Chlorine 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:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	5 atoms

The binding sites of Chlorine atom in the Crystal Structure of A Topoisomerase Atpase Inhibitor (pdb code 3ttz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of A Topoisomerase Atpase Inhibitor, PDB code: 3ttz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of A Topoisomerase Atpase Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of A Topoisomerase Atpase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:15.1 occ:1.00 CL1 A:07N1 0.0 15.1 1.0 C4 A:07N1 1.7 11.3 1.0 C3 A:07N1 2.8 10.6 1.0 C5 A:07N1 2.8 10.3 1.0 N10 A:07N1 3.2 10.3 1.0 CL2 A:07N1 3.3 10.3 1.0 C8 A:07N1 3.4 9.8 1.0 O A:HOH127 3.6 22.5 1.0 CD1 A:ILE86 3.6 8.5 1.0 CG1 A:ILE86 3.7 8.6 1.0 CG A:ASN54 3.8 11.6 1.0 OD1 A:ASN54 3.9 15.3 1.0 CB A:ASN54 3.9 10.0 1.0 C2 A:07N1 3.9 9.8 1.0 N6 A:07N1 3.9 9.9 1.0 F19 A:07N1 4.1 11.9 1.0 CG2 A:ILE102 4.3 11.1 1.0 ND2 A:ASN54 4.3 13.4 1.0 C11 A:07N1 4.5 11.0 1.0 C17 A:07N1 4.6 10.9 1.0 O9 A:07N1 4.6 9.7 1.0 CG2 A:ILE86 4.9 8.7 1.0 CB A:ILE86 4.9 8.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A Topoisomerase Atpase Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of A Topoisomerase Atpase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:10.3 occ:1.00 CL2 A:07N1 0.0 10.3 1.0 C3 A:07N1 1.7 10.6 1.0 C4 A:07N1 2.8 11.3 1.0 C2 A:07N1 2.8 9.8 1.0 C1 A:07N1 3.3 9.5 1.0 CL1 A:07N1 3.3 15.1 1.0 ND2 A:ASN54 3.6 13.4 1.0 CG1 A:ILE175 3.8 9.1 1.0 N6 A:07N1 3.9 9.9 1.0 C5 A:07N1 3.9 10.3 1.0 CG A:ASN54 4.1 11.6 1.0 CB A:ASN54 4.1 10.0 1.0 CD1 A:ILE175 4.2 9.9 1.0 CD1 A:ILE51 4.2 8.6 1.0 CG2 A:ILE51 4.2 9.1 1.0 CD1 A:ILE86 4.3 8.5 1.0 O A:ILE51 4.5 9.0 1.0 CD2 A:LEU103 4.5 9.8 1.0 CA A:ILE51 4.9 9.2 1.0 CG2 A:THR173 4.9 8.0 1.0 OD1 A:ASN54 4.9 15.3 1.0 CB A:ILE175 5.0 8.9 1.0 CB A:ILE51 5.0 9.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A Topoisomerase Atpase Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of A Topoisomerase Atpase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:16.5 occ:1.00 CL1 B:07N2 0.0 16.5 1.0 C4 B:07N2 1.7 11.9 1.0 C3 B:07N2 2.8 11.5 1.0 C5 B:07N2 2.8 11.2 1.0 N10 B:07N2 3.1 11.2 1.0 CL2 B:07N2 3.4 10.6 1.0 C8 B:07N2 3.4 10.6 1.0 CD1 B:ILE86 3.5 7.8 1.0 CG1 B:ILE86 3.7 8.9 1.0 C2 B:07N2 3.9 10.8 1.0 N6 B:07N2 3.9 10.6 1.0 CB B:ASN54 3.9 10.6 1.0 CG B:ASN54 4.1 12.1 1.0 F19 B:07N2 4.1 13.6 1.0 ND2 B:ASN54 4.3 14.4 1.0 C11 B:07N2 4.4 12.7 1.0 C17 B:07N2 4.6 13.3 1.0 O B:HOH243 4.6 9.3 1.0 O9 B:07N2 4.6 8.8 1.0 OD1 B:ASN54 4.7 16.3 1.0 CG2 B:ILE102 4.7 12.0 1.0 CG2 B:ILE86 4.8 9.6 1.0 CB B:ILE86 4.9 8.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A Topoisomerase Atpase Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A Topoisomerase Atpase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:10.6 occ:1.00 CL2 B:07N2 0.0 10.6 1.0 C3 B:07N2 1.7 11.5 1.0 C2 B:07N2 2.8 10.8 1.0 C4 B:07N2 2.8 11.9 1.0 C1 B:07N2 3.3 10.5 1.0 ND2 B:ASN54 3.4 14.4 1.0 CL1 B:07N2 3.4 16.5 1.0 CG1 B:ILE175 3.7 9.8 1.0 N6 B:07N2 3.9 10.6 1.0 C5 B:07N2 3.9 11.2 1.0 CB B:ASN54 4.0 10.6 1.0 CD1 B:ILE175 4.1 10.7 1.0 CG B:ASN54 4.1 12.1 1.0 CD1 B:ILE51 4.2 10.5 1.0 CG2 B:ILE51 4.2 9.9 1.0 CD1 B:ILE86 4.3 7.8 1.0 O B:ILE51 4.6 10.2 1.0 CD2 B:LEU103 4.7 12.0 1.0 CB B:ILE175 4.8 9.3 1.0 CG2 B:THR173 4.9 8.5 1.0 CA B:ILE51 4.9 10.2 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