Chlorine in PDB 2rbs: (R)(+)-3-Chloro-1-Phenyl-1-Propanol in Complex with T4 Lysozyme L99A/M102Q

All present enzymatic activity of (R)(+)-3-Chloro-1-Phenyl-1-Propanol in Complex with T4 Lysozyme L99A/M102Q:
3.2.1.17;

The structure of (R)(+)-3-Chloro-1-Phenyl-1-Propanol in Complex with T4 Lysozyme L99A/M102Q, PDB code: 2rbs was solved by A.P.Graves, S.E.Boyce, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.27 / 1.56
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.368, 60.368, 96.895, 90.00, 90.00, 120.00
R / Rfree (%)	18.3 / 20.5

The binding sites of Chlorine atom in the (R)(+)-3-Chloro-1-Phenyl-1-Propanol in Complex with T4 Lysozyme L99A/M102Q (pdb code 2rbs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the (R)(+)-3-Chloro-1-Phenyl-1-Propanol in Complex with T4 Lysozyme L99A/M102Q, PDB code: 2rbs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the (R)(+)-3-Chloro-1-Phenyl-1-Propanol in Complex with T4 Lysozyme L99A/M102Q


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of (R)(+)-3-Chloro-1-Phenyl-1-Propanol in Complex with T4 Lysozyme L99A/M102Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:13.1 occ:0.50 CLAB A:2691001 0.0 13.1 0.5 CLAB A:2691001 0.4 14.6 0.5 CAH A:2691001 1.8 12.6 0.5 CAH A:2691001 1.9 14.9 0.5 CAI A:2691001 2.7 14.6 0.5 CAI A:2691001 2.8 13.1 0.5 CAK A:2691001 3.2 12.3 0.5 CAK A:2691001 3.3 13.9 0.5 CG A:LEU118 3.5 12.7 1.0 CD2 A:LEU118 3.6 13.6 1.0 CB A:PHE114 3.7 13.7 1.0 N A:LEU118 3.7 11.1 1.0 CB A:SER117 3.7 12.1 1.0 CAJ A:2691001 3.8 12.1 0.5 CD1 A:LEU121 3.8 10.4 1.0 CAG A:2691001 3.9 12.2 0.5 O A:PHE114 3.9 13.6 1.0 CA A:LEU118 4.0 11.2 1.0 C A:SER117 4.1 11.3 1.0 CD2 A:LEU133 4.1 11.6 1.0 CAJ A:2691001 4.2 13.5 0.5 CD2 A:PHE114 4.2 14.1 1.0 CB A:LEU118 4.3 11.7 1.0 CAG A:2691001 4.3 14.1 0.5 CG A:PHE114 4.3 13.6 1.0 OAA A:2691001 4.5 10.7 0.5 OAA A:2691001 4.5 12.4 0.5 CA A:SER117 4.6 11.6 1.0 O A:SER117 4.6 11.7 1.0 CD1 A:LEU118 4.6 13.8 1.0 C A:PHE114 4.7 13.5 1.0 CA A:PHE114 4.8 13.7 1.0 CAF A:2691001 4.8 12.7 0.5 OG A:SER117 4.8 15.3 1.0 CAE A:2691001 5.0 12.3 0.5

Chlorine binding site 2 out of 2 in the (R)(+)-3-Chloro-1-Phenyl-1-Propanol in Complex with T4 Lysozyme L99A/M102Q


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of (R)(+)-3-Chloro-1-Phenyl-1-Propanol in Complex with T4 Lysozyme L99A/M102Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:14.6 occ:0.50 CLAB A:2691001 0.0 14.6 0.5 CLAB A:2691001 0.4 13.1 0.5 CAH A:2691001 1.8 14.9 0.5 CAH A:2691001 2.0 12.6 0.5 CAI A:2691001 2.7 14.6 0.5 CAI A:2691001 2.7 13.1 0.5 CAK A:2691001 3.1 12.3 0.5 CAK A:2691001 3.3 13.9 0.5 CB A:SER117 3.6 12.1 1.0 CD1 A:LEU121 3.7 10.4 1.0 CD2 A:LEU133 3.7 11.6 1.0 CB A:PHE114 3.9 13.7 1.0 CAJ A:2691001 3.9 12.1 0.5 N A:LEU118 3.9 11.1 1.0 CG A:LEU118 3.9 12.7 1.0 CD2 A:LEU118 4.0 13.6 1.0 CAG A:2691001 4.0 12.2 0.5 C A:SER117 4.1 11.3 1.0 CD2 A:PHE114 4.1 14.1 1.0 O A:PHE114 4.2 13.6 1.0 CA A:LEU118 4.2 11.2 1.0 CAJ A:2691001 4.2 13.5 0.5 OAA A:2691001 4.3 10.7 0.5 CG A:PHE114 4.4 13.6 1.0 CAG A:2691001 4.4 14.1 0.5 OAA A:2691001 4.4 12.4 0.5 CA A:SER117 4.5 11.6 1.0 O A:SER117 4.6 11.7 1.0 CB A:LEU118 4.6 11.7 1.0 OG A:SER117 4.6 15.3 1.0 OE1 A:GLN102 4.7 11.8 1.0 CG A:LEU121 4.9 8.8 1.0 CG A:LEU133 4.9 11.2 1.0 CAF A:2691001 5.0 12.7 0.5 C A:PHE114 5.0 13.5 1.0

A.P.Graves, D.M.Shivakumar, S.E.Boyce, M.P.Jacobson, D.A.Case, B.K.Shoichet. Rescoring Docking Hit Lists For Model Cavity Sites: Predictions and Experimental Testing. J.Mol.Biol. V. 377 914 2008.
ISSN: ISSN 0022-2836
PubMed: 18280498
DOI: 10.1016/J.JMB.2008.01.049