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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

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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

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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

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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

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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

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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

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