Atomistry » Zinc » PDB 4tph-4u4t » 4u01
Atomistry »
  Zinc »
    PDB 4tph-4u4t »
      4u01 »

Zinc in PDB 4u01: Hcv NS3/4A Serine Protease in Complex with 6570

Protein crystallography data

The structure of Hcv NS3/4A Serine Protease in Complex with 6570, PDB code: 4u01 was solved by C.C.Parsy, F.-R.Alexandre, G.Brandt, C.Caillet, D.Chaves, M.Derock, D.Gloux, Y.Griffon, L.B.Lallos, F.Leroy, M.Liuzzi, A.-G.Loi, B.Mayes, L.Moulat, A.Moussa, M.Chiara, V.Roques, E.Rosinovsky, M.Seifer, A.Stewart, J.Wang, D.Standring, D.Surleraux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.23 / 2.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 150.034, 174.363, 133.010, 90.00, 90.00, 90.00
R / Rfree (%) 23.3 / 29

Other elements in 4u01:

The structure of Hcv NS3/4A Serine Protease in Complex with 6570 also contains other interesting chemical elements:

Fluorine (F) 9 atoms
Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Hcv NS3/4A Serine Protease in Complex with 6570 (pdb code 4u01). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 9 binding sites of Zinc where determined in the Hcv NS3/4A Serine Protease in Complex with 6570, PDB code: 4u01:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Zinc binding site 1 out of 9 in 4u01

Go back to Zinc Binding Sites List in 4u01
Zinc binding site 1 out of 9 in the Hcv NS3/4A Serine Protease in Complex with 6570


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Hcv NS3/4A Serine Protease in Complex with 6570 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn302

b:89.7
occ:1.00
 SG A:CYS145 2.2 56.4 1.0
SG A:CYS97 2.2 66.9 1.0
SG A:CYS99 2.8 83.4 1.0
CB A:CYS145 3.2 68.3 1.0
CB A:CYS97 3.3 66.8 1.0
OG A:SER147 3.4 83.6 1.0
CB A:CYS99 3.6 88.1 1.0
CA A:CYS97 3.7 68.1 1.0
N A:CYS99 3.8 84.0 1.0
N A:THR98 4.0 76.5 1.0
CB A:HIS149 4.1 70.8 1.0
CA A:CYS99 4.3 88.4 1.0
C A:CYS97 4.3 72.2 1.0
CG A:HIS149 4.5 74.3 1.0
CB A:SER147 4.6 84.7 1.0
CA A:CYS145 4.7 67.5 1.0
CD2 A:HIS149 4.8 76.4 1.0
C A:THR98 4.9 84.8 1.0
N A:CYS97 4.9 64.2 1.0
N A:SER147 5.0 80.5 1.0
N A:GLY100 5.0 85.4 1.0

Zinc binding site 2 out of 9 in 4u01

Go back to Zinc Binding Sites List in 4u01
Zinc binding site 2 out of 9 in the Hcv NS3/4A Serine Protease in Complex with 6570


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Hcv NS3/4A Serine Protease in Complex with 6570 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn302

b:0.7
occ:1.00
 SG B:CYS97 2.4 1.0 1.0
SG B:CYS99 2.9 0.7 1.0
CB B:CYS97 3.3 0.9 1.0
N B:CYS99 3.3 0.1 1.0
SG B:CYS145 3.3 0.4 1.0
CB B:CYS99 3.3 0.2 1.0
CA B:CYS97 3.4 0.1 1.0
N B:THR98 3.4 0.5 1.0
C B:CYS97 3.8 0.5 1.0
OG B:SER147 3.8 0.1 1.0
CA B:CYS99 3.9 0.3 1.0
C B:THR98 4.3 0.6 1.0
CB B:CYS145 4.3 0.5 1.0
CB B:HIS149 4.4 0.1 1.0
CA B:THR98 4.4 0.3 1.0
N B:GLY100 4.7 0.5 1.0
N B:CYS97 4.7 0.4 1.0
ND1 B:HIS149 4.8 0.7 1.0
C B:CYS99 4.8 0.8 1.0
CG B:HIS149 4.8 0.4 1.0
O B:CYS97 4.9 0.9 1.0

Zinc binding site 3 out of 9 in 4u01

Go back to Zinc Binding Sites List in 4u01
Zinc binding site 3 out of 9 in the Hcv NS3/4A Serine Protease in Complex with 6570


