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Fluorine in PDB 4khm: Hcv NS5B GT1A with GSK5852

Enzymatic activity of Hcv NS5B GT1A with GSK5852

All present enzymatic activity of Hcv NS5B GT1A with GSK5852:
2.7.7.48;

Protein crystallography data

The structure of Hcv NS5B GT1A with GSK5852, PDB code: 4khm was solved by S.P.Williams, K.M.Kahler, J.B.Shotwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.19 / 1.70
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 53.030, 61.111, 91.682, 89.63, 87.06, 80.91
R / Rfree (%) 19.2 / 20.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Hcv NS5B GT1A with GSK5852 (pdb code 4khm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Hcv NS5B GT1A with GSK5852, PDB code: 4khm:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4khm

Go back to Fluorine Binding Sites List in 4khm
Fluorine binding site 1 out of 4 in the Hcv NS5B GT1A with GSK5852


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hcv NS5B GT1A with GSK5852 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:18.1
occ:1.00
F37 A:1PV601 0.0 18.1 1.0
C36 A:1PV601 1.3 17.2 1.0
C38 A:1PV601 2.4 17.0 1.0
C35 A:1PV601 2.4 16.8 1.0
CG2 A:ILE363 3.1 20.0 1.0
CB A:ILE363 3.2 20.3 1.0
O A:HOH751 3.6 16.5 1.0
C34 A:1PV601 3.6 16.4 1.0
C39 A:1PV601 3.6 16.6 1.0
O A:ILE363 3.8 19.5 1.0
CD1 A:LEU360 4.0 25.7 1.0
CD1 A:ILE363 4.1 20.7 1.0
C33 A:1PV601 4.1 16.2 1.0
C A:ILE363 4.2 19.7 1.0
O A:LEU360 4.2 24.0 1.0
CG1 A:ILE363 4.2 20.7 1.0
CA A:ILE363 4.3 20.5 1.0
CG1 A:VAL321 4.4 16.8 1.0
CD2 A:LEU204 4.6 18.3 1.0
CD1 A:LEU204 4.6 17.8 1.0
CG2 A:VAL321 4.7 16.0 1.0
CG2 A:VAL370 5.0 17.4 1.0

Fluorine binding site 2 out of 4 in 4khm

Go back to Fluorine Binding Sites List in 4khm
Fluorine binding site 2 out of 4 in the Hcv NS5B GT1A with GSK5852


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hcv NS5B GT1A with GSK5852 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:25.8
occ:1.00
F21 A:1PV601 0.0 25.8 1.0
C20 A:1PV601 1.3 24.0 1.0
C22 A:1PV601 2.4 22.8 1.0
C16 A:1PV601 2.4 24.9 1.0
B17 A:1PV601 2.9 26.5 1.0
O18 A:1PV601 3.4 28.8 1.0
O A:HOH1154 3.5 35.2 1.0
CA A:TYR448 3.5 23.1 1.0
N A:TYR448 3.6 24.1 1.0
C13 A:1PV601 3.6 21.0 1.0
C15 A:1PV601 3.7 23.4 1.0
CD1 A:TYR448 3.7 21.5 1.0
O19 A:1PV601 4.0 29.1 1.0
C14 A:1PV601 4.1 22.3 1.0
C32 A:1PV601 4.2 16.2 1.0
SD A:MET414 4.2 19.0 0.5
C30 A:1PV601 4.4 16.1 1.0
C A:TYR448 4.5 23.1 1.0
CE1 A:TYR448 4.5 21.4 1.0
N A:GLY449 4.5 23.5 1.0
CB A:TYR448 4.6 22.6 1.0
CG A:TYR448 4.6 21.9 1.0
CE A:MET414 4.7 18.6 0.5
C A:ILE447 4.8 24.9 1.0
C12 A:1PV601 4.9 19.0 1.0
C31 A:1PV601 4.9 16.3 1.0

Fluorine binding site 3 out of 4 in 4khm

Go back to Fluorine Binding Sites List in 4khm
Fluorine binding site 3 out of 4 in the Hcv NS5B GT1A with GSK5852


