Chlorine in PDB 5ctw: Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment

All present enzymatic activity of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment:
5.99.1.3;

The structure of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment, PDB code: 5ctw was solved by O.A.Andersen, J.Barker, A.T.Hadfield, R.K.Cheng, J.Kahmann, B.Felicetti, M.Wood, C.Scheich, M.Mesleh, J.B.Cross, J.Zhang, Q.Yang, B.Lippa, M.D.Ryan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.50 / 1.48
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	141.320, 56.079, 50.183, 90.00, 98.99, 90.00
R / Rfree (%)	21.6 / 26.4

The structure of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment (pdb code 5ctw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment, PDB code: 5ctw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment


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 the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:36.2 occ:1.00 O A:HOH499 2.9 38.6 1.0 NE A:ARG144 3.2 25.1 1.0 N A:VAL88 3.3 21.1 1.0 CG2 A:VAL88 3.5 26.8 1.0 ND2 A:ASN145 3.7 29.8 1.0 N A:ASP89 3.8 27.5 1.0 NH2 A:ARG144 3.8 27.4 1.0 OD1 A:ASP89 3.9 45.8 1.0 CZ A:ARG144 3.9 25.4 1.0 CA A:PRO87 4.0 17.6 1.0 CD A:ARG144 4.0 22.7 1.0 CA A:VAL88 4.2 24.2 1.0 C A:PRO87 4.2 17.8 1.0 CB A:PRO87 4.3 19.6 1.0 C A:VAL88 4.4 28.6 1.0 CB A:VAL88 4.4 23.4 1.0 CB A:ASP89 4.5 34.1 1.0 OD1 A:ASN145 4.5 27.2 1.0 CG A:ASN145 4.5 28.9 1.0 CG A:ASP89 4.6 38.8 1.0 CA A:ASP89 4.6 31.1 1.0 CG A:ARG144 4.7 21.2 1.0 CG1 A:VAL88 5.0 24.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment


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 the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:28.5 occ:1.00 O B:HOH483 3.0 31.9 1.0 N B:TYR192 3.2 19.8 1.0 NH1 B:ARG217 3.3 17.6 1.0 OE1 B:GLU193 3.6 23.5 0.5 CB B:TYR192 3.7 19.1 1.0 O B:TYR190 4.0 18.9 1.0 CA B:ASN191 4.1 19.4 1.0 CA B:TYR192 4.1 17.6 1.0 ND2 B:ASN191 4.1 21.9 1.0 C B:ASN191 4.1 17.9 1.0 CZ B:ARG217 4.4 17.7 1.0 CD B:GLU193 4.6 23.9 0.5 CG B:ASN191 4.6 22.4 1.0 OE2 B:GLU193 4.7 28.1 0.5 OD2 B:ASP215 4.8 22.6 1.0 NH2 B:ARG217 4.8 18.2 1.0 C B:TYR190 4.9 17.1 1.0 CB B:ASN191 5.0 20.5 1.0 N B:ASN191 5.0 17.3 1.0

M.F.Mesleh, J.B.Cross, J.Zhang, J.Kahmann, O.A.Andersen, J.Barker, R.K.Cheng, B.Felicetti, M.Wood, A.T.Hadfield, C.Scheich, T.I.Moy, Q.Yang, J.Shotwell, K.Nguyen, B.Lippa, R.Dolle, M.D.Ryan. Fragment-Based Discovery of Dna Gyrase Inhibitors Targeting the Atpase Subunit of Gyrb. Bioorg.Med.Chem.Lett. V. 26 1314 2016.
ISSN: ESSN 1464-3405
PubMed: 26786695
DOI: 10.1016/J.BMCL.2016.01.009