Fluorine in PDB 3ttz: 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: 3ttz was solved by P.A.Boriack-Sjodin, J.Read, A.E.Eakin, B.A.Sherer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.74 / 1.63
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	143.178, 55.629, 51.216, 90.00, 100.37, 90.00
R / Rfree (%)	17.3 / 19.4

The structure of Crystal Structure of A Topoisomerase Atpase Inhibitor also contains other interesting chemical elements:

Magnesium	(Mg)	5 atoms
Chlorine	(Cl)	4 atoms

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

Fluorine binding site 1 out of 2 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:F1 b:11.9 occ:1.00 F19 A:07N1 0.0 11.9 1.0 C17 A:07N1 1.4 10.9 1.0 C11 A:07N1 2.4 11.0 1.0 C16 A:07N1 2.4 11.9 1.0 N10 A:07N1 2.7 10.3 1.0 N15 A:07N1 2.8 12.3 1.0 C13 A:07N1 2.9 10.7 1.0 C14 A:07N1 3.5 11.9 1.0 C20 A:07N1 3.8 13.6 1.0 CD A:PRO87 4.0 9.5 1.0 C8 A:07N1 4.1 9.8 1.0 N21 A:07N1 4.1 14.3 1.0 CL1 A:07N1 4.1 15.1 1.0 CD1 A:ILE102 4.2 11.8 1.0 O A:HOH127 4.2 22.5 1.0 CG2 A:ILE86 4.2 8.7 1.0 CA A:ILE86 4.4 8.6 1.0 CG1 A:ILE86 4.5 8.6 1.0 O A:HOH374 4.5 23.7 0.5 CB A:ILE86 4.6 8.5 1.0 O9 A:07N1 4.8 9.7 1.0 C5 A:07N1 4.9 10.3 1.0 O A:HOH11 4.9 12.8 1.0

Fluorine binding site 2 out of 2 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 B:F2 b:13.6 occ:1.00 F19 B:07N2 0.0 13.6 1.0 C17 B:07N2 1.4 13.3 1.0 C11 B:07N2 2.4 12.7 1.0 C16 B:07N2 2.4 14.5 1.0 N10 B:07N2 2.7 11.2 1.0 N15 B:07N2 2.7 16.2 1.0 C13 B:07N2 3.0 13.2 1.0 C14 B:07N2 3.5 14.4 1.0 C20 B:07N2 3.8 20.1 1.0 CD B:PRO87 3.8 10.8 1.0 C8 B:07N2 4.1 10.6 1.0 CL1 B:07N2 4.1 16.5 1.0 S24 B:07N2 4.3 25.0 1.0 CA B:ILE86 4.4 9.1 1.0 CG2 B:ILE86 4.4 9.6 1.0 CD1 B:ILE102 4.5 13.0 1.0 CG1 B:ILE86 4.6 8.9 1.0 O B:HOH243 4.6 9.3 1.0 CB B:ILE86 4.7 8.8 1.0 CG B:PRO87 4.8 11.4 1.0 O9 B:07N2 4.8 8.8 1.0 N21 B:07N2 4.9 21.7 1.0 N B:PRO87 4.9 10.4 1.0 C5 B:07N2 5.0 11.2 1.0

B.A.Sherer, K.Hull, O.Green, G.Basarab, S.Hauck, P.Hill, J.T.Loch, G.Mullen, S.Bist, J.Bryant, A.Boriack-Sjodin, J.Read, N.Degrace, M.Uria-Nickelsen, R.N.Illingworth, A.E.Eakin. Pyrrolamide Dna Gyrase Inhibitors: Optimization of Antibacterial Activity and Efficacy. Bioorg.Med.Chem.Lett. V. 21 7416 2011.
ISSN: ISSN 0960-894X
PubMed: 22041057
DOI: 10.1016/J.BMCL.2011.10.010