Chlorine in PDB 1ovh: T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Chloro-6- Methyl-Aniline

All present enzymatic activity of T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Chloro-6- Methyl-Aniline:
3.2.1.17;

The structure of T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Chloro-6- Methyl-Aniline, PDB code: 1ovh was solved by B.Q.Wei, W.A.Baase, L.H.Weaver, B.W.Matthews, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	13.00 / 1.95
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.700, 60.700, 97.200, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Chloro-6- Methyl-Aniline (pdb code 1ovh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Chloro-6- Methyl-Aniline, PDB code: 1ovh:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Chloro-6- Methyl-Aniline


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Chloro-6- Methyl-Aniline within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl173 b:15.9 occ:0.50 N A:ARG145 3.1 4.8 1.0 N A:ASN144 3.4 6.3 1.0 CB A:ASN144 3.5 4.6 1.0 C A:THR142 3.6 11.7 1.0 CB A:THR142 3.6 6.8 1.0 CA A:THR142 3.7 5.3 1.0 O A:THR142 3.7 10.5 1.0 CB A:ARG145 3.8 12.6 1.0 CA A:ASN144 3.9 7.1 1.0 C A:ASN144 4.0 13.9 1.0 CA A:ARG145 4.0 7.0 1.0 N A:PRO143 4.1 12.7 1.0 CG A:ASN144 4.2 30.5 1.0 ND2 A:ASN144 4.3 34.4 1.0 CG2 A:THR142 4.3 11.3 1.0 C A:PRO143 4.3 8.8 1.0 CD A:PRO143 4.5 3.6 1.0 CA A:PRO143 4.8 12.1 1.0 OG1 A:THR142 4.8 18.8 1.0 O A:HOH207 4.8 30.0 1.0

Chlorine binding site 2 out of 3 in the T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Chloro-6- Methyl-Aniline


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Chloro-6- Methyl-Aniline within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl178 b:45.2 occ:1.00 O A:ALA49 2.9 7.8 1.0 O A:HOH282 3.0 24.9 1.0 NE2 A:GLN69 3.1 12.0 1.0 C A:ALA49 3.7 10.9 1.0 CA A:ALA49 3.7 15.5 1.0 O A:HOH239 3.9 27.4 1.0 CB A:ALA49 4.0 10.1 1.0 O A:HOH183 4.0 19.8 1.0 CD2 A:LEU66 4.0 9.4 1.0 CD A:GLN69 4.0 15.3 1.0 OE1 A:GLN69 4.1 13.4 1.0 O A:HOH182 4.4 19.1 1.0 N A:ILE50 4.9 10.8 1.0

Chlorine binding site 3 out of 3 in the T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Chloro-6- Methyl-Aniline


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Chloro-6- Methyl-Aniline within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:35.6 occ:1.00 CL8 A:2CM404 0.0 35.6 1.0 C3 A:2CM404 1.7 35.4 1.0 C7 A:2CM404 2.6 5.8 1.0 C1 A:2CM404 2.6 18.4 1.0 N4 A:2CM404 3.0 23.3 1.0 CD1 A:LEU121 3.4 14.2 1.0 CG1 A:VAL87 3.6 7.5 1.0 CD2 A:LEU118 3.8 16.5 1.0 C2 A:2CM404 3.9 23.9 1.0 C9 A:2CM404 3.9 23.6 1.0 CD1 A:LEU91 3.9 19.9 1.0 CB A:LEU121 4.2 9.2 1.0 CE2 A:PHE153 4.3 11.3 1.0 CB A:ALA99 4.3 11.5 1.0 C5 A:2CM404 4.4 13.8 1.0 CB A:VAL87 4.4 10.6 1.0 CG A:LEU121 4.5 7.7 1.0 CZ A:PHE153 4.5 15.5 1.0 CG A:LEU91 4.9 16.1 1.0 CD2 A:LEU91 5.0 10.5 1.0

B.Q.Wei, L.H.Weaver, A.M.Ferrari, B.W.Matthews, B.K.Shoichet. Testing A Flexible-Receptor Docking Algorithm in A Model Binding Site J.Mol.Biol. V. 337 1161 2004.
ISSN: ISSN 0022-2836
PubMed: 15046985
DOI: 10.1016/J.JMB.2004.02.015