5V9P

Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A

5V9P の概要

関連するPDBエントリー5CEH 5V9T
分子名称Lysine-specific demethylase 5A, NICKEL (II) ION, ZINC ION, ... (7 entities in total)
機能のキーワードepigenetics, histone demethylase, cancer, inhibitor, selective, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
由来する生物種Homo sapiens (Human)
細胞内の位置Nucleus, nucleolus  P29375
ポリマー鎖数2
分子量合計92210.8
構造登録者
Kiefer, J.R.,Liang, J.,Vinogradova, M. (登録日: 2017-03-23, 公開日: 2017-05-10, 最終更新日: 2017-06-14)
主引用文献
Liang, J.,Labadie, S.,Zhang, B.,Ortwine, D.F.,Patel, S.,Vinogradova, M.,Kiefer, J.R.,Mauer, T.,Gehling, V.S.,Harmange, J.C.,Cummings, R.,Lai, T.,Liao, J.,Zheng, X.,Liu, Y.,Gustafson, A.,Van der Porten, E.,Mao, W.,Liederer, B.M.,Deshmukh, G.,An, L.,Ran, Y.,Classon, M.,Trojer, P.,Dragovich, P.S.,Murray, L.
From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27:2974-2981, 2017
PubMed: 28512031 (主引用文献が同じPDBエントリー)
DOI: 10.1016/j.bmcl.2017.05.016
MImport into Mendeley
実験手法
X-RAY DIFFRACTION (3 Å)
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構造検証レポート

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.24870.4%9.0%2.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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