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Hcv NS3/4A Serine Protease in Complex with 6570 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn302

b:0.3
occ:1.00
 SG C:CYS99 1.8 0.3 1.0
SG C:CYS145 2.2 0.3 1.0
SG C:CYS97 2.3 0.8 1.0
CB C:CYS145 3.0 0.3 1.0
CB C:CYS99 3.2 0.2 1.0
CB C:CYS97 3.2 0.7 1.0
N C:CYS99 3.8 0.8 1.0
CA C:CYS97 3.9 0.3 1.0
CA C:CYS99 4.0 0.1 1.0
OG C:SER147 4.2 0.1 1.0
C C:CYS97 4.3 0.6 1.0
N C:THR98 4.4 0.7 1.0
N C:GLY100 4.5 0.4 1.0
CA C:CYS145 4.5 0.3 1.0
CB C:SER101 4.5 1.0 1.0
CB C:HIS149 4.6 0.7 1.0
C C:CYS99 4.7 0.4 1.0
N C:SER101 4.8 0.2 1.0
CD C:PRO146 4.8 0.8 1.0
C C:THR98 4.9 0.5 1.0
C C:CYS145 5.0 0.4 1.0

Zinc binding site 4 out of 9 in 4u01

Go back to Zinc Binding Sites List in 4u01
Zinc binding site 4 out of 9 in the Hcv NS3/4A Serine Protease in Complex with 6570


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Hcv NS3/4A Serine Protease in Complex with 6570 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn302

b:87.4
occ:1.00
 SG D:CYS97 2.3 93.7 1.0
SG D:CYS145 2.5 86.2 1.0
SG D:CYS99 2.9 0.7 1.0
CB D:CYS97 3.2 85.1 1.0
OG D:SER147 3.5 99.7 1.0
CB D:CYS99 3.6 0.1 1.0
CB D:CYS145 3.7 85.1 1.0
CA D:CYS97 3.7 87.5 1.0
N D:CYS99 3.9 1.0 1.0
N D:THR98 4.0 99.1 1.0
C D:CYS97 4.3 92.8 1.0
CB D:SER147 4.3 0.3 1.0
CB D:HIS149 4.3 82.5 1.0
CA D:CYS99 4.4 0.7 1.0
CG D:HIS149 4.7 88.6 1.0
ND1 D:HIS149 4.7 93.1 1.0
N D:CYS97 5.0 82.8 1.0
C D:THR98 5.0 0.7 1.0

Zinc binding site 5 out of 9 in 4u01

Go back to Zinc Binding Sites List in 4u01
Zinc binding site 5 out of 9 in the Hcv NS3/4A Serine Protease in Complex with 6570


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Hcv NS3/4A Serine Protease in Complex with 6570 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Zn302

b:0.9
occ:1.00
 SG E:CYS97 2.0 0.5 1.0
SG E:CYS145 2.5 0.6 1.0
CB E:CYS97 2.9 0.1 1.0
SG E:CYS99 3.2 0.9 1.0
CA E:CYS97 3.4 0.8 1.0
CB E:CYS145 3.5 0.1 1.0
OG E:SER147 3.6 0.4 1.0
CB E:CYS99 3.8 0.9 1.0
CB E:HIS149 4.0 0.8 1.0
N E:CYS99 4.0 0.6 1.0
N E:THR98 4.1 0.1 1.0
C E:CYS97 4.1 0.1 1.0
CG E:HIS149 4.5 0.7 1.0
ND1 E:HIS149 4.5 0.6 1.0
CA E:CYS99 4.5 0.8 1.0
CB E:SER147 4.7 0.3 1.0
N E:CYS97 4.7 0.4 1.0
CA E:CYS145 4.9 0.8 1.0

Zinc binding site 6 out of 9 in 4u01

Go back to Zinc Binding Sites List in 4u01
Zinc binding site 6 out of 9 in the Hcv NS3/4A Serine Protease in Complex with 6570


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Hcv NS3/4A Serine Protease in Complex with 6570 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Zn302

b:93.4
occ:1.00
 SG F:CYS97 1.9 76.1 1.0
SG F:CYS145 2.1 75.1 1.0
SG F:CYS99 2.9 91.5 1.0
CB F:CYS97 3.0 72.3 1.0
CB F:CYS145 3.3 72.3 1.0
CA F:CYS97 3.6 76.0 1.0
OG F:SER147 3.8 90.2 1.0
CB F:CYS99 3.8 94.1 1.0
N F:CYS99 3.8 91.0 1.0
N F:THR98 4.0 86.1 1.0
C F:CYS97 4.2 80.9 1.0
CA F:CYS99 4.3 94.2 1.0
CB F:HIS149 4.3 75.1 1.0
N F:GLY100 4.5 86.5 1.0
CA F:CYS145 4.7 70.7 1.0
CG F:HIS149 4.8 81.2 1.0
C F:CYS99 4.8 91.9 1.0
ND1 F:HIS149 4.9 84.8 1.0
C F:THR98 4.9 93.8 1.0
N F:CYS97 5.0 73.2 1.0
CB F:SER147 5.0 91.8 1.0

Zinc binding site 7 out of 9 in 4u01

Go back to Zinc Binding Sites List in 4u01
Zinc binding site 7 out of 9 in the Hcv NS3/4A Serine Protease in Complex with 6570


