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Chlorine in PDB 4j04: Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid

Enzymatic activity of Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid

All present enzymatic activity of Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid:
2.7.7.48; 3.4.21.98; 3.6.1.15; 3.6.4.13;

Protein crystallography data

The structure of Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid, PDB code: 4j04 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 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 105.970, 107.970, 133.500, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 4j04:

The structure of Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid also contains other interesting chemical elements:

Manganese (Mn) 4 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid (pdb code 4j04). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid, PDB code: 4j04:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 4j04

Go back to Chlorine Binding Sites List in 4j04
Chlorine binding site 1 out of 12 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid


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 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:66.1
occ:1.00
 CL1 A:1JF601 0.0 66.1 1.0
C2 A:1JF601 1.7 63.1 1.0
C3 A:1JF601 2.7 65.0 1.0
C1 A:1JF601 2.8 61.1 1.0
O9 A:1JF601 3.3 58.4 1.0
S7 A:1JF601 3.5 55.7 1.0
CA A:ARG498 3.7 28.7 1.0
O8 A:1JF601 3.8 55.4 1.0
CE A:MET423 3.8 30.2 1.0
O A:LEU497 3.8 25.1 1.0
N A:ARG498 3.9 28.4 1.0
C A:LEU497 4.0 26.5 1.0
CB A:ARG501 4.0 32.6 1.0
C4 A:1JF601 4.0 66.3 1.0
CD A:ARG501 4.1 41.9 1.0
C6 A:1JF601 4.1 63.0 1.0
CB A:ARG498 4.4 30.1 1.0
CG A:ARG501 4.6 37.7 1.0
CB A:LEU497 4.6 26.8 1.0
C5 A:1JF601 4.6 65.4 1.0
C A:ARG498 4.8 28.9 1.0
CA A:LEU497 4.9 25.2 1.0
O A:ARG498 4.9 29.4 1.0
O A:HOH767 5.0 28.5 1.0

Chlorine binding site 2 out of 12 in 4j04

Go back to Chlorine Binding Sites List in 4j04
Chlorine binding site 2 out of 12 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid


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 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:72.2
occ:1.00
 CL2 A:1JF601 0.0 72.2 1.0
C4 A:1JF601 1.7 66.3 1.0
C3 A:1JF601 2.7 65.0 1.0
C5 A:1JF601 2.8 65.4 1.0
CL3 A:1JF601 3.4 66.8 1.0
CD1 A:LEU497 3.5 30.0 1.0
CG2 A:ILE482 4.0 33.1 1.0
C2 A:1JF601 4.1 63.1 1.0
C6 A:1JF601 4.1 63.0 1.0
CB A:LEU497 4.4 26.8 1.0
CG A:LEU497 4.6 28.0 1.0
C1 A:1JF601 4.6 61.1 1.0
O A:HOH767 4.9 28.5 1.0
O A:HOH708 5.0 24.0 1.0

Chlorine binding site 3 out of 12 in 4j04

Go back to Chlorine Binding Sites List in 4j04
Chlorine binding site 3 out of 12 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid


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 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:66.8
occ:1.00
 CL3 A:1JF601 0.0 66.8 1.0
C5 A:1JF601 1.7 65.4 1.0
C6 A:1JF601 2.7 63.0 1.0
C4 A:1JF601 2.8 66.3 1.0
O A:HOH775 3.3 39.3 1.0
CL2 A:1JF601 3.4 72.2 1.0
CD1 A:ILE482 3.9 35.0 1.0
CD2 A:LEU419 4.0 34.1 1.0
CD1 A:LEU419 4.0 35.5 1.0
C1 A:1JF601 4.0 61.1 1.0
CG1 A:ILE482 4.0 33.4 1.0
C3 A:1JF601 4.1 65.0 1.0
C2 A:1JF601 4.6 63.1 1.0
CG A:LEU419 4.6 33.5 1.0
CG2 A:ILE482 4.6 33.1 1.0
O A:HOH818 4.9 44.3 1.0
CD1 A:TYR477 4.9 30.5 1.0
CB A:ILE482 5.0 33.0 1.0

Chlorine binding site 4 out of 12 in 4j04

Go back to Chlorine Binding Sites List in 4j04
Chlorine binding site 4 out of 12 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid


