Zinc in PDB 4nwk: Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-605339 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-N-((1R, 2S)-1-((Cyclopropylsulfonyl)Carba Moyl)-2-Vinylcyclopropyl)-4-((6- Methoxy-1-Isoquinolinyl)Ox Y)-L-Prolinamide

The structure of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-605339 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-N-((1R, 2S)-1-((Cyclopropylsulfonyl)Carba Moyl)-2-Vinylcyclopropyl)-4-((6- Methoxy-1-Isoquinolinyl)Ox Y)-L-Prolinamide, PDB code: 4nwk was solved by J.K.Muckelbauer, H.E.Klei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.14 / 1.62
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.197, 103.852, 45.298, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 21.3

The binding sites of Zinc atom in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-605339 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-N-((1R, 2S)-1-((Cyclopropylsulfonyl)Carba Moyl)-2-Vinylcyclopropyl)-4-((6- Methoxy-1-Isoquinolinyl)Ox Y)-L-Prolinamide (pdb code 4nwk). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-605339 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-N-((1R, 2S)-1-((Cyclopropylsulfonyl)Carba Moyl)-2-Vinylcyclopropyl)-4-((6- Methoxy-1-Isoquinolinyl)Ox Y)-L-Prolinamide, PDB code: 4nwk:

Zinc binding site 1 out of 1 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-605339 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-N-((1R, 2S)-1-((Cyclopropylsulfonyl)Carba Moyl)-2-Vinylcyclopropyl)-4-((6- Methoxy-1-Isoquinolinyl)Ox Y)-L-Prolinamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-605339 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-N-((1R, 2S)-1-((Cyclopropylsulfonyl)Carba Moyl)-2-Vinylcyclopropyl)-4-((6- Methoxy-1-Isoquinolinyl)Ox Y)-L-Prolinamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn302 b:0.1 occ:1.00 SG A:CYS99 2.2 39.5 1.0 SG A:CYS97 2.3 21.3 1.0 SG A:CYS145 2.4 14.8 1.0 CB A:CYS99 2.8 27.2 1.0 CD2 A:HIS149 3.1 21.8 1.0 CB A:CYS97 3.2 20.9 1.0 CB A:CYS145 3.3 14.6 1.0 N A:CYS99 3.4 26.1 1.0 CB A:HIS149 3.6 16.4 1.0 CG A:HIS149 3.6 20.0 1.0 CA A:CYS99 3.7 26.5 1.0 CA A:CYS97 3.7 19.7 1.0 N A:THR98 3.8 22.8 1.0 O A:HOH576 4.0 29.9 1.0 C A:CYS97 4.1 21.4 1.0 NE2 A:HIS149 4.3 21.4 1.0 C A:THR98 4.5 25.5 1.0 CB A:ALA147 4.6 17.6 1.0 CA A:CYS145 4.7 14.5 1.0 C A:CYS99 4.8 24.9 1.0 CA A:THR98 4.8 24.9 1.0 CA A:HIS149 4.8 13.9 1.0 ND1 A:HIS149 4.9 22.0 1.0 N A:GLY100 4.9 25.0 1.0 N A:HIS149 4.9 13.9 1.0

P.M.Scola, A.X.Wang, A.C.Good, L.Q.Sun, K.D.Combrink, J.A.Campbell, J.Chen, Y.Tu, N.Sin, B.L.Venables, S.Y.Sit, Y.Chen, A.Cocuzza, D.M.Bilder, S.D'andrea, B.Zheng, P.Hewawasam, M.Ding, J.Thuring, J.Li, D.Hernandez, F.Yu, P.Falk, G.Zhai, A.K.Sheaffer, C.Chen, M.S.Lee, D.Barry, J.O.Knipe, W.Li, Y.H.Han, S.Jenkins, C.Gesenberg, Q.Gao, M.W.Sinz, K.S.Santone, T.Zvyaga, R.Rajamani, H.E.Klei, R.J.Colonno, D.M.Grasela, E.Hughes, C.Chien, S.Adams, P.C.Levesque, D.Li, J.Zhu, N.A.Meanwell, F.Mcphee. Discovery and Early Clinical Evaluation of Bms-605339, A Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor For the Treatment of Hepatitis C Virus Infection. J.Med.Chem. V. 57 1708 2014.
ISSN: ISSN 0022-2623
PubMed: 24555570
DOI: 10.1021/JM401840S