Atomistry » Zinc » PDB 3sud-3t5z » 3sud
Atomistry »
  Zinc »
    PDB 3sud-3t5z »
      3sud »

Zinc in PDB 3sud: Crystal Structure of NS3/4A Protease in Complex with Mk-5172

Protein crystallography data

The structure of Crystal Structure of NS3/4A Protease in Complex with Mk-5172, PDB code: 3sud was solved by C.A.Schiffer, K.P.Romano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.48 / 1.96
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.133, 102.698, 73.289, 90.00, 112.54, 90.00
R / Rfree (%) 18.4 / 23.7

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of NS3/4A Protease in Complex with Mk-5172 (pdb code 3sud). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of NS3/4A Protease in Complex with Mk-5172, PDB code: 3sud:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 3sud

Go back to Zinc Binding Sites List in 3sud
Zinc binding site 1 out of 4 in the Crystal Structure of NS3/4A Protease in Complex with Mk-5172


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 NS3/4A Protease in Complex with Mk-5172 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1203

b:18.4
occ:1.00
SG A:CYS1097 1.7 26.4 1.0
SG A:CYS1145 2.2 19.8 1.0
SG A:CYS1099 2.8 40.7 1.0
CB A:CYS1099 2.9 35.3 1.0
CB A:CYS1145 2.9 21.1 1.0
CB A:CYS1097 3.2 25.7 1.0
N A:CYS1099 3.5 33.0 1.0
ND1 A:HIS1149 3.6 27.3 1.0
CA A:CYS1097 3.7 25.7 1.0
CA A:CYS1099 3.8 34.5 1.0
N A:THR1098 4.0 28.1 1.0
CB A:HIS1149 4.1 22.9 1.0
CG A:HIS1149 4.2 24.9 1.0
C A:CYS1097 4.3 26.7 1.0
CA A:CYS1145 4.4 21.3 1.0
CB A:ALA1147 4.6 23.7 1.0
CE1 A:HIS1149 4.6 28.2 1.0
N A:GLY1100 4.7 33.4 1.0
C A:THR1098 4.7 31.7 1.0
C A:CYS1099 4.7 33.9 1.0
CD A:PRO1146 4.9 25.1 1.0
N A:ALA1147 5.0 23.0 1.0
CA A:THR1098 5.0 29.8 1.0
C A:CYS1145 5.0 22.2 1.0

Zinc binding site 2 out of 4 in 3sud

Go back to Zinc Binding Sites List in 3sud
Zinc binding site 2 out of 4 in the Crystal Structure of NS3/4A Protease in Complex with Mk-5172


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 NS3/4A Protease in Complex with Mk-5172 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1202

b:20.6
occ:1.00
SG B:CYS1145 2.2 19.3 1.0
SG B:CYS1099 2.2 33.6 1.0
SG B:CYS1097 2.3 25.8 1.0
CB B:CYS1145 2.9 21.6 1.0
CB B:CYS1099 3.2 32.9 1.0
CB B:CYS1097 3.5 24.6 1.0
N B:CYS1099 3.7 32.6 1.0
CA B:CYS1097 3.9 24.2 1.0
CA B:CYS1099 4.0 33.0 1.0
N B:THR1098 4.1 31.1 1.0
CB B:HIS1149 4.3 27.5 1.0
ND1 B:HIS1149 4.3 31.9 1.0
CA B:CYS1145 4.3 22.0 1.0
C B:CYS1097 4.4 24.4 1.0
CB B:ALA1147 4.5 29.2 1.0
CD B:PRO1146 4.6 24.6 1.0
CG B:HIS1149 4.6 29.4 1.0
C B:CYS1099 4.7 33.3 1.0
N B:GLY1100 4.8 33.0 1.0
N B:ALA1147 4.8 27.4 1.0
C B:THR1098 4.8 32.5 1.0
C B:CYS1145 4.9 22.6 1.0
CB B:SER1101 4.9 32.7 1.0
N B:PRO1146 5.0 23.9 1.0

Zinc binding site 3 out of 4 in 3sud

Go back to Zinc Binding Sites List in 3sud
Zinc binding site 3 out of 4 in the Crystal Structure of NS3/4A Protease in Complex with Mk-5172


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of NS3/4A Protease in Complex with Mk-5172 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn1202

b:26.1
occ:1.00
SG C:CYS1097 2.1 33.4 1.0
SG C:CYS1145 2.3 27.2 1.0
SG C:CYS1099 3.0 53.1 1.0
CB C:CYS1099 3.0 48.1 1.0
CB C:CYS1145 3.1 27.6 1.0
CB C:CYS1097 3.2 32.7 1.0
N C:CYS1099 3.7 42.0 1.0
CA C:CYS1097 3.7 33.1 1.0
CA C:CYS1099 4.0 45.8 1.0
N C:THR1098 4.1 35.0 1.0
C C:CYS1097 4.2 34.2 1.0
ND1 C:HIS1149 4.2 28.9 1.0
CB C:HIS1149 4.4 27.0 1.0
N C:GLY1100 4.6 45.3 1.0
CA C:CYS1145 4.6 27.0 1.0
CB C:ALA1147 4.6 28.8 1.0
CG C:HIS1149 4.6 28.1 1.0
C C:CYS1099 4.8 46.2 1.0
CB C:SER1101 4.8 42.2 1.0
C C:THR1098 4.8 39.1 1.0
N C:SER1101 4.9 43.3 1.0
CD C:PRO1146 4.9 28.9 1.0

Zinc binding site 4 out of 4 in 3sud

Go back to Zinc Binding Sites List in 3sud
Zinc binding site 4 out of 4 in the Crystal Structure of NS3/4A Protease in Complex with Mk-5172


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of NS3/4A Protease in Complex with Mk-5172 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn1202

b:21.8
occ:1.00
SG D:CYS1145 2.0 23.6 1.0
SG D:CYS1099 2.3 30.5 1.0
ND1 D:HIS1149 2.3 26.3 1.0
SG D:CYS1097 2.3 28.8 1.0
CG D:HIS1149 3.2 25.7 1.0
CB D:CYS1145 3.2 23.2 1.0
CB D:HIS1149 3.3 24.5 1.0
CE1 D:HIS1149 3.4 26.8 1.0
CB D:CYS1097 3.4 29.4 1.0
CB D:CYS1099 3.5 32.5 1.0
CA D:CYS1097 3.8 30.5 1.0
N D:CYS1099 3.9 34.4 1.0
N D:THR1098 4.0 33.0 1.0
CB D:ALA1147 4.1 25.2 1.0
CA D:CYS1099 4.3 33.9 1.0
O D:HOH1319 4.4 29.8 1.0
C D:CYS1097 4.4 32.2 1.0
CD2 D:HIS1149 4.4 26.1 1.0
NE2 D:HIS1149 4.4 27.4 1.0
N D:HIS1149 4.5 23.4 1.0
CA D:HIS1149 4.5 23.6 1.0
CA D:CYS1145 4.6 22.5 1.0
N D:ALA1147 4.9 24.4 1.0
C D:THR1098 4.9 35.1 1.0

Reference:

K.P.Romano, A.Ali, C.Aydin, D.Soumana, A.Ozen, L.M.Deveau, C.Silver, H.Cao, A.Newton, C.J.Petropoulos, W.Huang, C.A.Schiffer. The Molecular Basis of Drug Resistance Against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog. V. 8 02832 2012.
ISSN: ISSN 1553-7366
PubMed: 22910833
DOI: 10.1371/JOURNAL.PPAT.1002832
Page generated: Wed Dec 16 04:50:56 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy