Atomistry » Manganese » PDB 4ima-4k28 » 4j04
Atomistry »
  Manganese »
    PDB 4ima-4k28 »
      4j04 »

Manganese 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:

Chlorine (Cl) 12 atoms

Manganese Binding Sites:

The binding sites of Manganese 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 Manganese atom.
In total 4 binding sites of Manganese 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 Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in 4j04

Go back to Manganese Binding Sites List in 4j04
Manganese binding site 1 out of 4 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 Manganese with other atoms in the Mn 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:Mn603

b:37.2
occ:1.00
 N10 A:1JF602 2.2 31.9 1.0
O22 A:1JF602 2.3 33.4 1.0
OD1 A:ASP359 2.3 36.6 1.0
O A:HOH851 2.3 41.4 1.0
O A:HOH788 2.3 36.4 1.0
O A:HOH760 2.4 32.5 1.0
C11 A:1JF602 3.1 32.5 1.0
CG A:ASP359 3.1 35.8 1.0
OD2 A:ASP359 3.2 32.6 1.0
C20 A:1JF602 3.3 34.1 1.0
S7 A:1JF602 3.5 33.9 1.0
C12 A:1JF602 3.5 33.9 1.0
O9 A:1JF602 3.5 35.8 1.0
C16 A:1JF602 4.2 30.8 1.0
O8 A:1JF602 4.2 33.3 1.0
O21 A:1JF602 4.4 35.7 1.0
CL1 A:1JF602 4.5 38.8 1.0
CB A:ASP359 4.5 33.3 1.0
OE2 A:GLU361 4.8 38.0 1.0
C13 A:1JF602 4.8 32.5 1.0
C1 A:1JF602 4.8 35.2 1.0

Manganese binding site 2 out of 4 in 4j04

Go back to Manganese Binding Sites List in 4j04
Manganese binding site 2 out of 4 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 Manganese with other atoms in the Mn 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:Mn604

b:51.8
occ:1.00
 OD1 A:ASP318 2.3 32.3 1.0
OD2 A:ASP319 2.4 37.9 1.0
O A:HOH879 2.5 38.7 1.0
O A:HOH906 2.6 44.5 1.0
CG A:ASP319 3.2 34.4 1.0
CG A:ASP318 3.4 33.4 1.0
OD1 A:ASP319 3.5 33.8 1.0
OD2 A:ASP318 3.8 37.7 1.0
O A:HOH1023 4.3 45.3 1.0
O A:ASN316 4.4 24.7 1.0
N A:ASP319 4.4 27.3 1.0
CB A:ASP319 4.5 30.2 1.0
N A:ASP318 4.5 25.7 1.0
O A:HOH780 4.5 30.2 1.0
CB A:ASP318 4.7 29.1 1.0
C A:ASP318 4.9 27.8 1.0
CA A:ASP318 4.9 27.5 1.0
SG A:CYS366 5.0 45.0 1.0

Manganese binding site 3 out of 4 in 4j04

Go back to Manganese Binding Sites List in 4j04
Manganese binding site 3 out of 4 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 Manganese with other atoms in the Mn 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
B:Mn602

b:55.0
occ:1.00
 O22 B:1JF601 2.2 41.7 1.0
O B:HOH974 2.2 46.6 1.0
N10 B:1JF601 2.3 48.2 1.0
OD2 B:ASP359 2.3 50.1 1.0
O B:HOH975 2.4 50.3 1.0
O B:HOH824 2.5 44.0 1.0
CG B:ASP359 3.1 47.2 1.0
OD1 B:ASP359 3.1 47.0 1.0
C11 B:1JF601 3.1 45.1 1.0
C20 B:1JF601 3.3 43.8 1.0
S7 B:1JF601 3.5 51.8 1.0
C12 B:1JF601 3.5 43.5 1.0
O9 B:1JF601 3.5 51.1 1.0
O8 B:1JF601 4.2 51.9 1.0
C16 B:1JF601 4.2 45.5 1.0
O21 B:1JF601 4.3 43.6 1.0
CB B:ASP359 4.5 46.2 1.0
CL1 B:1JF601 4.6 59.9 1.0
C13 B:1JF601 4.8 43.5 1.0
C1 B:1JF601 4.9 54.1 1.0
OE1 B:GLU361 5.0 50.0 1.0

Manganese binding site 4 out of 4 in 4j04

Go back to Manganese Binding Sites List in 4j04
Manganese binding site 4 out of 4 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 Manganese with other atoms in the Mn 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
B:Mn603

b:54.8
occ:1.00
 OD1 B:ASP318 2.3 36.5 1.0
O B:HOH976 2.4 42.5 1.0
OD2 B:ASP319 2.5 43.5 1.0
O B:HOH725 2.5 41.2 1.0
CG B:ASP319 3.2 40.1 1.0
CG B:ASP318 3.3 34.9 1.0
OD1 B:ASP319 3.4 42.3 1.0
OD2 B:ASP318 3.7 37.1 1.0
N B:ASP319 4.3 33.1 1.0
O B:ASN316 4.4 26.5 1.0
N B:ASP318 4.4 29.1 1.0
CB B:ASP319 4.5 36.6 1.0
CB B:ASP318 4.6 30.4 1.0
O B:HOH814 4.7 37.9 1.0
C B:ASP318 4.9 31.8 1.0
CA B:ASP318 4.9 31.1 1.0
CA B:ASP319 5.0 34.1 1.0
SG B:CYS366 5.0 50.5 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 Oct 5 19:56:23 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy