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Bromine in PDB 2who: Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor:
2.7.7.48;

Protein crystallography data

The structure of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor, PDB code: 2who was solved by S.Di Marco, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 95.35 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.210, 96.999, 193.762, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 26.6

Other elements in 2who:

The structure of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor also contains other interesting chemical elements:

Manganese (Mn) 4 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor (pdb code 2who). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor, PDB code: 2who:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 2who

Go back to Bromine Binding Sites List in 2who
Bromine binding site 1 out of 2 in the Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1534

b:47.4
occ:1.00
 BR1 A:VGI1534 0.0 47.4 1.0
C15 A:VGI1534 1.9 46.7 1.0
C14 A:VGI1534 2.9 46.8 1.0
C16 A:VGI1534 2.9 47.0 1.0
CZ A:ARG422 3.3 31.6 1.0
NH2 A:ARG422 3.3 31.6 1.0
NE A:ARG422 3.4 30.4 1.0
CG A:TRP528 3.6 34.2 1.0
CB A:ARG422 3.7 27.3 1.0
CB A:TRP528 3.8 38.6 1.0
CD2 A:TRP528 3.8 30.2 1.0
NH1 A:ARG422 4.0 29.8 1.0
CD1 A:TRP528 4.1 32.0 1.0
CG A:MET423 4.1 29.7 1.0
CD A:ARG422 4.2 31.6 1.0
CE A:MET423 4.2 34.4 1.0
C13 A:VGI1534 4.2 48.8 1.0
C17 A:VGI1534 4.2 48.7 1.0
OH A:TYR477 4.2 36.1 1.0
CE3 A:TRP528 4.2 29.6 1.0
CE1 A:TYR477 4.3 34.5 1.0
CG A:ARG422 4.4 27.9 1.0
CE2 A:TRP528 4.4 29.5 1.0
NE1 A:TRP528 4.5 32.1 1.0
O A:LEU419 4.6 24.3 1.0
CA A:LEU419 4.7 25.3 1.0
C18 A:VGI1534 4.7 48.3 1.0
CZ A:TYR477 4.7 35.0 1.0
O A:LEU474 4.8 31.9 1.0
N A:MET423 4.8 27.8 1.0
O A:HOH2233 4.8 24.8 1.0
SD A:MET423 4.9 30.7 1.0
CA A:ARG422 5.0 27.2 1.0

Bromine binding site 2 out of 2 in 2who

Go back to Bromine Binding Sites List in 2who
Bromine binding site 2 out of 2 in the Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1534

b:44.6
occ:1.00
 BR1 B:VGI1534 0.0 44.6 1.0
C15 B:VGI1534 1.9 43.8 1.0
C14 B:VGI1534 2.9 42.0 1.0
C16 B:VGI1534 2.9 41.0 1.0
NH2 B:ARG422 3.2 33.9 1.0
NE B:ARG422 3.4 33.3 1.0
CZ B:ARG422 3.4 32.7 1.0
CG B:TRP528 3.7 32.2 1.0
CB B:ARG422 3.8 28.5 1.0
CD2 B:TRP528 3.8 29.5 1.0
CB B:TRP528 3.9 35.7 1.0
CG B:MET423 4.1 29.1 1.0
OH B:TYR477 4.1 30.0 1.0
CE3 B:TRP528 4.1 29.0 1.0
CE B:MET423 4.1 35.3 1.0
CD1 B:TRP528 4.2 29.7 1.0
C13 B:VGI1534 4.2 44.0 1.0
CE1 B:TYR477 4.2 29.2 1.0
C17 B:VGI1534 4.2 42.1 1.0
NH1 B:ARG422 4.3 34.0 1.0
CE2 B:TRP528 4.4 27.1 1.0
CG B:ARG422 4.4 31.5 1.0
CD B:ARG422 4.4 32.4 1.0
NE1 B:TRP528 4.6 29.5 1.0
O B:LEU419 4.6 23.4 1.0
CZ B:TYR477 4.6 29.6 1.0
CA B:LEU419 4.7 24.2 1.0
C18 B:VGI1534 4.7 43.2 1.0
N B:MET423 4.9 28.2 1.0
SD B:MET423 4.9 32.3 1.0
O B:LEU474 4.9 27.6 1.0
CZ3 B:TRP528 4.9 30.0 1.0

Reference:

J.M.Ontoria, E.H.Rydberg, S.Di Marco, L.Tomei, B.Attenni, S.Malancona, J.I.Martin Hernando, N.Gennari, U.Koch, F.Narjes, M.Rowley, V.Summa, S.S.Carroll, D.B.Olsen, R.De Francesco, S.Altamura, G.Migliaccio, A.Carfi. Identification and Biological Evaluation of A Series of 1H-Benzo[De]Isoquinoline-1,3(2H)-Diones As Hepatitis C Virus NS5B Polymerase Inhibitors. J. Med. Chem. V. 52 5217 2009.
ISSN: ISSN 1520-4804
PubMed: 19877603
DOI: 10.1021/JM900517T
Page generated: Wed Jul 10 18:51:43 2024

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