Chlorine in PDB 2oty: 1,2-Dichlorobenzene in Complex with T4 Lysozyme L99A

All present enzymatic activity of 1,2-Dichlorobenzene in Complex with T4 Lysozyme L99A:
3.2.1.17;

The structure of 1,2-Dichlorobenzene in Complex with T4 Lysozyme L99A, PDB code: 2oty was solved by A.P.Graves, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.13 / 1.83
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.210, 60.210, 97.031, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 23.5

The binding sites of Chlorine atom in the 1,2-Dichlorobenzene in Complex with T4 Lysozyme L99A (pdb code 2oty). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the 1,2-Dichlorobenzene in Complex with T4 Lysozyme L99A, PDB code: 2oty:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the 1,2-Dichlorobenzene 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 1,2-Dichlorobenzene in Complex with T4 Lysozyme L99A within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl305 b:14.6 occ:0.50 CL1 X:YAN305 0.0 14.6 0.5 CAE X:YAN305 1.7 19.9 0.5 CAG X:YAN305 1.7 14.6 0.5 CL1 X:YAN305 1.9 19.7 0.5 CAG X:YAN305 2.0 19.7 0.5 CAE X:YAN305 2.7 14.1 0.5 CAH X:YAN305 2.7 14.5 0.5 CAC X:YAN305 3.0 19.4 0.5 CL2 X:YAN305 3.2 15.4 0.5 CAH X:YAN305 3.3 19.9 0.5 CG1 X:ILE78 3.6 14.9 1.0 CD1 X:ILE78 3.6 14.9 1.0 CG2 X:VAL103 3.6 12.8 1.0 CD1 X:LEU84 3.9 18.3 1.0 CB X:LEU84 3.9 16.7 1.0 CAC X:YAN305 4.0 14.3 0.5 CAF X:YAN305 4.0 14.3 0.5 CG2 X:ILE78 4.0 14.6 1.0 CAD X:YAN305 4.0 19.5 0.5 CD2 X:LEU84 4.0 17.7 1.0 CB X:ALA99 4.1 9.5 1.0 CG X:LEU84 4.1 17.3 1.0 CAF X:YAN305 4.2 19.6 0.5 O X:ALA99 4.3 9.0 1.0 CB X:ILE78 4.4 15.1 1.0 CL2 X:YAN305 4.5 20.6 0.5 CAD X:YAN305 4.5 14.4 0.5 C X:ALA99 4.6 9.3 1.0 CG1 X:VAL111 4.7 22.1 1.0 CA X:ALA99 4.7 9.4 1.0 CA X:LEU84 4.9 16.5 1.0 O X:LEU84 5.0 15.2 1.0

Chlorine binding site 2 out of 4 in the 1,2-Dichlorobenzene 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 2 of 1,2-Dichlorobenzene in Complex with T4 Lysozyme L99A within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl305 b:19.7 occ:0.50 CL1 X:YAN305 0.0 19.7 0.5 CL2 X:YAN305 1.4 15.4 0.5 CAG X:YAN305 1.7 19.7 0.5 CAH X:YAN305 1.9 14.5 0.5 CL1 X:YAN305 1.9 14.6 0.5 CAG X:YAN305 2.1 14.6 0.5 CAE X:YAN305 2.7 19.9 0.5 CAH X:YAN305 2.7 19.9 0.5 CL2 X:YAN305 3.2 20.6 0.5 CAF X:YAN305 3.2 14.3 0.5 CAE X:YAN305 3.5 14.1 0.5 O X:LEU84 3.6 15.2 1.0 CB X:LEU84 3.9 16.7 1.0 CB X:TYR88 4.0 11.6 1.0 CAC X:YAN305 4.0 19.4 0.5 CAF X:YAN305 4.0 19.6 0.5 N X:TYR88 4.1 11.6 1.0 CB X:ALA99 4.1 9.5 1.0 CA X:LEU84 4.2 16.5 1.0 C X:LEU84 4.2 15.8 1.0 CAD X:YAN305 4.2 14.4 0.5 CD2 X:LEU84 4.2 17.7 1.0 CG2 X:ILE78 4.3 14.6 1.0 CA X:TYR88 4.3 11.4 1.0 CAC X:YAN305 4.3 14.3 0.5 CAD X:YAN305 4.5 19.5 0.5 CG X:LEU84 4.5 17.3 1.0 CD2 X:LEU118 4.5 14.9 1.0 CB X:VAL87 4.6 12.3 1.0 CD1 X:TYR88 4.6 12.9 1.0 CG X:TYR88 4.8 12.6 1.0 CG1 X:ILE78 4.9 14.9 1.0 CD1 X:ILE78 4.9 14.9 1.0 CD1 X:LEU84 4.9 18.3 1.0 CG X:LEU118 4.9 13.9 1.0 C X:VAL87 4.9 11.6 1.0

