Bromine in PDB 3dn2: Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant

All present enzymatic activity of Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant:
3.2.1.17;

The structure of Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant, PDB code: 3dn2 was solved by L.Liu, B.W.Matthews, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.50 / 1.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	59.787, 59.787, 95.399, 90.00, 90.00, 120.00
R / Rfree (%)	18 / 21.5

The structure of Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant also contains other interesting chemical elements:

Fluorine

(F)

15 atoms

The binding sites of Bromine atom in the Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant (pdb code 3dn2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant, PDB code: 3dn2:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Br900 b:19.1 occ:0.29 BR1 A:BBF900 0.0 19.1 0.3 C4 A:BBF900 1.4 20.9 0.3 C3 A:BBF900 1.4 20.9 0.3 C6 A:BBF900 1.7 24.1 0.2 F4 A:BBF900 1.9 21.2 0.3 C1 A:BBF900 1.9 19.4 0.3 C1 A:BBF900 1.9 24.1 0.2 F6 A:BBF900 2.0 24.1 0.2 F3 A:BBF900 2.0 20.8 0.3 C5 A:BBF900 2.4 20.9 0.3 C2 A:BBF900 2.4 20.9 0.3 C5 A:BBF900 2.6 24.1 0.2 BR1 A:BBF900 2.7 24.1 0.2 C2 A:BBF900 2.8 19.3 0.3 SD A:MET102 2.8 12.7 1.0 C6 A:BBF900 2.9 19.2 0.3 C2 A:BBF900 2.9 24.1 0.2 F2 A:BBF900 3.0 19.2 0.3 F6 A:BBF900 3.1 19.3 0.3 C6 A:BBF900 3.1 20.9 0.3 C1 A:BBF900 3.1 21.0 0.3 F5 A:BBF900 3.3 20.6 0.3 C4 A:BBF900 3.3 24.1 0.2 F5 A:BBF900 3.4 24.1 0.2 F2 A:BBF900 3.4 21.0 0.3 C3 A:BBF900 3.5 24.1 0.2 CZ A:PHE153 3.6 11.2 1.0 CG A:MET102 3.7 11.1 1.0 CB A:MET102 3.7 10.6 1.0 F2 A:BBF900 3.8 24.1 0.2 CE2 A:PHE153 3.9 11.6 1.0 CA A:ALA99 3.9 9.2 1.0 CE A:MET102 4.0 13.0 1.0 C3 A:BBF900 4.1 19.3 0.3 C5 A:BBF900 4.1 19.2 0.3 F6 A:BBF900 4.3 21.2 0.3 O A:ALA99 4.3 9.3 1.0 CB A:ALA99 4.4 9.4 1.0 F4 A:BBF900 4.5 24.2 0.2 C4 A:BBF900 4.6 19.2 0.3 C A:ALA99 4.7 9.2 1.0 CG2 A:VAL111 4.7 28.0 0.7 F3 A:BBF900 4.7 24.1 0.2 CE1 A:PHE153 4.7 11.5 1.0 O A:ALA98 4.8 9.2 1.0 N A:ALA99 4.8 9.1 1.0 BR1 A:BBF900 4.9 20.8 0.3 CD1 A:LEU121 4.9 14.6 1.0

Bromine binding site 2 out of 3 in the Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Br900 b:24.1 occ:0.24 BR1 A:BBF900 0.0 24.1 0.2 F4 A:BBF900 1.0 21.2 0.3 C4 A:BBF900 1.8 20.9 0.3 C1 A:BBF900 1.9 24.1 0.2 CG2 A:VAL111 2.2 28.0 0.7 C5 A:BBF900 2.6 20.9 0.3 BR1 A:BBF900 2.7 19.1 0.3 C3 A:BBF900 2.7 20.9 0.3 C2 A:BBF900 2.8 24.1 0.2 C6 A:BBF900 2.8 24.1 0.2 F5 A:BBF900 2.8 20.6 0.3 F2 A:BBF900 3.0 24.1 0.2 F6 A:BBF900 3.0 24.1 0.2 F3 A:BBF900 3.0 20.8 0.3 F2 A:BBF900 3.1 19.2 0.3 C1 A:BBF900 3.4 19.4 0.3 CG1 A:VAL111 3.5 27.5 0.3 CB A:VAL111 3.5 27.5 0.3 CB A:VAL111 3.5 27.6 0.7 C2 A:BBF900 3.6 19.3 0.3 CE A:MET102 3.6 13.0 1.0 SD A:MET102 3.7 12.7 1.0 CB A:PHE114 3.7 20.1 1.0 C6 A:BBF900 3.8 20.9 0.3 CG A:PHE114 3.9 19.6 1.0 C2 A:BBF900 3.9 20.9 0.3 CD1 A:PHE114 4.1 20.5 1.0 C3 A:BBF900 4.1 24.1 0.2 C5 A:BBF900 4.1 24.1 0.2 C1 A:BBF900 4.3 21.0 0.3 CB A:MET102 4.4 10.6 1.0 CD2 A:PHE114 4.4 18.3 1.0 CG1 A:VAL111 4.4 28.0 0.7 CG2 A:VAL111 4.5 27.6 0.3 CA A:VAL111 4.5 27.5 0.3 CA A:VAL111 4.5 27.6 0.7 C6 A:BBF900 4.6 19.2 0.3 O A:VAL111 4.6 27.3 1.0 C4 A:BBF900 4.7 24.1 0.2 CD2 A:LEU118 4.7 17.8 1.0 C3 A:BBF900 4.7 19.3 0.3 CG A:MET102 4.8 11.1 1.0 F6 A:BBF900 4.9 21.2 0.3 CE1 A:PHE114 4.9 20.1 1.0 CG A:LEU118 4.9 16.0 1.0 F2 A:BBF900 5.0 21.0 0.3