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hcv NS5B GT1A with GSK5852 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:14.1
occ:1.00
F37 B:1PV601 0.0 14.1 1.0
C36 B:1PV601 1.3 13.4 1.0
C38 B:1PV601 2.4 13.4 1.0
C35 B:1PV601 2.4 13.4 1.0
CG2 B:ILE363 3.1 18.2 1.0
CB B:ILE363 3.4 18.5 1.0
O B:HOH734 3.6 13.2 1.0
C34 B:1PV601 3.6 13.3 1.0
C39 B:1PV601 3.6 13.3 1.0
O B:ILE363 4.0 17.0 1.0
CG1 B:VAL321 4.1 14.4 1.0
C33 B:1PV601 4.1 13.2 1.0
CD1 B:ILE363 4.2 19.1 1.0
CD1 B:LEU360 4.2 21.2 1.0
CG2 B:VAL321 4.3 14.1 1.0
C B:ILE363 4.4 17.7 1.0
CG1 B:ILE363 4.4 18.9 1.0
CD2 B:LEU204 4.4 14.0 1.0
CD1 B:LEU204 4.5 13.9 1.0
CA B:ILE363 4.5 18.5 1.0
O B:LEU360 4.7 20.5 1.0
CB B:VAL321 4.7 14.2 1.0

Fluorine binding site 4 out of 4 in 4khm

Go back to Fluorine Binding Sites List in 4khm
Fluorine binding site 4 out of 4 in the Hcv NS5B GT1A with GSK5852


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hcv NS5B GT1A with GSK5852 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:26.1
occ:1.00
F21 B:1PV601 0.0 26.1 1.0
C20 B:1PV601 1.3 23.9 1.0
C22 B:1PV601 2.4 22.4 1.0
C16 B:1PV601 2.4 24.4 1.0
B17 B:1PV601 2.8 25.9 1.0
O B:HOH900 2.9 27.8 1.0
O19 B:1PV601 2.9 27.8 1.0
O B:HOH1153 3.5 37.2 1.0
N B:TYR448 3.5 24.1 1.0
CA B:TYR448 3.6 23.2 1.0
C13 B:1PV601 3.7 20.5 1.0
O18 B:1PV601 3.7 28.1 1.0
C15 B:1PV601 3.7 23.2 1.0
CD1 B:TYR448 3.7 20.6 1.0
SD B:MET414 4.1 19.2 0.5
C14 B:1PV601 4.1 21.7 1.0
C32 B:1PV601 4.3 14.8 1.0
C30 B:1PV601 4.4 14.6 1.0
C B:TYR448 4.5 23.6 1.0
N B:GLY449 4.5 24.2 1.0
CE1 B:TYR448 4.5 20.3 1.0
CB B:TYR448 4.6 22.2 1.0
CG B:TYR448 4.6 21.2 1.0
CE B:MET414 4.6 18.8 0.5
C B:ILE447 4.7 25.2 1.0
C12 B:1PV601 4.9 18.2 1.0

Reference:

A.Maynard, R.M.Crosby, B.Ellis, R.Hamatake, Z.Hong, B.A.Johns, K.M.Kahler, C.Koble, A.Leivers, M.R.Leivers, A.Mathis, A.J.Peat, J.J.Pouliot, C.D.Roberts, V.Samano, R.M.Schmidt, G.K.Smith, A.Spaltenstein, E.L.Stewart, P.Thommes, E.M.Turner, C.Voitenleitner, J.T.Walker, G.Waitt, J.Weatherhead, K.Weaver, S.Williams, L.Wright, Z.Z.Xiong, D.Haigh, J.B.Shotwell. Discovery of A Potent Boronic Acid Derived Inhibitor of the Hcv Rna-Dependent Rna Polymerase. J.Med.Chem. V. 57 1902 2014.
ISSN: ISSN 0022-2623
PubMed: 23672667
DOI: 10.1021/JM400317W
Page generated: Thu Aug 1 03:13:28 2024

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