Chlorine in PDB 3htf: 4-Chloro-1H-Pyrazole in Complex with T4 Lysozyme L99A/M102Q

All present enzymatic activity of 4-Chloro-1H-Pyrazole in Complex with T4 Lysozyme L99A/M102Q:
3.2.1.17;

The structure of 4-Chloro-1H-Pyrazole in Complex with T4 Lysozyme L99A/M102Q, PDB code: 3htf 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)	29.97 / 1.85
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	59.960, 59.960, 96.600, 90.00, 90.00, 120.00
R / Rfree (%)	16.3 / 20.8

The binding sites of Chlorine atom in the 4-Chloro-1H-Pyrazole in Complex with T4 Lysozyme L99A/M102Q (pdb code 3htf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 4-Chloro-1H-Pyrazole in Complex with T4 Lysozyme L99A/M102Q, PDB code: 3htf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 4-Chloro-1H-Pyrazole 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 4-Chloro-1H-Pyrazole in Complex with T4 Lysozyme L99A/M102Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl166 b:17.2 occ:1.00 CLAA A:JZ6166 0.0 17.2 1.0 CAF A:JZ6166 1.7 17.4 1.0 CAB A:JZ6166 2.7 17.3 1.0 CAC A:JZ6166 2.7 17.1 1.0 NAE A:JZ6167 3.4 13.5 1.0 CB A:PHE114 3.5 12.3 1.0 NAD A:JZ6167 3.7 13.3 1.0 NE2 A:GLN102 3.7 14.9 1.0 CG A:PHE114 3.7 11.7 1.0 OE1 A:GLN102 3.8 11.8 1.0 CD2 A:LEU118 3.8 11.5 1.0 NAD A:JZ6166 3.8 18.7 1.0 NAE A:JZ6166 3.8 18.3 1.0 CD A:GLN102 3.9 13.7 1.0 CD1 A:PHE114 4.0 12.5 1.0 CAC A:JZ6167 4.0 13.2 1.0 CG A:LEU118 4.2 10.1 1.0 CD1 A:LEU118 4.3 12.1 1.0 CD2 A:PHE114 4.4 11.1 1.0 CAB A:JZ6167 4.4 14.5 1.0 CD2 A:LEU84 4.5 11.9 1.0 CAF A:JZ6167 4.6 12.3 1.0 CE1 A:PHE114 4.8 12.6 1.0 CG2 A:VAL111 4.9 16.6 1.0 CG A:GLN102 4.9 11.1 1.0 CA A:VAL111 4.9 16.6 1.0 CA A:PHE114 5.0 12.6 1.0

Chlorine binding site 2 out of 2 in the 4-Chloro-1H-Pyrazole 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 4-Chloro-1H-Pyrazole in Complex with T4 Lysozyme L99A/M102Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl167 b:15.5 occ:1.00 CLAA A:JZ6167 0.0 15.5 1.0 CAF A:JZ6167 1.7 12.3 1.0 CAB A:JZ6167 2.7 14.5 1.0 CAC A:JZ6167 2.7 13.2 1.0 N A:TYR88 3.6 9.4 1.0 CG1 A:VAL87 3.8 9.0 1.0 NAE A:JZ6167 3.8 13.5 1.0 NAD A:JZ6167 3.8 13.3 1.0 O A:LEU84 3.8 11.6 1.0 CB A:ALA99 3.8 7.3 1.0 CB A:VAL87 3.9 10.3 1.0 CA A:TYR88 3.9 9.4 1.0 CB A:TYR88 4.0 9.8 1.0 CD2 A:LEU118 4.1 11.5 1.0 CD2 A:LEU84 4.1 11.9 1.0 C A:VAL87 4.2 9.3 1.0 CB A:LEU84 4.5 12.2 1.0 CA A:LEU84 4.6 12.1 1.0 C A:LEU84 4.6 12.2 1.0 CA A:VAL87 4.6 9.6 1.0 CD1 A:LEU91 4.7 7.7 1.0 CD1 A:TYR88 4.8 11.0 1.0 CG A:LEU84 4.9 12.3 1.0 O A:VAL87 4.9 8.9 1.0 CG A:TYR88 4.9 11.5 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