Bromine binding site 3 out of 3 in the Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Bromopentafluorobenzene Binding in the Hydrophobic Cavity of T4 Lysozyme L99A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Br900 b:20.8 occ:0.31 BR1 A:BBF900 0.0 20.8 0.3 F4 A:BBF900 0.5 24.2 0.2 C5 A:BBF900 0.8 19.2 0.3 F5 A:BBF900 1.1 19.2 0.3 C4 A:BBF900 1.3 19.2 0.3 C4 A:BBF900 1.6 24.1 0.2 F4 A:BBF900 1.8 19.5 0.3 C1 A:BBF900 1.9 21.0 0.3 C6 A:BBF900 2.1 19.2 0.3 C3 A:BBF900 2.5 24.1 0.2 C3 A:BBF900 2.6 19.3 0.3 C5 A:BBF900 2.6 24.1 0.2 F3 A:BBF900 2.7 24.1 0.2 C6 A:BBF900 2.8 20.9 0.3 C2 A:BBF900 2.8 20.9 0.3 F5 A:BBF900 3.0 24.1 0.2 F6 A:BBF900 3.0 21.2 0.3 F2 A:BBF900 3.0 21.0 0.3 F6 A:BBF900 3.0 19.3 0.3 C1 A:BBF900 3.1 19.4 0.3 C2 A:BBF900 3.3 19.3 0.3 N A:TYR88 3.5 12.8 1.0 F3 A:BBF900 3.6 19.4 0.3 CA A:TYR88 3.7 13.0 1.0 CB A:ALA99 3.7 9.4 1.0 O A:LEU84 3.8 16.3 1.0 C2 A:BBF900 3.8 24.1 0.2 CB A:TYR88 3.8 13.5 1.0 C6 A:BBF900 3.9 24.1 0.2 CB A:VAL87 4.0 13.7 1.0 CG1 A:VAL87 4.0 13.6 1.0 C A:VAL87 4.1 13.2 1.0 C5 A:BBF900 4.1 20.9 0.3 C3 A:BBF900 4.1 20.9 0.3 CD2 A:LEU118 4.2 17.8 1.0 C1 A:BBF900 4.3 24.1 0.2 CD1 A:LEU91 4.3 11.1 1.0 CD1 A:TYR88 4.4 14.6 1.0 F2 A:BBF900 4.6 19.2 0.3 CA A:VAL87 4.6 13.4 1.0 CG A:TYR88 4.6 13.7 1.0 C4 A:BBF900 4.6 20.9 0.3 C A:LEU84 4.7 16.9 1.0 O A:VAL87 4.7 12.6 1.0 F2 A:BBF900 4.8 24.1 0.2 CB A:LEU84 4.8 18.0 1.0 CG2 A:ILE78 4.8 14.1 1.0 CA A:LEU84 4.8 17.9 1.0 BR1 A:BBF900 4.9 19.1 0.3 CA A:ALA99 4.9 9.2 1.0 F6 A:BBF900 5.0 24.1 0.2

L.Liu, W.A.Baase, B.W.Matthews. Halogenated Benzenes Bound Within A Non-Polar Cavity in T4 Lysozyme Provide Examples of I...S and I...Se Halogen-Bonding. J.Mol.Biol. V. 385 595 2009.
ISSN: ISSN 0022-2836
PubMed: 19014950
DOI: 10.1016/J.JMB.2008.10.086