2XNI

Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates

2XNI の概要

関連するPDBエントリー2XCF 2XCN
分子名称NS3 PROTEASE, NS4A COFACTOR, (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-), ... (6 entities in total)
機能のキーワードhydrolase-hydrolase regulator complex, serine protease, hydrolase/hydrolase regulator
由来する生物種HEPATITIS C VIRUS
ポリマー鎖数4
分子量合計47660.99
構造登録者
主引用文献
Li, X.,Zhang, Y.,Liu, Y.,Ding, C.Z.,Zhou, Y.,Li, Q.,Plattner, J.J.,Baker, S.J.,Zhang, S.,Kazmierski, W.M.,Wright, L.L.,Smith, G.K.,Grimes, R.M.,Crosby, R.M.,Creech, K.L.,Carballo, L.H.,Slater, M.J.,Jarvest, R.L.,Thommes, P.,Hubbard, J.A.,Convery, M.A.,Nassau, P.M.,Mcdowell, W.,Skarzynski, T.J.,Qian, X.,Fan, D.,Liao, L.,Ni, Z.-J.,Pennicott, L.E.,Zou, W.,Wright, J.
Novel Macrocyclic Hcv Ns3 Protease Inhibitors Derived from Alpha-Amino Cyclic Boronates.
Bioorg.Med.Chem.Lett., 20:5695-, 2010
PubMed: 20801653 (主引用文献が同じPDBエントリー)
DOI: 10.1016/J.BMCL.2010.08.022
MImport into Mendeley
実験手法
X-RAY DIFFRACTION (3.3 Å)
NMR情報
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構造検証レポート

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.24850.6%7.3%0MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
検証レポート(詳細版)をダウンロード

他の静止画像(非対称単位)

Molmil generated image of 2xni
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