Chlorine in PDB 5d7d: Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand

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

The structure of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand, PDB code: 5d7d was solved by J.Zhang, Q.Yang, J.B.Cross, J.A.C.Romero, M.D.Ryan, B.Lippa, R.E.Dolle, O.A.Andersen, J.Barker, R.K.Cheng, J.Kahmann, B.Felicetti, M.Wood, C.Scheich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.10 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	143.300, 55.446, 51.029, 90.00, 100.95, 90.00
R / Rfree (%)	16.5 / 19.5

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

Magnesium

(Mg)

7 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand (pdb code 5d7d). 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 Ligand, PDB code: 5d7d:
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 Ligand


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 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:37.4 occ:1.00 O A:HOH523 2.7 56.4 1.0 NE A:ARG144 3.1 27.4 1.0 N A:VAL88 3.3 23.2 1.0 ND2 A:ASN145 3.6 29.5 1.0 CG2 A:VAL88 3.6 30.8 1.0 NH2 A:ARG144 3.8 32.5 1.0 N A:ASP89 3.8 29.3 1.0 CZ A:ARG144 3.9 28.2 1.0 CD A:ARG144 3.9 26.2 1.0 CA A:PRO87 3.9 23.0 1.0 CB A:PRO87 4.1 26.5 1.0 CA A:VAL88 4.1 24.5 1.0 OD1 A:ASP89 4.1 53.8 1.0 C A:PRO87 4.2 22.1 1.0 CB A:ASP89 4.4 36.1 1.0 C A:VAL88 4.4 27.9 1.0 OD1 A:ASN145 4.4 32.4 1.0 CB A:VAL88 4.4 25.9 1.0 CG A:ASN145 4.4 30.6 1.0 CA A:ASP89 4.6 32.6 1.0 CG A:ARG144 4.7 27.0 1.0 CG A:ASP89 4.8 47.0 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 Ligand


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 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:36.5 occ:1.00 O B:HOH455 3.1 44.9 1.0 NE B:ARG144 3.2 25.1 1.0 N B:VAL88 3.2 21.6 1.0 N B:ASP89 3.5 27.3 1.0 CG2 B:VAL88 3.6 26.8 1.0 ND2 B:ASN145 3.6 31.2 1.0 NH2 B:ARG144 3.9 29.4 1.0 CA B:PRO87 3.9 21.4 1.0 CZ B:ARG144 4.0 27.8 1.0 CD B:ARG144 4.1 21.3 1.0 CA B:VAL88 4.1 22.6 1.0 C B:PRO87 4.1 19.4 1.0 CB B:PRO87 4.1 22.5 1.0 CB B:ASP89 4.1 30.2 0.5 CB B:ASP89 4.2 29.7 0.5 C B:VAL88 4.2 25.3 1.0 OD1 B:ASP89 4.2 31.0 0.5 CA B:ASP89 4.3 29.8 0.5 CA B:ASP89 4.4 30.1 0.5 CB B:VAL88 4.4 24.4 1.0 OD1 B:ASN145 4.6 32.6 1.0 CG B:ASN145 4.6 32.8 1.0 CG B:ASP89 4.7 32.6 0.5 CG B:ARG144 4.9 22.6 1.0

J.Zhang, Q.Yang, J.A.Romero, J.Cross, B.Wang, K.M.Poutsiaka, F.Epie, D.Bevan, Y.Wu, T.Moy, A.Daniel, B.Chamberlain, N.Carter, J.Shotwell, A.Arya, V.Kumar, J.Silverman, K.Nguyen, C.A.Metcalf, D.Ryan, B.Lippa, R.E.Dolle. Discovery of Indazole Derivatives As A Novel Class of Bacterial Gyrase B Inhibitors. Acs Med.Chem.Lett. V. 6 1080 2015.
ISSN: ISSN 1948-5875
PubMed: 26487916
DOI: 10.1021/ACSMEDCHEMLETT.5B00266