Fluorine in PDB 4lpb: Crystal Structure of A Topoisomerase Atpase Inhibitor

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

The structure of Crystal Structure of A Topoisomerase Atpase Inhibitor, PDB code: 4lpb was solved by A.Boriack-Sjodin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.08 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.411, 94.706, 61.180, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 22.4

The binding sites of Fluorine atom in the Crystal Structure of A Topoisomerase Atpase Inhibitor (pdb code 4lpb). 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 A Topoisomerase Atpase Inhibitor, PDB code: 4lpb:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of A Topoisomerase Atpase 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 A Topoisomerase Atpase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:32.0 occ:1.00 F1 A:1YP301 0.0 32.0 1.0 C19 A:1YP301 1.4 30.5 1.0 F3 A:1YP301 2.2 33.1 1.0 F2 A:1YP301 2.2 31.9 1.0 C17 A:1YP301 2.3 28.7 1.0 C18 A:1YP301 2.8 27.9 1.0 N7 A:1YP301 3.6 26.6 1.0 CD1 A:ILE98 3.7 19.7 1.0 CG1 A:ILE98 3.9 20.0 1.0 S1 A:1YP301 4.5 27.7 1.0 C16 A:1YP301 4.5 25.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of A Topoisomerase Atpase 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 A Topoisomerase Atpase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:31.9 occ:1.00 F2 A:1YP301 0.0 31.9 1.0 C19 A:1YP301 1.4 30.5 1.0 F3 A:1YP301 2.2 33.1 1.0 F1 A:1YP301 2.2 32.0 1.0 C17 A:1YP301 2.4 28.7 1.0 N7 A:1YP301 2.9 26.6 1.0 CD1 A:ILE98 3.0 19.7 1.0 CG A:PRO84 3.4 23.5 1.0 CD A:PRO84 3.4 22.7 1.0 C18 A:1YP301 3.5 27.9 1.0 CG1 A:ILE98 4.0 20.0 1.0 CG2 A:THR94 4.0 20.9 1.0 C16 A:1YP301 4.1 25.0 1.0 CB A:PRO84 4.4 23.8 1.0 N A:PRO84 4.7 22.6 1.0 S1 A:1YP301 4.8 27.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of A Topoisomerase Atpase 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 A Topoisomerase Atpase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:33.1 occ:1.00 F3 A:1YP301 0.0 33.1 1.0 C19 A:1YP301 1.4 30.5 1.0 F2 A:1YP301 2.2 31.9 1.0 F1 A:1YP301 2.2 32.0 1.0 C17 A:1YP301 2.3 28.7 1.0 N7 A:1YP301 2.9 26.6 1.0 C18 A:1YP301 3.4 27.9 1.0 N4 A:1YP301 3.7 27.6 1.0 C13 A:1YP301 3.9 25.4 1.0 C16 A:1YP301 4.1 25.0 1.0 C12 A:1YP301 4.2 28.2 1.0 O A:HOH429 4.2 56.4 1.0 CG A:PRO84 4.4 23.5 1.0 CD A:PRO84 4.6 22.7 1.0 C9 A:1YP301 4.6 24.4 1.0 S1 A:1YP301 4.7 27.7 1.0 C11 A:1YP301 4.9 28.7 1.0 CD1 A:ILE98 5.0 19.7 1.0

G.S.Basarab, J.I.Manchester, S.Bist, P.A.Boriack-Sjodin, B.Dangel, R.Illingworth, B.A.Sherer, S.Sriram, M.Uria-Nickelsen, A.E.Eakin. Fragment-to-Hit-to-Lead Discovery of A Novel Pyridylurea Scaffold of Atp Competitive Dual Targeting Type II Topoisomerase Inhibiting Antibacterial Agents. J.Med.Chem. V. 56 8712 2013.
ISSN: ISSN 0022-2623
PubMed: 24098982
DOI: 10.1021/JM401208B