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 7 of Hcv NS3/4A Serine Protease in Complex with 6570 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Zn302

b:0.6
occ:1.00
 SG G:CYS97 1.6 0.4 1.0
CB G:CYS97 2.8 0.9 1.0
SG G:CYS99 3.1 0.8 1.0
SG G:CYS145 3.1 0.3 1.0
CA G:CYS97 3.3 0.2 1.0
N G:THR98 3.5 0.9 1.0
C G:CYS97 3.8 0.9 1.0
N G:CYS99 3.8 0.5 1.0
CB G:CYS145 3.9 0.5 1.0
CB G:CYS99 4.0 0.7 1.0
OG G:SER147 4.0 0.1 1.0
CB G:HIS149 4.2 0.9 1.0
CA G:CYS99 4.5 0.3 1.0
N G:CYS97 4.6 0.9 1.0
CA G:THR98 4.6 0.6 1.0
C G:THR98 4.7 0.7 1.0
N G:GLY100 4.8 0.5 1.0
CG G:HIS149 4.8 0.6 1.0
ND1 G:HIS149 4.8 0.8 1.0
O G:CYS97 4.9 0.3 1.0

Zinc binding site 8 out of 9 in 4u01

Go back to Zinc Binding Sites List in 4u01
Zinc binding site 8 out of 9 in the Hcv NS3/4A Serine Protease in Complex with 6570


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 8 of Hcv NS3/4A Serine Protease in Complex with 6570 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Zn302

b:0.2
occ:1.00
 SG H:CYS97 1.9 99.8 1.0
SG H:CYS99 2.6 0.3 1.0
SG H:CYS145 3.3 91.0 1.0
CB H:CYS97 3.3 95.2 1.0
CB H:CYS99 3.4 0.0 1.0
N H:CYS99 3.5 0.5 1.0
CA H:CYS97 3.7 98.2 1.0
N H:THR98 3.7 0.4 1.0
C H:CYS97 4.0 0.2 1.0
CB H:CYS145 4.0 92.6 1.0
CA H:CYS99 4.0 0.9 1.0
OG H:SER147 4.2 0.1 1.0
C H:THR98 4.4 0.0 1.0
N H:GLY100 4.4 0.2 1.0
CA H:THR98 4.6 0.5 1.0
CB H:HIS149 4.7 95.0 1.0
C H:CYS99 4.8 0.2 1.0
O H:CYS97 4.8 0.7 1.0

Zinc binding site 9 out of 9 in 4u01

Go back to Zinc Binding Sites List in 4u01
Zinc binding site 9 out of 9 in the Hcv NS3/4A Serine Protease in Complex with 6570


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 9 of Hcv NS3/4A Serine Protease in Complex with 6570 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Zn302

b:1.0
occ:1.00
 SG J:CYS97 2.0 0.1 1.0
SG J:CYS99 2.1 0.7 1.0
CB J:CYS145 3.0 0.9 1.0
CB J:SER101 3.1 0.6 1.0
N J:SER101 3.2 0.7 1.0
SG J:CYS145 3.3 0.4 1.0
N J:GLY100 3.6 1.0 1.0
CB J:CYS99 3.6 0.4 1.0
CA J:SER101 3.7 0.1 1.0
CB J:CYS97 3.7 0.7 1.0
CA J:CYS99 4.2 1.0 1.0
C J:CYS99 4.2 0.2 1.0
N J:CYS99 4.2 0.8 1.0
C J:GLY100 4.2 0.5 1.0
OG J:SER101 4.4 0.3 1.0
CA J:GLY100 4.4 0.0 1.0
CA J:CYS145 4.5 0.3 1.0
CD J:PRO146 4.5 0.8 1.0
O J:SER101 4.5 0.0 1.0
C J:SER101 4.6 0.1 1.0
CA J:CYS97 4.8 0.1 1.0
CG1 J:VAL151 5.0 0.2 1.0

Reference:

C.C.Parsy, F.R.Alexandre, V.Bidau, F.Bonnaterre, G.Brandt, C.Caillet, S.Cappelle, D.Chaves, T.Convard, M.Derock, D.Gloux, Y.Griffon, L.B.Lallos, F.Leroy, M.Liuzzi, A.G.Loi, L.Moulat, M.Chiara, H.Rahali, V.Roques, E.Rosinovsky, S.Savin, M.Seifer, D.Standring, D.Surleraux. Discovery and Structural Diversity of the Hepatitis C Virus NS3/4A Serine Protease Inhibitor Series Leading to Clinical Candidate IDX320. Bioorg.Med.Chem.Lett. V. 25 5427 2015.
ISSN: ESSN 1464-3405
PubMed: 26410074
DOI: 10.1016/J.BMCL.2015.09.009
Page generated: Sun Oct 27 08:40:37 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy