Fluorine in PDB 4emv: Crystal Structure of A Topoisomerase Atp Inhibitor

The structure of Crystal Structure of A Topoisomerase Atp Inhibitor, PDB code: 4emv was solved by P.A.Boriack-Sjodin, J.Manchester, K.Hull, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.45 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.297, 94.920, 61.247, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22.3

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

Fluorine binding site 1 out of 3 in the Crystal Structure of A Topoisomerase Atp 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 Atp Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:20.6 occ:1.00 F30 A:0R9301 0.0 20.6 1.0 C29 A:0R9301 1.4 19.1 1.0 F31 A:0R9301 2.2 19.9 1.0 F32 A:0R9301 2.2 19.9 1.0 C27 A:0R9301 2.3 17.8 1.0 C26 A:0R9301 2.8 17.3 1.0 CD1 A:ILE98 3.3 19.2 1.0 N28 A:0R9301 3.6 16.6 1.0 CB A:HIS120 3.6 37.2 1.0 CG1 A:ILE98 3.7 18.4 1.0 CG A:HIS120 4.1 38.2 1.0 C25 A:0R9301 4.2 16.4 1.0 N24 A:0R9301 4.4 16.0 1.0 CD2 A:HIS120 4.5 38.6 1.0 O A:HIS120 4.6 35.4 1.0 CG2 A:THR94 4.8 17.9 1.0 ND1 A:HIS120 4.9 39.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of A Topoisomerase Atp 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 Atp Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:19.9 occ:1.00 F31 A:0R9301 0.0 19.9 1.0 C29 A:0R9301 1.4 19.1 1.0 F32 A:0R9301 2.2 19.9 1.0 F30 A:0R9301 2.2 20.6 1.0 C27 A:0R9301 2.3 17.8 1.0 N28 A:0R9301 2.9 16.6 1.0 C26 A:0R9301 3.5 17.3 1.0 CG1 A:ILE98 3.5 18.4 1.0 CD A:PRO84 3.6 16.8 1.0 CG2 A:THR94 3.6 17.9 1.0 CE A:MET83 3.7 16.5 1.0 CD1 A:ILE98 4.0 19.2 1.0 CG A:PRO84 4.0 17.3 1.0 N24 A:0R9301 4.1 16.0 1.0 C25 A:0R9301 4.4 16.4 1.0 CB A:ILE98 4.7 17.7 1.0 N A:PRO84 4.7 16.6 1.0 CB A:MET83 4.8 15.7 1.0 CB A:PRO84 4.8 17.5 1.0 CB A:THR94 4.9 18.0 1.0 CG A:MET83 4.9 15.6 1.0 O A:THR94 5.0 16.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of A Topoisomerase Atp 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 Atp Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:19.9 occ:1.00 F32 A:0R9301 0.0 19.9 1.0 C29 A:0R9301 1.4 19.1 1.0 F31 A:0R9301 2.2 19.9 1.0 F30 A:0R9301 2.2 20.6 1.0 C27 A:0R9301 2.3 17.8 1.0 N28 A:0R9301 2.9 16.6 1.0 CG A:PRO84 3.4 17.3 1.0 CD A:PRO84 3.4 16.8 1.0 C26 A:0R9301 3.5 17.3 1.0 N19 A:0R9301 4.0 17.2 1.0 N24 A:0R9301 4.1 16.0 1.0 C20 A:0R9301 4.1 16.2 1.0 C18 A:0R9301 4.4 17.1 1.0 C25 A:0R9301 4.4 16.4 1.0 CG2 A:THR94 4.6 17.9 1.0 C15 A:0R9301 4.6 15.8 1.0 CB A:PRO84 4.6 17.5 1.0 C17 A:0R9301 4.9 17.2 1.0 N A:PRO84 4.9 16.6 1.0 C16 A:0R9301 5.0 16.4 1.0

J.I.Manchester, D.D.Dussault, J.A.Rose, P.A.Boriack-Sjodin, M.Uria-Nickelsen, G.Ioannidis, S.Bist, P.Fleming, K.G.Hull. Discovery of A Novel Azaindole Class of Antibacterial Agents Targeting the Atpase Domains of Dna Gyrase and Topoisomerase IV. Bioorg.Med.Chem.Lett. V. 22 5150 2012.
ISSN: ISSN 0960-894X
PubMed: 22814212
DOI: 10.1016/J.BMCL.2012.05.128