Bromine in PDB 3srs: S. Aureus Dihydrofolate Reductase Complexed with Novel 7-Aryl-2,4- Diaminoquinazolines

All present enzymatic activity of S. Aureus Dihydrofolate Reductase Complexed with Novel 7-Aryl-2,4- Diaminoquinazolines:
1.5.1.3;

The structure of S. Aureus Dihydrofolate Reductase Complexed with Novel 7-Aryl-2,4- Diaminoquinazolines, PDB code: 3srs was solved by M.Hilgers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.15 / 1.70
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	79.302, 79.302, 107.373, 90.00, 90.00, 120.00
R / Rfree (%)	18.8 / 22.2

The binding sites of Bromine atom in the S. Aureus Dihydrofolate Reductase Complexed with Novel 7-Aryl-2,4- Diaminoquinazolines (pdb code 3srs). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the S. Aureus Dihydrofolate Reductase Complexed with Novel 7-Aryl-2,4- Diaminoquinazolines, PDB code: 3srs:

Bromine binding site 1 out of 1 in the S. Aureus Dihydrofolate Reductase Complexed with Novel 7-Aryl-2,4- Diaminoquinazolines


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of S. Aureus Dihydrofolate Reductase Complexed with Novel 7-Aryl-2,4- Diaminoquinazolines within 5.0Å range: probe atom residue distance (Å) B Occ X:Br168 b:32.4 occ:1.00 BR X:M23168 0.0 32.4 1.0 C18 X:M23168 1.9 25.3 1.0 C19 X:M23168 2.8 23.7 1.0 C17 X:M23168 2.9 23.8 1.0 C14 X:M23168 4.1 18.1 1.0 CD1 X:LEU29 4.1 22.0 1.0 C16 X:M23168 4.2 25.1 1.0 CD2 X:LEU55 4.4 25.4 1.0 CG X:LEU29 4.6 21.7 1.0 C15 X:M23168 4.7 23.8 1.0

X.Li, M.Hilgers, M.Cunningham, Z.Chen, M.Trzoss, J.Zhang, L.Kohnen, T.Lam, C.Creighton, K.G C, K.Nelson, B.Kwan, M.Stidham, V.Brown-Driver, K.J.Shaw, J.Finn. Structure-Based Design of New Dhfr-Based Antibacterial Agents: 7-Aryl-2,4-Diaminoquinazolines. Bioorg.Med.Chem.Lett. V. 21 5171 2011.
ISSN: ISSN 0960-894X
PubMed: 21831637
DOI: 10.1016/J.BMCL.2011.07.059