Chlorine in PDB 2ray: Beta-Chlorophenetole in Complex with T4 Lysozyme L99A

All present enzymatic activity of Beta-Chlorophenetole in Complex with T4 Lysozyme L99A:
3.2.1.17;

The structure of Beta-Chlorophenetole in Complex with T4 Lysozyme L99A, PDB code: 2ray 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)	52.34 / 1.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.462, 60.462, 96.004, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 21.2

The binding sites of Chlorine atom in the Beta-Chlorophenetole in Complex with T4 Lysozyme L99A (pdb code 2ray). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Beta-Chlorophenetole in Complex with T4 Lysozyme L99A, PDB code: 2ray:

Chlorine binding site 1 out of 1 in the Beta-Chlorophenetole in Complex with T4 Lysozyme L99A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Beta-Chlorophenetole in Complex with T4 Lysozyme L99A within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl2001 b:17.9 occ:1.00 CLAA X:2582001 0.0 17.9 1.0 CAG X:2582001 1.8 20.7 1.0 CAH X:2582001 2.7 20.4 1.0 OAI X:2582001 3.1 19.2 1.0 CB X:SER117 3.5 17.4 1.0 N X:LEU118 3.5 16.3 1.0 CD2 X:LEU118 3.6 16.8 1.0 CG X:LEU118 3.7 17.2 1.0 CD1 X:LEU121 3.7 18.6 1.0 CB X:PHE114 3.7 24.5 1.0 C X:SER117 3.9 17.0 1.0 CA X:LEU118 3.9 16.9 1.0 CD2 X:LEU133 3.9 17.0 1.0 O X:PHE114 4.0 22.8 1.0 CAJ X:2582001 4.2 18.5 1.0 CA X:SER117 4.3 17.3 1.0 O X:SER117 4.3 16.7 1.0 CB X:LEU118 4.4 16.4 1.0 CD2 X:PHE114 4.4 24.0 1.0 CG X:PHE114 4.4 24.0 1.0 OG X:SER117 4.7 19.9 1.0 CG X:LEU121 4.7 16.6 1.0 C X:PHE114 4.9 24.1 1.0 CD1 X:LEU118 4.9 17.8 1.0 CA X:PHE114 4.9 24.9 1.0 O X:VAL111 5.0 32.4 1.0 CG X:LEU133 5.0 14.0 1.0 CAE X:2582001 5.0 19.1 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