Bromine in PDB 4i7p: T4 Lysozyme L99A/M102H with 4-Bromoimidazole Bound

All present enzymatic activity of T4 Lysozyme L99A/M102H with 4-Bromoimidazole Bound:
3.2.1.17;

The structure of T4 Lysozyme L99A/M102H with 4-Bromoimidazole Bound, PDB code: 4i7p was solved by M.Merski, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.29 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.370, 75.400, 52.700, 90.00, 93.32, 90.00
R / Rfree (%)	17.9 / 20.4

The binding sites of Bromine atom in the T4 Lysozyme L99A/M102H with 4-Bromoimidazole Bound (pdb code 4i7p). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the T4 Lysozyme L99A/M102H with 4-Bromoimidazole Bound, PDB code: 4i7p:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the T4 Lysozyme L99A/M102H with 4-Bromoimidazole Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of T4 Lysozyme L99A/M102H with 4-Bromoimidazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:11.3 occ:1.00 BR01 A:ES3202 0.0 11.3 1.0 C02 A:ES3202 1.9 8.6 1.0 N06 A:ES3202 2.8 8.9 1.0 C03 A:ES3202 2.9 8.3 1.0 O A:LEU84 3.5 6.9 1.0 N A:TYR88 3.8 6.0 1.0 CB A:ALA99 3.8 5.7 1.0 C05 A:ES3202 3.9 10.0 1.0 CB A:VAL87 4.0 8.5 1.0 CG1 A:VAL87 4.0 8.8 1.0 CB A:TYR88 4.0 6.1 1.0 N04 A:ES3202 4.0 6.0 1.0 CA A:TYR88 4.1 4.9 1.0 CB A:LEU84 4.1 7.1 1.0 CD2 A:LEU84 4.3 9.0 1.0 C A:LEU84 4.3 5.4 1.0 CA A:LEU84 4.3 6.8 1.0 C A:VAL87 4.4 7.2 1.0 CD2 A:LEU118 4.5 7.7 1.0 CG2 A:ILE78 4.6 7.1 1.0 CD1 A:TYR88 4.7 4.7 1.0 CG A:LEU84 4.7 7.6 1.0 CA A:VAL87 4.8 8.1 1.0 CD1 A:ILE78 4.8 6.0 1.0 CD1 A:LEU91 4.9 6.5 1.0 CG A:TYR88 4.9 4.3 1.0 CA A:ALA99 5.0 3.1 1.0 CG1 A:ILE78 5.0 2.6 1.0

Bromine binding site 2 out of 2 in the T4 Lysozyme L99A/M102H with 4-Bromoimidazole Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of T4 Lysozyme L99A/M102H with 4-Bromoimidazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Br202 b:11.0 occ:1.00 BR01 B:ES3202 0.0 11.0 1.0 C02 B:ES3202 1.9 9.0 1.0 N06 B:ES3202 2.8 8.7 1.0 C03 B:ES3202 2.9 9.4 1.0 O B:LEU84 3.5 7.0 1.0 N B:TYR88 3.7 5.3 1.0 CB B:ALA99 3.9 4.5 1.0 C05 B:ES3202 3.9 9.1 1.0 CG1 B:VAL87 4.0 8.7 1.0 CB B:TYR88 4.0 6.4 1.0 N04 B:ES3202 4.0 7.1 1.0 CA B:TYR88 4.0 5.8 1.0 CB B:VAL87 4.1 8.3 1.0 CB B:LEU84 4.1 7.8 1.0 CD2 B:LEU84 4.2 8.8 1.0 C B:LEU84 4.2 7.5 1.0 CA B:LEU84 4.2 7.5 1.0 C B:VAL87 4.4 5.1 1.0 CG2 B:ILE78 4.5 8.1 1.0 CD2 B:LEU118 4.6 12.0 1.0 CD1 B:TYR88 4.7 6.6 1.0 CG B:LEU84 4.7 7.2 1.0 CD1 B:LEU91 4.8 7.7 1.0 CA B:VAL87 4.8 7.8 1.0 CG B:TYR88 4.9 4.5 1.0 CD1 B:ILE78 4.9 4.7 1.0

M.Merski, B.K.Shoichet. The Impact of Introducing A Histidine Into An Apolar Cavity Site on Docking and Ligand Recognition. J.Med.Chem. V. 56 2874 2013.
ISSN: ISSN 0022-2623
PubMed: 23473072
DOI: 10.1021/JM301823G