Atomistry » Chlorine » PDB 4ixu-4j7v » 4iz0
Atomistry »
  Chlorine »
    PDB 4ixu-4j7v »
      4iz0 »

Chlorine in PDB 4iz0: Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide

Enzymatic activity of Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide:
2.7.7.48;

Protein crystallography data

The structure of Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide, PDB code: 4iz0 was solved by R.Coulombe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.22
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 105.710, 107.850, 133.950, 90.00, 90.00, 90.00
R / Rfree (%) 25.3 / 27.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide (pdb code 4iz0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide, PDB code: 4iz0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4iz0

Go back to Chlorine Binding Sites List in 4iz0
Chlorine binding site 1 out of 6 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide


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 Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:50.0
occ:1.00
 CL7 A:2BI601 0.0 50.0 1.0
C2 A:2BI601 1.7 50.0 1.0
C3 A:2BI601 2.7 50.0 1.0
C1 A:2BI601 2.8 50.0 1.0
S7 A:2BI601 3.3 50.0 1.0
O9 A:2BI601 3.3 50.0 1.0
O8 A:2BI601 3.4 50.0 1.0
CD A:ARG501 3.6 40.6 1.0
CE A:MET423 3.9 32.0 1.0
CA A:ARG498 4.0 27.8 1.0
C4 A:2BI601 4.0 50.0 1.0
CB A:ARG501 4.0 33.1 1.0
C6 A:2BI601 4.1 50.0 1.0
N A:ARG498 4.2 26.2 1.0
O A:LEU497 4.3 25.5 1.0
C A:LEU497 4.4 26.6 1.0
CG A:ARG501 4.4 37.9 1.0
C5 A:2BI601 4.5 50.0 1.0
CB A:ARG498 4.7 28.5 1.0
NE A:ARG501 4.8 48.4 1.0
CB A:LEU497 4.8 26.3 1.0
N10 A:2BI601 4.9 50.0 1.0

Chlorine binding site 2 out of 6 in 4iz0

Go back to Chlorine Binding Sites List in 4iz0
Chlorine binding site 2 out of 6 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide


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 Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:50.0
occ:1.00
 CL8 A:2BI601 0.0 50.0 1.0
C4 A:2BI601 1.7 50.0 1.0
C3 A:2BI601 2.7 50.0 1.0
C5 A:2BI601 2.7 50.0 1.0
CL9 A:2BI601 3.2 50.0 1.0
CD1 A:LEU497 3.5 26.0 1.0
CG2 A:ILE482 3.8 35.8 1.0
C2 A:2BI601 4.0 50.0 1.0
C6 A:2BI601 4.0 50.0 1.0
CB A:LEU497 4.4 26.3 1.0
C1 A:2BI601 4.5 50.0 1.0
CG A:LEU497 4.6 27.3 1.0
O A:HOH703 4.9 23.0 1.0
CD2 A:LEU419 5.0 39.6 1.0

Chlorine binding site 3 out of 6 in 4iz0

Go back to Chlorine Binding Sites List in 4iz0
Chlorine binding site 3 out of 6 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:50.0
occ:1.00
 CL9 A:2BI601 0.0 50.0 1.0
C5 A:2BI601 1.7 50.0 1.0
C6 A:2BI601 2.7 50.0 1.0
C4 A:2BI601 2.7 50.0 1.0
O A:HOH702 3.2 30.9 1.0
CL8 A:2BI601 3.2 50.0 1.0
CD1 A:ILE482 3.6 36.4 1.0
CD2 A:LEU419 3.7 39.6 1.0
CD1 A:LEU419 3.9 38.0 1.0
CG1 A:ILE482 4.0 35.6 1.0
C1 A:2BI601 4.0 50.0 1.0
C3 A:2BI601 4.0 50.0 1.0
CG2 A:ILE482 4.2 35.8 1.0
CG A:LEU419 4.5 36.9 1.0
O A:HOH701 4.5 23.1 1.0
C2 A:2BI601 4.5 50.0 1.0
CB A:ILE482 4.8 35.5 1.0
CD1 A:TYR477 4.9 28.6 1.0

Chlorine binding site 4 out of 6 in 4iz0

Go back to Chlorine Binding Sites List in 4iz0
Chlorine binding site 4 out of 6 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:50.0
occ:1.00
 CL7 A:2BI602 0.0 50.0 1.0
C2 A:2BI602 1.7 50.0 1.0
O8 A:2BI602 2.7 50.0 1.0
C3 A:2BI602 2.7 50.0 1.0
C1 A:2BI602 2.8 50.0 1.0
CE1 A:PHE193 3.3 28.5 1.0
S7 A:2BI602 3.3 50.0 1.0
SG A:CYS366 3.4 45.3 1.0
ND2 A:ASN316 3.5 30.5 1.0
CB A:ASN316 3.7 26.6 1.0
CZ A:PHE193 3.9 29.1 1.0
CG A:ASN316 4.0 27.3 1.0
C4 A:2BI602 4.0 50.0 1.0
C6 A:2BI602 4.1 50.0 1.0
N10 A:2BI602 4.2 50.0 1.0
CD1 A:PHE193 4.2 28.3 1.0
CE1 A:TYR448 4.2 49.5 1.0
CB A:CYS366 4.3 41.1 1.0
CD1 A:TYR448 4.3 46.2 1.0
O9 A:2BI602 4.5 50.0 1.0
C5 A:2BI602 4.5 50.0 1.0

Chlorine binding site 5 out of 6 in 4iz0

Go back to Chlorine Binding Sites List in 4iz0
Chlorine binding site 5 out of 6 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:50.0
occ:1.00
 CL8 A:2BI602 0.0 50.0 1.0
C4 A:2BI602 1.7 50.0 1.0
C3 A:2BI602 2.7 50.0 1.0
C5 A:2BI602 2.7 50.0 1.0
CD A:ARG200 3.0 27.4 1.0
CL9 A:2BI602 3.2 50.0 1.0
CD2 A:LEU384 3.4 38.6 1.0
NE A:ARG200 3.5 26.4 1.0
C2 A:2BI602 4.0 50.0 1.0
C6 A:2BI602 4.0 50.0 1.0
OH A:TYR448 4.1 54.5 1.0
CZ A:ARG200 4.2 27.5 1.0
CB A:CYS366 4.3 41.1 1.0
CG A:ARG200 4.4 26.9 1.0
NH1 A:ARG200 4.5 24.2 1.0
C1 A:2BI602 4.5 50.0 1.0
CG A:LEU384 4.7 37.2 1.0
CE1 A:TYR448 4.7 49.5 1.0
CB A:ARG200 4.8 27.5 1.0
SG A:CYS366 4.9 45.3 1.0
OG A:SER368 4.9 40.5 1.0
CZ A:TYR448 4.9 50.9 1.0

Chlorine binding site 6 out of 6 in 4iz0

Go back to Chlorine Binding Sites List in 4iz0
Chlorine binding site 6 out of 6 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Hcv NS5B Polymerase in Complex with 2,4,5- Trichloro-N-(5-Methyl-1,2-Oxazol-3-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:50.0
occ:1.00
 CL9 A:2BI602 0.0 50.0 1.0
C5 A:2BI602 1.7 50.0 1.0
C6 A:2BI602 2.7 50.0 1.0
C4 A:2BI602 2.7 50.0 1.0
CL8 A:2BI602 3.2 50.0 1.0
CE A:MET414 3.4 35.4 1.0
OH A:TYR415 3.4 30.3 1.0
CZ A:TYR415 3.8 29.5 1.0
C1 A:2BI602 4.0 50.0 1.0
CD2 A:LEU384 4.0 38.6 1.0
C3 A:2BI602 4.0 50.0 1.0
CB A:MET414 4.2 31.9 1.0
CE2 A:TYR415 4.3 27.6 1.0
OG A:SER368 4.4 40.5 1.0
CE1 A:TYR415 4.4 27.7 1.0
C2 A:2BI602 4.5 50.0 1.0
CG A:MET414 4.6 36.2 1.0
CG A:PRO197 4.8 35.1 1.0
SD A:MET414 4.8 41.3 1.0
C15 A:2BI602 4.9 50.0 1.0

Reference:

T.A.Stammers, R.Coulombe, J.Rancourt, B.Thavonekham, G.Fazal, S.Goulet, A.Jakalian, D.Wernic, Y.Tsantrizos, M.A.Poupart, M.Bos, G.Mckercher, L.Thauvette, G.Kukolj, P.L.Beaulieu. Discovery of A Novel Series of Non-Nucleoside Thumb Pocket 2 Hcv NS5B Polymerase Inhibitors. Bioorg.Med.Chem.Lett. V. 23 2585 2013.
ISSN: ISSN 0960-894X
PubMed: 23545108
DOI: 10.1016/J.BMCL.2013.02.110
Page generated: Sun Jul 21 17:09:06 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