Chlorine in PDB 5jwu: T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-Azaborine Bound

All present enzymatic activity of T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-Azaborine Bound:
3.2.1.17;

The structure of T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-Azaborine Bound, PDB code: 5jwu was solved by H.Lee, M.Fischer, B.K.Shoichet, S.-Y.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.84 / 1.70
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.100, 60.100, 96.770, 90.00, 90.00, 120.00
R / Rfree (%)	22.6 / 25.1

The binding sites of Chlorine atom in the T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-Azaborine Bound (pdb code 5jwu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-Azaborine Bound, PDB code: 5jwu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-Azaborine Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-Azaborine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:40.6 occ:1.00 O A:ALA49 2.9 23.1 1.0 NE2 A:GLN69 3.0 26.8 1.0 O A:HOH312 3.6 30.8 1.0 C A:ALA49 3.7 24.4 1.0 CA A:ALA49 3.8 21.5 1.0 CD A:GLN69 3.9 27.7 1.0 O A:HOH384 4.0 35.4 1.0 CD2 A:LEU66 4.1 28.5 1.0 O A:HOH349 4.1 36.3 1.0 OE1 A:GLN69 4.1 28.2 1.0 CB A:ALA49 4.2 22.6 1.0 N A:ILE50 5.0 27.2 1.0

Chlorine binding site 2 out of 2 in the T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-Azaborine Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-Azaborine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:49.4 occ:1.00 O A:HOH353 2.8 28.0 1.0 ND2 A:ASN132 3.1 30.0 1.0 NZ A:LYS135 3.5 38.2 1.0 CB A:ASN132 3.7 24.5 1.0 CA A:ASN132 3.8 24.4 1.0 CG A:ASN132 3.9 25.7 1.0 CD A:LYS135 4.1 33.2 1.0 N A:ASN132 4.1 24.6 1.0 CE A:LYS135 4.2 33.7 1.0 CE A:MET120 4.4 31.6 1.0 CG1 A:VAL131 4.4 29.7 1.0 C A:VAL131 4.6 24.2 1.0 O A:GLU128 4.7 24.6 1.0 O A:VAL131 4.9 26.7 1.0

H.Lee, M.Fischer, B.K.Shoichet, S.Y.Liu. Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics. J.Am.Chem.Soc. V. 138 12021 2016.
ISSN: ESSN 1520-5126
PubMed: 27603116
DOI: 10.1021/JACS.6B06566