Chlorine in PDB 4nwl: Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-650032 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-4-((7- Chloro-4-Methoxy-1-Isoquinolinyl)O Xy)-N-((1R,2S)-1- ((Cyclopropylsulfonyl)Carbamoyl)-2-Vinylc Yclopropyl)-L-Prolinamide

The structure of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-650032 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-4-((7- Chloro-4-Methoxy-1-Isoquinolinyl)O Xy)-N-((1R,2S)-1- ((Cyclopropylsulfonyl)Carbamoyl)-2-Vinylc Yclopropyl)-L-Prolinamide, PDB code: 4nwl 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)	36.35 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.412, 67.761, 61.307, 90.00, 108.46, 90.00
R / Rfree (%)	24.6 / 28.9

The structure of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-650032 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-4-((7- Chloro-4-Methoxy-1-Isoquinolinyl)O Xy)-N-((1R,2S)-1- ((Cyclopropylsulfonyl)Carbamoyl)-2-Vinylc Yclopropyl)-L-Prolinamide also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-650032 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-4-((7- Chloro-4-Methoxy-1-Isoquinolinyl)O Xy)-N-((1R,2S)-1- ((Cyclopropylsulfonyl)Carbamoyl)-2-Vinylc Yclopropyl)-L-Prolinamide (pdb code 4nwl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-650032 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-4-((7- Chloro-4-Methoxy-1-Isoquinolinyl)O Xy)-N-((1R,2S)-1- ((Cyclopropylsulfonyl)Carbamoyl)-2-Vinylc Yclopropyl)-L-Prolinamide, PDB code: 4nwl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-650032 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-4-((7- Chloro-4-Methoxy-1-Isoquinolinyl)O Xy)-N-((1R,2S)-1- ((Cyclopropylsulfonyl)Carbamoyl)-2-Vinylc Yclopropyl)-L-Prolinamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-650032 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-4-((7- Chloro-4-Methoxy-1-Isoquinolinyl)O Xy)-N-((1R,2S)-1- ((Cyclopropylsulfonyl)Carbamoyl)-2-Vinylc Yclopropyl)-L-Prolinamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:10.0 occ:1.00 CL1 A:2R9301 0.0 10.0 1.0 C32 A:2R9301 1.7 7.4 1.0 C33 A:2R9301 2.6 6.7 1.0 C31 A:2R9301 2.8 7.2 1.0 NE A:ARG155 3.3 16.8 1.0 OD2 A:ASP168 3.4 28.1 1.0 NH2 A:ARG155 3.6 17.4 1.0 CZ A:ARG155 3.6 20.6 1.0 C46 A:2R9301 3.6 8.4 1.0 C15 A:2R9301 4.0 6.9 1.0 CG A:ASP168 4.0 22.1 1.0 C30 A:2R9301 4.1 7.1 1.0 CD A:ARG155 4.1 17.4 1.0 CB A:ALA156 4.3 15.5 1.0 O A:HOH436 4.4 23.2 1.0 C14 A:2R9301 4.6 7.2 1.0 CG A:ARG155 4.6 17.5 1.0 NH1 A:ARG155 4.6 17.4 1.0 OD1 A:ASP168 4.6 25.6 1.0 CB A:ASP168 4.8 19.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-650032 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-4-((7- Chloro-4-Methoxy-1-Isoquinolinyl)O Xy)-N-((1R,2S)-1- ((Cyclopropylsulfonyl)Carbamoyl)-2-Vinylc Yclopropyl)-L-Prolinamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Bms-650032 Aka N-(Tert-Butoxycarbonyl)-3-Me Thyl-L-Valyl-(4R)-4-((7- Chloro-4-Methoxy-1-Isoquinolinyl)O Xy)-N-((1R,2S)-1- ((Cyclopropylsulfonyl)Carbamoyl)-2-Vinylc Yclopropyl)-L-Prolinamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:10.0 occ:1.00 CL1 B:2R9301 0.0 10.0 1.0 C32 B:2R9301 1.7 7.4 1.0 C33 B:2R9301 2.5 6.7 1.0 C31 B:2R9301 2.8 7.2 1.0 OD2 B:ASP168 3.3 22.7 1.0 NE B:ARG155 3.3 14.2 1.0 C46 B:2R9301 3.8 8.4 1.0 CZ B:ARG155 3.8 18.9 1.0 NH2 B:ARG155 3.9 16.0 1.0 C15 B:2R9301 3.9 6.9 1.0 CD B:ARG155 4.0 15.6 1.0 CG B:ASP168 4.1 24.1 1.0 C30 B:2R9301 4.1 7.1 1.0 CB B:ALA156 4.3 15.5 1.0 CG B:ARG155 4.4 16.3 1.0 C14 B:2R9301 4.5 7.2 1.0 OD1 B:ASP168 4.7 29.3 1.0 NH1 B:ARG155 4.8 17.9 1.0 CB B:ASP168 4.8 18.6 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