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 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:43.2
occ:1.00
 CL4 A:1JF601 0.0 43.2 1.0
C15 A:1JF601 1.7 48.6 1.0
C14 A:1JF601 2.7 48.8 1.0
C16 A:1JF601 2.7 50.0 1.0
CG A:MET423 3.5 27.0 1.0
CD1 A:LEU419 3.6 35.5 1.0
NH1 A:ARG422 4.0 26.0 1.0
CG A:TRP528 4.0 28.9 1.0
C13 A:1JF601 4.0 51.1 1.0
CD2 A:TRP528 4.1 27.9 1.0
C11 A:1JF601 4.1 53.0 1.0
SD A:MET423 4.1 29.7 1.0
CB A:ARG422 4.1 22.9 1.0
OH A:TYR477 4.1 29.1 1.0
CZ A:ARG422 4.2 26.9 1.0
CB A:TRP528 4.2 29.8 1.0
CD A:ARG422 4.2 28.5 1.0
CE3 A:TRP528 4.2 28.3 1.0
O A:LEU419 4.3 28.9 1.0
NE A:ARG422 4.3 27.3 1.0
CE1 A:TYR477 4.3 28.6 1.0
CA A:LEU419 4.4 29.4 1.0
C12 A:1JF601 4.6 53.6 1.0
CD1 A:TRP528 4.6 28.1 1.0
CZ A:TYR477 4.6 32.3 1.0
CE2 A:TRP528 4.7 28.0 1.0
N A:MET423 4.7 23.4 1.0
CB A:MET423 4.8 25.9 1.0
C A:LEU419 4.8 28.6 1.0
CG A:ARG422 4.8 26.5 1.0
CG A:LEU419 4.8 33.5 1.0
NH2 A:ARG422 4.9 24.8 1.0
NE1 A:TRP528 5.0 28.5 1.0
CZ3 A:TRP528 5.0 27.6 1.0
CB A:LEU419 5.0 29.6 1.0

Chlorine binding site 5 out of 12 in 4j04

Go back to Chlorine Binding Sites List in 4j04
Chlorine binding site 5 out of 12 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid


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 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:38.8
occ:1.00
 CL1 A:1JF602 0.0 38.8 1.0
C2 A:1JF602 1.7 36.0 1.0
C3 A:1JF602 2.7 38.5 1.0
C1 A:1JF602 2.8 35.2 1.0
O9 A:1JF602 3.3 35.8 1.0
N10 A:1JF602 3.4 31.9 1.0
S7 A:1JF602 3.4 33.9 1.0
C20 A:1JF602 3.7 34.1 1.0
O21 A:1JF602 3.8 35.7 1.0
O A:HOH851 3.8 41.4 1.0
C11 A:1JF602 3.9 32.5 1.0
O22 A:1JF602 3.9 33.4 1.0
C12 A:1JF602 4.0 33.9 1.0
C4 A:1JF602 4.0 38.9 1.0
NH2 A:ARG380 4.1 38.2 1.0
C6 A:1JF602 4.1 35.8 1.0
MN A:MN603 4.5 37.2 1.0
C5 A:1JF602 4.6 37.5 1.0
O8 A:1JF602 4.8 33.3 1.0
OH A:TYR382 4.9 34.4 1.0
C16 A:1JF602 4.9 30.8 1.0

Chlorine binding site 6 out of 12 in 4j04

Go back to Chlorine Binding Sites List in 4j04
Chlorine binding site 6 out of 12 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid


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 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:47.2
occ:1.00
 CL2 A:1JF602 0.0 47.2 1.0
C4 A:1JF602 1.7 38.9 1.0
C3 A:1JF602 2.7 38.5 1.0
C5 A:1JF602 2.8 37.5 1.0
OH A:TYR382 3.2 34.4 1.0
CL3 A:1JF602 3.3 36.1 1.0
CD A:LYS209 3.6 45.2 1.0
O A:HOH748 3.8 29.9 1.0
CZ A:TYR382 3.8 31.9 1.0
CG A:LYS209 3.9 39.2 1.0
CE2 A:TYR382 4.0 31.7 1.0
C2 A:1JF602 4.1 36.0 1.0
C6 A:1JF602 4.1 35.8 1.0
CG1 A:VAL205 4.5 27.5 1.0
C1 A:1JF602 4.6 35.2 1.0
CE A:LYS209 4.8 48.2 1.0
CE1 A:TYR382 4.8 31.9 1.0

Chlorine binding site 7 out of 12 in 4j04

Go back to Chlorine Binding Sites List in 4j04
Chlorine binding site 7 out of 12 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:36.1
occ:1.00
 CL3 A:1JF602 0.0 36.1 1.0
C5 A:1JF602 1.7 37.5 1.0
C6 A:1JF602 2.7 35.8 1.0
C4 A:1JF602 2.8 38.9 1.0
CL2 A:1JF602 3.3 47.2 1.0
CD1 A:TRP208 3.5 28.9 1.0
CG A:LYS209 3.7 39.2 1.0
O A:VAL205 3.7 28.1 1.0
CG1 A:VAL205 3.8 27.5 1.0
CD2 A:LEU360 3.9 27.9 1.0
CB A:TRP208 3.9 25.6 1.0
CG A:TRP208 4.0 27.9 1.0
C1 A:1JF602 4.0 35.2 1.0
CA A:VAL205 4.0 27.5 1.0
C3 A:1JF602 4.1 38.5 1.0
C A:VAL205 4.3 27.9 1.0
CB A:VAL205 4.3 27.0 1.0
CD A:LYS209 4.4 45.2 1.0
CG2 A:VAL205 4.5 26.3 1.0
NE1 A:TRP208 4.5 30.7 1.0
N A:LYS209 4.6 30.0 1.0
C2 A:1JF602 4.6 36.0 1.0
CB A:LYS209 4.9 36.4 1.0
CB A:LEU360 4.9 28.0 1.0

