2XNI

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

Summary for 2XNI

• Entry DOI: 10.2210/pdb2xni/pdb
• Related: 2XCF 2XCN
• Descriptor: 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)
• Functional Keywords: hydrolase-hydrolase regulator complex, serine protease, hydrolase/hydrolase regulator
• Biological source: HEPATITIS C VIRUS; More
• Total number of polymer chains: 4
• Total formula weight: 47660.99

Authors

Li, X.,Zhang, Y.-K.,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. (deposition date: 2010-08-02, release date: 2011-08-17, Last modification date: 2012-09-26)

• Primary citation: 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; DOI: 10.1016/J.BMCL.2010.08.022

Experimental method

X-RAY DIFFRACTION (3.3 Å)