Atomistry » Zinc » PDB 4w4u-4wki » 4wh8
Atomistry »
  Zinc »
    PDB 4w4u-4wki »
      4wh8 »

Zinc in PDB 4wh8: Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog.

Protein crystallography data

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog., PDB code: 4wh8 was solved by D.I.Soumana, A.Ali, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.87 / 2.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.412, 54.975, 59.859, 90.00, 90.09, 90.00
R / Rfree (%) 17.1 / 23.9

Other elements in 4wh8:

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog. also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog. (pdb code 4wh8). 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 Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog., PDB code: 4wh8:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4wh8

Go back to Zinc Binding Sites List in 4wh8
Zinc binding site 1 out of 2 in the Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog.


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 Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1204

b:0.5
occ:1.00
HB2 A:CYS1099 1.6 7.0 1.0
HG A:CYS1145 1.7 1.3 1.0
CB A:CYS1099 2.2 5.8 1.0
SG A:CYS1099 2.3 31.1 1.0
HD1 A:HIS1149 2.3 41.4 1.0
SG A:CYS1097 2.5 7.9 1.0
HG A:CYS1099 2.6 37.3 1.0
N A:CYS1099 2.9 14.2 1.0
HG A:CYS1097 2.9 9.5 1.0
SG A:CYS1145 2.9 1.1 1.0
HB3 A:CYS1099 3.0 7.0 1.0
CA A:CYS1099 3.1 10.6 1.0
ND1 A:HIS1149 3.2 34.5 1.0
H A:THR1098 3.3 14.8 1.0
HB2 A:HIS1149 3.4 21.2 1.0
HA A:CYS1097 3.7 10.9 1.0
HA A:CYS1099 3.8 12.7 1.0
N A:THR1098 3.8 12.3 1.0
CB A:CYS1097 3.9 3.4 1.0
HB3 A:CYS1145 3.9 12.3 1.0
HB2 A:CYS1145 3.9 12.3 1.0
CB A:CYS1145 3.9 10.2 1.0
HB3 A:ALA1147 4.0 3.7 1.0
CB A:HIS1149 4.0 17.7 1.0
HB3 A:HIS1149 4.0 21.2 1.0
CG A:HIS1149 4.0 36.4 1.0
C A:THR1098 4.1 8.6 1.0
HB2 A:CYS1097 4.1 4.1 1.0
C A:CYS1099 4.1 7.3 1.0
CA A:CYS1097 4.2 9.1 1.0
CE1 A:HIS1149 4.2 13.6 1.0
HE1 A:HIS1149 4.3 16.3 1.0
C A:CYS1097 4.4 15.0 1.0
N A:GLY1100 4.5 24.5 1.0
H A:SER1101 4.5 12.2 1.0
CA A:THR1098 4.6 18.3 1.0
HB3 A:CYS1097 4.6 4.1 1.0
HB3 A:SER1101 4.7 44.8 1.0
H A:ALA1147 4.8 12.5 1.0
CB A:ALA1147 4.8 3.1 1.0
HB2 A:ALA1147 4.8 3.7 1.0
HG1 A:THR1098 4.8 26.1 1.0
HD2 A:PRO1146 4.9 18.8 1.0
O A:CYS1099 4.9 28.3 1.0

Zinc binding site 2 out of 2 in 4wh8

Go back to Zinc Binding Sites List in 4wh8
Zinc binding site 2 out of 2 in the Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog.


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 Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1202

b:30.0
occ:1.00
HD1 B:HIS1149 1.3 32.7 1.0
SG B:CYS1099 2.2 25.1 1.0
HG B:CYS1099 2.3 30.2 1.0
ND1 B:HIS1149 2.3 27.3 1.0
SG B:CYS1097 2.3 7.1 1.0
SG B:CYS1145 2.5 22.4 1.0
HB2 B:HIS1149 2.6 16.3 1.0
HB2 B:CYS1099 2.9 2.7 1.0
CB B:CYS1099 3.2 2.2 1.0
CG B:HIS1149 3.2 31.6 1.0
H B:CYS1099 3.2 13.1 1.0
HA B:CYS1097 3.2 19.5 1.0
HB2 B:CYS1097 3.4 7.0 1.0
CB B:HIS1149 3.4 13.6 1.0
CE1 B:HIS1149 3.4 0.0 1.0
CB B:CYS1097 3.4 5.8 1.0
HB3 B:CYS1145 3.4 22.4 1.0
HB3 B:ALA1147 3.4 0.0 1.0
CB B:CYS1145 3.4 18.6 1.0
HB2 B:CYS1145 3.4 22.4 1.0
H B:THR1098 3.6 22.9 1.0
HE1 B:HIS1149 3.6 0.0 1.0
CA B:CYS1097 3.8 16.3 1.0
N B:CYS1099 3.9 10.9 1.0
HB3 B:HIS1149 3.9 16.3 1.0
HB3 B:CYS1099 3.9 2.7 1.0
H B:HIS1149 4.0 14.0 1.0
CA B:CYS1099 4.1 5.2 1.0
N B:THR1098 4.2 19.1 1.0
HB3 B:CYS1097 4.2 7.0 1.0
H B:ALA1147 4.2 18.9 1.0
CB B:ALA1147 4.3 0.0 1.0
CD2 B:HIS1149 4.4 17.6 1.0
HB2 B:ALA1147 4.5 0.0 1.0
NE2 B:HIS1149 4.5 0.0 1.0
C B:CYS1097 4.5 16.9 1.0
CA B:HIS1149 4.6 12.2 1.0
HA B:CYS1099 4.7 6.3 1.0
N B:HIS1149 4.7 11.7 1.0
CA B:CYS1145 4.8 13.5 1.0
HB1 B:ALA1147 4.8 0.0 1.0
HG22 B:VAL1151 4.9 2.8 1.0
HD2 B:PRO1146 4.9 21.4 1.0
C B:THR1098 5.0 15.6 1.0

Reference:

D.I.Soumana, A.Ali, C.A.Schiffer. Structural Analysis of Asunaprevir Resistance in Hcv NS3/4A Protease. Acs Chem.Biol. 2014.
ISSN: ESSN 1554-8937
PubMed: 25243902
DOI: 10.1021/CB5006118
Page generated: Wed Dec 16 05:50:59 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy