / Cseke, G. / Deflorian, F. / Hunjadi, M.P. / Hutinec, A. / Inturi, T.K. / Rupcic, R. / Saxty, G. / Watson, S.P. |
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リンク | Acs Med. Chem. Lett. / PubMed:36385934 |
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手法 | X線回折 |
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解像度 | 1.65 - 2.75 Å |
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構造データ | PDB-8ax5: Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029881 手法: X-RAY DIFFRACTION / 解像度: 2.75 Å PDB-8ax6: Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029882 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-8ax7: Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0031448 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å |
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化合物 | ChemComp-OKU: (1~{R},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3,5,7(30),20,22,24,28-heptaene-8,11,27-trione
ChemComp-OP9: (1~{S},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione
ChemComp-OL0: (1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione
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由来 | ![](img/tx_bacteria.gif) escherichia coli k-12 (大腸菌) homo sapiens (ヒト)
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キーワード | MEMBRANE PROTEIN / CGRP / CGRPR / ectodomain / RAMP / macrocycle / macrocyclic |
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