Chlorine binding site 3 out of 4 in the 1,2-Dichlorobenzene 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 3 of 1,2-Dichlorobenzene in Complex with T4 Lysozyme L99A within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl305 b:15.4 occ:0.50 CL2 X:YAN305 0.0 15.4 0.5 CL1 X:YAN305 1.4 19.7 0.5 CAH X:YAN305 1.7 14.5 0.5 CL2 X:YAN305 2.2 20.6 0.5 CAG X:YAN305 2.2 19.7 0.5 CAH X:YAN305 2.5 19.9 0.5 CAF X:YAN305 2.7 14.3 0.5 CAG X:YAN305 2.7 14.6 0.5 CL1 X:YAN305 3.2 14.6 0.5 N X:TYR88 3.3 11.6 1.0 CAE X:YAN305 3.6 19.9 0.5 CA X:TYR88 3.6 11.4 1.0 CB X:VAL87 3.7 12.3 1.0 O X:LEU84 3.7 15.2 1.0 CB X:TYR88 3.7 11.6 1.0 CG1 X:VAL87 3.9 11.8 1.0 CAF X:YAN305 3.9 19.6 0.5 C X:VAL87 3.9 11.6 1.0 CB X:ALA99 4.0 9.5 1.0 CAD X:YAN305 4.0 14.4 0.5 CAE X:YAN305 4.0 14.1 0.5 CA X:VAL87 4.4 12.0 1.0 CD1 X:LEU91 4.4 9.5 1.0 CAC X:YAN305 4.5 14.3 0.5 O X:VAL87 4.5 11.0 1.0 CD1 X:TYR88 4.6 12.9 1.0 CAC X:YAN305 4.6 19.4 0.5 C X:LEU84 4.7 15.8 1.0 CD2 X:LEU118 4.7 14.9 1.0 CG X:TYR88 4.7 12.6 1.0 CG X:LEU118 4.7 13.9 1.0 CAD X:YAN305 4.8 19.5 0.5 CA X:LEU84 4.9 16.5 1.0 CG2 X:VAL87 4.9 13.3 1.0 CB X:LEU84 4.9 16.7 1.0

Chlorine binding site 4 out of 4 in the 1,2-Dichlorobenzene 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 4 of 1,2-Dichlorobenzene in Complex with T4 Lysozyme L99A within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl305 b:20.6 occ:0.50 CL2 X:YAN305 0.0 20.6 0.5 CAF X:YAN305 1.3 14.3 0.5 CAH X:YAN305 1.7 19.9 0.5 CAH X:YAN305 1.8 14.5 0.5 CL2 X:YAN305 2.2 15.4 0.5 CAD X:YAN305 2.6 14.4 0.5 CAF X:YAN305 2.7 19.6 0.5 CAG X:YAN305 2.7 19.7 0.5 CL1 X:YAN305 3.2 19.7 0.5 CAG X:YAN305 3.2 14.6 0.5 CG1 X:VAL87 3.5 11.8 1.0 CD1 X:LEU121 3.7 11.8 1.0 CD1 X:LEU91 3.7 9.5 1.0 CAC X:YAN305 3.7 14.3 0.5 CAE X:YAN305 3.9 14.1 0.5 CB X:ALA99 3.9 9.5 1.0 CAD X:YAN305 4.0 19.5 0.5 CAE X:YAN305 4.0 19.9 0.5 CG X:LEU118 4.2 13.9 1.0 CB X:VAL87 4.2 12.3 1.0 CE1 X:PHE153 4.3 9.4 1.0 CZ X:PHE153 4.4 10.6 1.0 CL1 X:YAN305 4.5 14.6 0.5 CAC X:YAN305 4.5 19.4 0.5 CD1 X:LEU118 4.5 17.0 1.0 N X:TYR88 4.7 11.6 1.0 CG X:LEU91 4.7 10.3 1.0 C X:VAL87 4.7 11.6 1.0 CB X:LEU121 4.8 10.9 1.0 CA X:ALA99 4.8 9.4 1.0 CD2 X:LEU118 4.8 14.9 1.0 CG X:LEU121 4.8 10.4 1.0 CA X:TYR88 4.9 11.4 1.0 O X:VAL87 5.0 11.0 1.0

D.L.Mobley, A.P.Graves, J.D.Chodera, A.C.Mcreynolds, B.K.Shoichet, K.A.Dill. Predicting Absolute Ligand Binding Free Energies to A Simple Model Site. J.Mol.Biol. V. 371 1118 2007.
ISSN: ISSN 0022-2836
PubMed: 17599350
DOI: 10.1016/J.JMB.2007.06.002