Chlorine in PDB 5jws: T4 Lysozyme L99A with 1-Hydro-2-Ethyl-1,2-Azaborine Bound

All present enzymatic activity of T4 Lysozyme L99A with 1-Hydro-2-Ethyl-1,2-Azaborine Bound:
3.2.1.17;

The structure of T4 Lysozyme L99A with 1-Hydro-2-Ethyl-1,2-Azaborine Bound, PDB code: 5jws 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)	31.87 / 1.65
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.130, 60.130, 95.610, 90.00, 90.00, 120.00
R / Rfree (%)	19.4 / 23.3

The binding sites of Chlorine atom in the T4 Lysozyme L99A with 1-Hydro-2-Ethyl-1,2-Azaborine Bound (pdb code 5jws). 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 with 1-Hydro-2-Ethyl-1,2-Azaborine Bound, PDB code: 5jws:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the T4 Lysozyme L99A with 1-Hydro-2-Ethyl-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 with 1-Hydro-2-Ethyl-1,2-Azaborine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:24.7 occ:1.00 O A:HOH594 2.8 20.5 1.0 N A:ARG145 3.0 9.1 1.0 O A:HOH498 3.1 39.1 1.0 C A:THR142 3.3 8.1 1.0 N A:ASN144 3.4 9.1 1.0 CA A:THR142 3.5 11.3 1.0 CB A:THR142 3.5 11.1 1.0 O A:THR142 3.6 8.8 1.0 CB A:ARG145 3.6 9.4 1.0 N A:PRO143 3.8 8.6 1.0 CB A:ASN144 3.8 8.6 1.0 CA A:ASN144 3.8 8.6 1.0 C A:ASN144 3.9 8.1 1.0 CA A:ARG145 3.9 7.9 1.0 C A:PRO143 4.2 9.2 1.0 CG2 A:THR142 4.2 7.4 1.0 CD A:PRO143 4.3 11.2 1.0 O A:HOH361 4.6 16.5 1.0 CA A:PRO143 4.6 7.8 1.0 OG1 A:THR142 4.7 10.9 1.0 CG A:ASN144 4.8 17.2 1.0 N A:THR142 4.9 9.5 1.0 N A:ALA146 4.9 7.9 1.0 C A:ARG145 5.0 9.0 1.0

Chlorine binding site 2 out of 2 in the T4 Lysozyme L99A with 1-Hydro-2-Ethyl-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 with 1-Hydro-2-Ethyl-1,2-Azaborine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:24.7 occ:1.00 O A:ALA49 2.8 12.2 1.0 NE2 A:GLN69 2.9 13.6 1.0 C A:ALA49 3.7 9.0 1.0 O A:HOH320 3.8 13.3 1.0 O A:HOH403 3.8 17.0 1.0 CA A:ALA49 3.8 9.2 1.0 CD2 A:LEU66 3.9 16.2 1.0 CD A:GLN69 4.0 11.6 1.0 O A:HOH406 4.0 16.5 1.0 CB A:ALA49 4.1 10.9 1.0 OE1 A:GLN69 4.2 13.1 1.0 N A:ILE50 5.0 10.2 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