Chlorine binding site 8 out of 12 in 4j04

Go back to Chlorine Binding Sites List in 4j04
Chlorine binding site 8 out of 12 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:31.8
occ:1.00
 CL4 A:1JF602 0.0 31.8 1.0
C15 A:1JF602 1.7 33.2 1.0
C16 A:1JF602 2.7 30.8 1.0
C14 A:1JF602 2.7 31.5 1.0
O A:VAL370 3.5 28.7 1.0
CG1 A:VAL370 3.5 31.4 1.0
N A:GLU361 3.6 29.9 1.0
CB A:VAL370 3.7 30.4 1.0
C A:VAL370 3.7 28.2 1.0
CA A:GLU361 3.8 32.1 1.0
CG A:LEU360 3.9 29.4 1.0
CB A:GLU361 3.9 33.0 1.0
CD2 A:LEU360 3.9 27.9 1.0
CB A:LEU360 4.0 28.0 1.0
C11 A:1JF602 4.0 32.5 1.0
C13 A:1JF602 4.0 32.5 1.0
C A:LEU360 4.0 30.2 1.0
CD1 A:TYR382 4.1 28.7 1.0
N A:SER371 4.1 28.2 1.0
CE1 A:TYR382 4.2 31.9 1.0
CA A:SER371 4.3 27.7 1.0
CA A:VAL370 4.3 29.5 1.0
CG A:GLU361 4.4 36.1 1.0
O A:LEU360 4.5 28.2 1.0
C12 A:1JF602 4.6 33.9 1.0
CA A:LEU360 4.6 29.6 1.0
C A:SER371 4.7 27.6 1.0
O A:SER371 4.8 28.0 1.0
CG2 A:VAL370 4.9 28.2 1.0

Chlorine binding site 9 out of 12 in 4j04

Go back to Chlorine Binding Sites List in 4j04
Chlorine binding site 9 out of 12 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:59.9
occ:1.00
 CL1 B:1JF601 0.0 59.9 1.0
C2 B:1JF601 1.7 56.8 1.0
C3 B:1JF601 2.7 57.6 1.0
C1 B:1JF601 2.8 54.1 1.0
O9 B:1JF601 3.4 51.1 1.0
N10 B:1JF601 3.4 48.2 1.0
S7 B:1JF601 3.4 51.8 1.0
O21 B:1JF601 3.8 43.6 1.0
C20 B:1JF601 3.8 43.8 1.0
O B:HOH974 4.0 46.6 1.0
C11 B:1JF601 4.0 45.1 1.0
C4 B:1JF601 4.0 58.2 1.0
C6 B:1JF601 4.1 54.6 1.0
C12 B:1JF601 4.1 43.5 1.0
O22 B:1JF601 4.1 41.7 1.0
NH2 B:ARG380 4.4 57.3 1.0
C5 B:1JF601 4.6 56.2 1.0
MN B:MN602 4.6 55.0 1.0
OH B:TYR382 4.8 45.0 1.0
O8 B:1JF601 4.9 51.9 1.0

Chlorine binding site 10 out of 12 in 4j04

Go back to Chlorine Binding Sites List in 4j04
Chlorine binding site 10 out of 12 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Hcv NS5B Polymerase in Complex with 4-Chloro-2- {[(2,4,5-Trichlorophenyl)Sulfonyl]Amino}Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:63.4
occ:1.00
 CL2 B:1JF601 0.0 63.4 1.0
C4 B:1JF601 1.7 58.2 1.0
C3 B:1JF601 2.7 57.6 1.0
C5 B:1JF601 2.8 56.2 1.0
OH B:TYR382 3.3 45.0 1.0
CL3 B:1JF601 3.4 51.9 1.0
CD B:LYS209 3.7 49.7 1.0
CZ B:TYR382 4.0 46.5 1.0
C2 B:1JF601 4.1 56.8 1.0
CG B:LYS209 4.1 47.0 1.0
C6 B:1JF601 4.1 54.6 1.0
CE2 B:TYR382 4.3 46.2 1.0
CG1 B:VAL205 4.4 36.6 1.0
C1 B:1JF601 4.6 54.1 1.0
CE B:LYS209 5.0 52.1 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: Sat Dec 12 10:47:19 2020

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