Bromine in PDB 4i7t: T4 Lysozyme L99A/M102H with 2-Bromo-5-Hydroxybenzaldehyde Bound

All present enzymatic activity of T4 Lysozyme L99A/M102H with 2-Bromo-5-Hydroxybenzaldehyde Bound:
3.2.1.17;

The structure of T4 Lysozyme L99A/M102H with 2-Bromo-5-Hydroxybenzaldehyde Bound, PDB code: 4i7t 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)	47.99 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.060, 75.810, 52.710, 90.00, 93.11, 90.00
R / Rfree (%)	17.5 / 19.9

The binding sites of Bromine atom in the T4 Lysozyme L99A/M102H with 2-Bromo-5-Hydroxybenzaldehyde Bound (pdb code 4i7t). 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 2-Bromo-5-Hydroxybenzaldehyde Bound, PDB code: 4i7t:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the T4 Lysozyme L99A/M102H with 2-Bromo-5-Hydroxybenzaldehyde 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 2-Bromo-5-Hydroxybenzaldehyde Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:24.1 occ:0.70 BR1 A:1DW202 0.0 24.1 0.7 CAI A:1DW202 1.9 13.4 0.7 OAA A:1DW202 2.5 33.0 0.7 CAF A:1DW202 2.8 15.5 0.7 CAJ A:1DW202 2.8 15.8 0.7 CAD A:1DW202 3.1 26.8 0.7 O A:LEU84 3.5 10.0 1.0 N A:TYR88 3.6 7.1 1.0 CA A:TYR88 3.8 6.5 1.0 CB A:TYR88 3.9 8.3 1.0 CB A:VAL87 3.9 11.3 1.0 CG1 A:VAL87 4.0 12.1 1.0 CB A:ALA99 4.1 5.4 1.0 CAG A:1DW202 4.1 10.8 0.7 CAE A:1DW202 4.1 17.9 0.7 C A:VAL87 4.2 9.9 1.0 CD2 A:LEU84 4.2 11.8 1.0 CB A:LEU84 4.3 8.1 1.0 C A:LEU84 4.3 10.6 1.0 CA A:LEU84 4.4 10.2 1.0 CD2 A:LEU118 4.4 15.3 1.0 CD1 A:TYR88 4.6 8.2 1.0 CAH A:1DW202 4.7 12.2 0.7 CD1 A:LEU91 4.7 7.8 1.0 CA A:VAL87 4.7 10.2 1.0 CG2 A:ILE78 4.7 7.9 1.0 CG A:TYR88 4.8 6.7 1.0 CG A:LEU84 4.9 9.7 1.0 O A:VAL87 4.9 8.8 1.0

Bromine binding site 2 out of 2 in the T4 Lysozyme L99A/M102H with 2-Bromo-5-Hydroxybenzaldehyde 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 2-Bromo-5-Hydroxybenzaldehyde Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Br202 b:17.9 occ:0.70 BR1 B:1DW202 0.0 17.9 0.7 CAI B:1DW202 1.9 5.6 0.7 OAA B:1DW202 2.5 22.8 0.7 CAJ B:1DW202 2.8 8.1 0.7 CAF B:1DW202 2.8 10.9 0.7 CAD B:1DW202 3.1 15.3 0.7 O B:LEU84 3.6 9.5 1.0 N B:TYR88 3.7 7.2 1.0 CB B:TYR88 4.0 7.1 1.0 CA B:TYR88 4.0 6.9 1.0 CB B:ALA99 4.1 7.3 1.0 CAG B:1DW202 4.1 5.1 0.7 CAE B:1DW202 4.1 12.1 0.7 CB B:VAL87 4.2 9.8 1.0 CD2 B:LEU84 4.2 9.8 1.0 CB B:LEU84 4.2 8.9 1.0 CA B:LEU84 4.3 8.9 1.0 CG1 B:VAL87 4.3 11.3 1.0 C B:LEU84 4.3 9.4 1.0 C B:VAL87 4.4 5.7 1.0 CD2 B:LEU118 4.4 19.2 1.0 CAH B:1DW202 4.7 8.6 0.7 CD1 B:LEU91 4.7 8.9 1.0 CD1 B:TYR88 4.7 8.3 1.0 CG B:LEU84 4.8 8.0 1.0 CG2 B:ILE78 4.8 7.8 1.0 CG B:TYR88 4.8 6.0 1.0 CA B:VAL87 4.9 6.9 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