Bromine in PDB 2rb0: 2,6-Difluorobenzylbromide Complex with T4 Lysozyme L99A

All present enzymatic activity of 2,6-Difluorobenzylbromide Complex with T4 Lysozyme L99A:
3.2.1.17;

The structure of 2,6-Difluorobenzylbromide Complex with T4 Lysozyme L99A, PDB code: 2rb0 was solved by A.P.Graves, S.E.Boyce, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.20 / 1.84
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.287, 60.287, 96.861, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 23.3

The structure of 2,6-Difluorobenzylbromide Complex with T4 Lysozyme L99A also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Bromine atom in the 2,6-Difluorobenzylbromide Complex with T4 Lysozyme L99A (pdb code 2rb0). 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 2,6-Difluorobenzylbromide Complex with T4 Lysozyme L99A, PDB code: 2rb0:

Bromine binding site 1 out of 1 in the 2,6-Difluorobenzylbromide Complex with T4 Lysozyme L99A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of 2,6-Difluorobenzylbromide Complex with T4 Lysozyme L99A within 5.0Å range: probe atom residue distance (Å) B Occ X:Br1001 b:30.5 occ:0.70 BRAC X:2601001 0.0 30.5 0.7 CAG X:2601001 2.0 25.3 0.7 CAJ X:2601001 2.9 24.0 0.7 FAA X:2601001 3.5 22.0 0.7 CAH X:2601001 3.6 23.1 0.7 CAI X:2601001 3.9 23.7 0.7 CD2 X:LEU118 3.9 19.2 1.0 CB X:PHE114 3.9 23.9 1.0 CG X:LEU118 4.0 18.7 1.0 SD X:MET102 4.0 18.8 1.0 FAB X:2601001 4.1 23.8 0.7 CE X:MET102 4.2 18.2 1.0 CD2 X:LEU133 4.2 16.1 1.0 CD1 X:LEU121 4.2 19.5 1.0 CG X:PHE114 4.3 23.9 1.0 CD2 X:PHE114 4.4 23.9 1.0 CB X:SER117 4.7 19.1 1.0 O X:PHE114 4.8 23.4 1.0 CAE X:2601001 4.8 22.9 0.7 N X:LEU118 4.8 18.2 1.0 CD1 X:LEU118 4.9 19.2 1.0 CA X:LEU118 5.0 18.1 1.0

A.P.Graves, D.M.Shivakumar, S.E.Boyce, M.P.Jacobson, D.A.Case, B.K.Shoichet. Rescoring Docking Hit Lists For Model Cavity Sites: Predictions and Experimental Testing. J.Mol.Biol. V. 377 914 2008.
ISSN: ISSN 0022-2836
PubMed: 18280498
DOI: 10.1016/J.JMB.2008.01.049