Fluorine 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:

Bromine

(Br)

1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where determined in the 2,6-Difluorobenzylbromide Complex with T4 Lysozyme L99A, PDB code: 2rb0:
Jump to Fluorine binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1001 b:22.0 occ:0.70 FAA X:2601001 0.0 22.0 0.7 CAH X:2601001 1.3 23.1 0.7 CAE X:2601001 2.4 22.9 0.7 CAJ X:2601001 2.4 24.0 0.7 CAG X:2601001 2.9 25.3 0.7 BRAC X:2601001 3.5 30.5 0.7 O X:ALA99 3.6 16.3 1.0 CAI X:2601001 3.6 23.7 0.7 CAD X:2601001 3.6 22.8 0.7 CG2 X:VAL103 3.7 18.9 1.0 CB X:MET102 3.8 17.6 1.0 CG1 X:VAL111 4.0 29.4 0.5 CAF X:2601001 4.1 23.3 0.7 CG2 X:VAL111 4.2 29.6 0.5 CB X:VAL111 4.2 29.5 0.5 SD X:MET102 4.3 18.8 1.0 CA X:ALA99 4.4 15.9 1.0 C X:ALA99 4.4 16.0 1.0 N X:VAL103 4.5 17.8 1.0 CG X:MET102 4.6 17.7 1.0 CB X:ALA99 4.6 16.1 1.0 FAB X:2601001 4.7 23.8 0.7 CE X:MET102 4.8 18.2 1.0 CA X:MET102 4.9 17.5 1.0 CD2 X:LEU84 4.9 19.8 1.0 C X:MET102 5.0 17.4 1.0 CB X:VAL103 5.0 18.7 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 2,6-Difluorobenzylbromide Complex with T4 Lysozyme L99A within 5.0Å range: probe atom residue distance (Å) B Occ X:F1001 b:23.8 occ:0.70 FAB X:2601001 0.0 23.8 0.7 CAI X:2601001 1.3 23.7 0.7 CAF X:2601001 2.4 23.3 0.7 CAJ X:2601001 2.4 24.0 0.7 CAG X:2601001 2.9 25.3 0.7 CD1 X:LEU121 3.3 19.5 1.0 CG1 X:VAL87 3.4 17.0 1.0 CAH X:2601001 3.6 23.1 0.7 CAD X:2601001 3.6 22.8 0.7 CD2 X:LEU118 3.7 19.2 1.0 CD1 X:LEU91 4.0 17.3 1.0 BRAC X:2601001 4.1 30.5 0.7 CAE X:2601001 4.1 22.9 0.7 CB X:VAL87 4.2 17.5 1.0 CE1 X:PHE153 4.2 17.9 1.0 CZ X:PHE153 4.3 17.8 1.0 CB X:ALA99 4.3 16.1 1.0 CB X:LEU121 4.4 18.3 1.0 CG X:LEU121 4.4 18.5 1.0 FAA X:2601001 4.7 22.0 0.7 CG X:LEU118 4.8 18.7 1.0 CG X:LEU91 4.9 17.8 1.0 C X:VAL87 5.0 17.3 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