Bromine in PDB 3u2d: S. Aureus Gyrb Atpase Domain in Complex with Small Molecule Inhibitor

All present enzymatic activity of S. Aureus Gyrb Atpase Domain in Complex with Small Molecule Inhibitor:
5.99.1.3;

The structure of S. Aureus Gyrb Atpase Domain in Complex with Small Molecule Inhibitor, PDB code: 3u2d was solved by P.A.Boriack-Sjodin, D.B.Prince, 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)	51.77 / 1.85
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	143.487, 55.646, 51.103, 90.00, 100.38, 90.00
R / Rfree (%)	20.1 / 23.2

The structure of S. Aureus Gyrb Atpase Domain in Complex with Small Molecule Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Bromine atom in the S. Aureus Gyrb Atpase Domain in Complex with Small Molecule Inhibitor (pdb code 3u2d). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the S. Aureus Gyrb Atpase Domain in Complex with Small Molecule Inhibitor, PDB code: 3u2d:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the S. Aureus Gyrb Atpase Domain in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of S. Aureus Gyrb Atpase Domain in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:24.5 occ:1.00 BR A:08B1 0.0 24.5 1.0 C3 A:08B1 1.9 22.3 1.0 C2 A:08B1 2.9 21.4 1.0 C4 A:08B1 2.9 21.5 1.0 C1 A:08B1 3.4 20.8 1.0 ND2 A:ASN54 3.8 26.0 1.0 CG1 A:ILE175 3.9 20.7 1.0 N6 A:08B1 4.1 21.2 1.0 C5 A:08B1 4.1 21.7 1.0 CG A:ASN54 4.1 24.5 1.0 CB A:ASN54 4.1 22.2 1.0 CD1 A:ILE86 4.2 20.1 1.0 CG2 A:ILE51 4.3 20.0 1.0 CD1 A:ILE51 4.3 19.7 1.0 CD1 A:ILE175 4.3 21.0 1.0 CD2 A:LEU103 4.4 21.6 1.0 O A:ILE51 4.7 20.8 1.0 O A:HOH346 4.8 36.7 1.0 OD1 A:ASN54 4.8 28.2 1.0 CA A:ILE51 4.9 20.6 1.0 CG2 A:THR173 4.9 19.7 1.0 O A:HOH391 4.9 40.7 1.0

Bromine binding site 2 out of 2 in the S. Aureus Gyrb Atpase Domain in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of S. Aureus Gyrb Atpase Domain in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br2 b:30.6 occ:1.00 BR B:08B2 0.0 30.6 1.0 C3 B:08B2 1.9 29.1 1.0 C2 B:08B2 2.9 27.9 1.0 C4 B:08B2 2.9 28.5 1.0 C1 B:08B2 3.4 27.6 1.0 ND2 B:ASN54 3.7 26.5 1.0 CG1 B:ILE175 3.7 22.4 1.0 N6 B:08B2 4.0 27.8 1.0 CD1 B:ILE175 4.0 22.7 1.0 C5 B:08B2 4.1 28.5 1.0 CB B:ASN54 4.1 22.6 1.0 CD1 B:ILE51 4.2 20.4 1.0 CG B:ASN54 4.2 25.0 1.0 CD1 B:ILE86 4.3 18.8 1.0 CG2 B:ILE51 4.3 21.4 1.0 CD2 B:LEU103 4.6 22.9 1.0 O B:ILE51 4.7 21.6 1.0 CB B:ILE175 4.8 21.4 1.0 O B:HOH248 4.9 37.7 1.0 CA B:ILE51 4.9 22.0 1.0 CG2 B:THR173 5.0 21.0 1.0

A.E.Eakin, O.Green, N.Hales, G.K.Walkup, S.Bist, A.Singh, G.Mullen, J.Bryant, K.Embrey, N.Gao, A.Breeze, D.Timms, B.Andrews, M.Uria-Nickelsen, J.Demeritt, J.T.Loch, K.Hull, A.Blodgett, R.N.Illingworth, B.Prince, P.A.Boriack-Sjodin, S.Hauck, L.J.Macpherson, H.Ni, B.Sherer. Pyrrolamide Dna Gyrase Inhibitors: Fragment-Based Nuclear Magnetic Resonance Screening to Identify Antibacterial Agents. Antimicrob.Agents Chemother. V. 56 1240 2012.
ISSN: ISSN 0066-4804
PubMed: 22183167
DOI: 10.1128/AAC.05485-11