Fluorine in PDB 5boc: Crystal Structure of Topoisomerase Pare Inhibitor

All present enzymatic activity of Crystal Structure of Topoisomerase Pare Inhibitor:
5.99.1.3;

The structure of Crystal Structure of Topoisomerase Pare Inhibitor, PDB code: 5boc was solved by Y.W.Tan, G.Y.Chen, A.W.Hung, J.Hill, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.40 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.782, 94.802, 60.817, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24

The binding sites of Fluorine atom in the Crystal Structure of Topoisomerase Pare Inhibitor (pdb code 5boc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Topoisomerase Pare Inhibitor, PDB code: 5boc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Topoisomerase Pare Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Topoisomerase Pare Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:19.1 occ:0.39 F1 A:TSJ301 0.0 19.1 0.4 CAV A:TSJ301 1.3 18.7 0.6 F3 A:TSJ301 2.1 18.9 0.3 F2 A:TSJ301 2.2 19.6 0.8 CAH A:TSJ301 2.2 16.9 1.0 CAI A:TSJ301 2.7 16.9 1.0 OD1 A:ASN51 3.1 22.5 1.0 CG A:ASN51 3.1 21.3 1.0 CAG A:TSJ301 3.4 15.5 1.0 ND2 A:ASN51 3.5 22.2 1.0 CB A:SER124 3.6 27.7 1.0 CB A:ASN51 3.8 17.6 1.0 CAJ A:TSJ301 4.1 16.4 1.0 OG A:SER124 4.2 30.3 1.0 SD A:MET83 4.5 22.0 1.0 CE A:MET83 4.5 19.0 1.0 CAF A:TSJ301 4.5 16.2 1.0 CA A:SER124 4.7 26.4 1.0 CAE A:TSJ301 4.8 15.6 1.0 CZ A:PHE99 4.8 14.9 1.0 CAK A:TSJ301 5.0 17.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Topoisomerase Pare Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Topoisomerase Pare Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:19.6 occ:0.81 F2 A:TSJ301 0.0 19.6 0.8 CAV A:TSJ301 1.3 18.7 0.6 F3 A:TSJ301 2.1 18.9 0.3 F1 A:TSJ301 2.2 19.1 0.4 CAH A:TSJ301 2.2 16.9 1.0 CAG A:TSJ301 2.6 15.5 1.0 CAI A:TSJ301 3.5 16.9 1.0 CB A:SER124 3.6 27.7 1.0 CD1 A:ILE48 3.7 12.1 1.0 CZ A:PHE99 3.9 14.9 1.0 ND2 A:ASN51 3.9 22.2 1.0 CAF A:TSJ301 4.0 16.2 1.0 CG A:ASN51 4.1 21.3 1.0 CG2 A:VAL174 4.1 6.2 1.0 CE1 A:PHE99 4.2 14.2 1.0 CA A:SER124 4.4 26.4 1.0 CB A:ASN51 4.4 17.6 1.0 OD1 A:ASN51 4.6 22.5 1.0 CAJ A:TSJ301 4.7 16.4 1.0 OG A:SER124 4.8 30.3 1.0 CG2 A:ILE48 4.8 8.8 1.0 CA A:ILE48 4.8 12.3 1.0 CAE A:TSJ301 4.8 15.6 1.0 CAU A:TSJ301 4.8 13.8 1.0 CE2 A:PHE99 4.8 16.2 1.0 CB A:VAL174 4.9 8.3 1.0 CG1 A:ILE48 5.0 12.2 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Topoisomerase Pare Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Topoisomerase Pare Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:18.9 occ:0.31 F3 A:TSJ301 0.0 18.9 0.3 CAV A:TSJ301 1.3 18.7 0.6 F1 A:TSJ301 2.1 19.1 0.4 F2 A:TSJ301 2.1 19.6 0.8 CAH A:TSJ301 2.2 16.9 1.0 CAI A:TSJ301 2.9 16.9 1.0 CZ A:PHE99 3.1 14.9 1.0 SD A:MET83 3.1 22.0 1.0 CAG A:TSJ301 3.2 15.5 1.0 CE2 A:PHE99 3.5 16.2 1.0 CE A:MET83 3.6 19.0 1.0 CE1 A:PHE99 3.9 14.2 1.0 CB A:SER124 4.1 27.7 1.0 CAJ A:TSJ301 4.2 16.4 1.0 CG2 A:VAL174 4.2 6.2 1.0 CAF A:TSJ301 4.4 16.2 1.0 CG A:MET83 4.6 13.3 1.0 CD2 A:PHE99 4.6 15.4 1.0 OG A:SER124 4.7 30.3 1.0 CAE A:TSJ301 4.8 15.6 1.0 CD1 A:PHE99 5.0 14.0 1.0

G.Y.Chen, F.M.Ng, Y.W.Tan, A.Poulsen, W.Seetoh, G.Lin, C.Kang, S.W.Then, N.H.Ahmad, Y.L.Wong, H.Ng, B.C.S.Chia, Q.Y.Lau, J.Hill, A.W.Hung, T.H.Keller. Application of Fragment-Based Drug Discovery Against Dna Gyraseb To Be Published.