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Zinc 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

Protein crystallography data

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

Other elements in 4nwl:

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:

Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4nwl

Go back to Zinc Binding Sites List in 4nwl
Zinc 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 Zinc with other atoms in the Zn 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:Zn302

b:26.7
occ:1.00
SG A:CYS99 2.3 43.9 1.0
SG A:CYS97 2.3 28.3 1.0
ND1 A:HIS149 2.4 26.8 1.0
SG A:CYS145 2.4 20.8 1.0
CB A:CYS99 3.1 40.3 1.0
CG A:HIS149 3.3 26.3 1.0
CB A:CYS97 3.3 29.3 1.0
CE1 A:HIS149 3.4 29.4 1.0
CB A:CYS145 3.4 18.3 1.0
CB A:HIS149 3.5 23.6 1.0
N A:CYS99 3.8 38.7 1.0
CA A:CYS97 3.8 30.8 1.0
O A:HOH447 3.9 23.2 1.0
CA A:CYS99 4.0 38.6 1.0
N A:THR98 4.1 34.7 1.0
C A:CYS97 4.4 32.7 1.0
CD2 A:HIS149 4.4 27.5 1.0
NE2 A:HIS149 4.5 29.1 1.0
CB A:ALA147 4.6 21.7 1.0
OG A:SER101 4.7 34.2 1.0
CA A:HIS149 4.7 21.4 1.0
N A:HIS149 4.8 21.4 1.0
CA A:CYS145 4.8 21.0 1.0
C A:THR98 4.8 37.4 1.0

Zinc binding site 2 out of 2 in 4nwl

Go back to Zinc Binding Sites List in 4nwl
Zinc 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 Zinc with other atoms in the Zn 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:Zn302

b:25.6
occ:1.00
ND1 B:HIS149 2.3 26.5 1.0
SG B:CYS97 2.3 26.4 1.0
SG B:CYS145 2.4 22.7 1.0
SG B:CYS99 2.4 46.5 1.0
CB B:CYS99 3.2 42.5 1.0
CE1 B:HIS149 3.3 28.0 1.0
CG B:HIS149 3.3 26.8 1.0
CB B:CYS97 3.3 30.8 1.0
CB B:CYS145 3.4 18.7 1.0
CB B:HIS149 3.5 23.1 1.0
CA B:CYS97 3.8 32.2 1.0
N B:CYS99 4.0 41.5 1.0
N B:THR98 4.2 36.5 1.0
O B:HOH425 4.2 23.4 1.0
CA B:CYS99 4.2 40.7 1.0
NE2 B:HIS149 4.4 27.7 1.0
CD2 B:HIS149 4.4 26.5 1.0
CB B:ALA147 4.4 21.6 1.0
C B:CYS97 4.5 34.8 1.0
CA B:HIS149 4.7 21.2 1.0
N B:HIS149 4.8 20.2 1.0
CA B:CYS145 4.9 19.9 1.0
C B:THR98 5.0 40.7 1.0

Reference:

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
Page generated: Wed Dec 16 05:37:47 2020

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