Chlorine in PDB 3ht8: 5-Chloro-2-Methylphenol in Complex with T4 Lysozyme L99A/M102Q

All present enzymatic activity of 5-Chloro-2-Methylphenol in Complex with T4 Lysozyme L99A/M102Q:
3.2.1.17;

The structure of 5-Chloro-2-Methylphenol in Complex with T4 Lysozyme L99A/M102Q, PDB code: 3ht8 was solved by S.E.Boyce, D.L.Mobley, G.J.Rocklin, A.P.Graves, K.A.Dill, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.60
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.480, 60.480, 97.680, 90.00, 90.00, 120.00
R / Rfree (%)	18.8 / 21.4

The binding sites of Chlorine atom in the 5-Chloro-2-Methylphenol in Complex with T4 Lysozyme L99A/M102Q (pdb code 3ht8). 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 5-Chloro-2-Methylphenol in Complex with T4 Lysozyme L99A/M102Q, PDB code: 3ht8:

Chlorine binding site 1 out of 1 in the 5-Chloro-2-Methylphenol 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 5-Chloro-2-Methylphenol in Complex with T4 Lysozyme L99A/M102Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl167 b:26.6 occ:1.00 CL A:JZ2167 0.0 26.6 1.0 C14 A:JZ2167 1.7 26.8 1.0 C5 A:JZ2167 2.6 27.8 1.0 C13 A:JZ2167 2.7 28.4 1.0 CG2 A:ILE78 3.8 19.1 1.0 CB A:TYR88 3.8 18.0 1.0 CB A:ALA99 3.8 15.7 1.0 CB A:LEU84 3.9 23.2 1.0 O A:LEU84 3.9 20.8 1.0 C6 A:JZ2167 3.9 26.9 1.0 C12 A:JZ2167 3.9 28.5 1.0 CD1 A:TYR88 4.0 17.1 1.0 CD2 A:LEU84 4.2 24.1 1.0 CG1 A:ILE78 4.2 19.4 1.0 CD1 A:ILE78 4.2 20.4 1.0 CA A:TYR88 4.3 16.9 1.0 CG A:TYR88 4.4 17.9 1.0 N A:TYR88 4.4 16.8 1.0 C A:LEU84 4.4 21.8 1.0 CA A:LEU84 4.4 22.6 1.0 C11 A:JZ2167 4.4 27.2 1.0 CG A:LEU84 4.5 24.3 1.0 CB A:ILE78 4.7 20.1 1.0 CD1 A:LEU84 4.8 24.2 1.0 CA A:ALA99 4.9 16.0 1.0 CG2 A:VAL103 5.0 15.7 0.5 OAB A:JZ2167 5.0 30.6 1.0

S.E.Boyce, D.L.Mobley, G.J.Rocklin, A.P.Graves, K.A.Dill, B.K.Shoichet. Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in A Polar Model Binding Site. J.Mol.Biol. V. 394 747 2009.
ISSN: ISSN 0022-2836
PubMed: 19782087
DOI: 10.1016/J.JMB.2009.09.049