Chlorine in PDB 1li3: T4 Lysozyme Mutant L99A/M102Q Bound By 3-Chlorophenol

All present enzymatic activity of T4 Lysozyme Mutant L99A/M102Q Bound By 3-Chlorophenol:
3.2.1.17;

The structure of T4 Lysozyme Mutant L99A/M102Q Bound By 3-Chlorophenol, PDB code: 1li3 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)	15.00 / 1.85
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.820, 60.820, 97.390, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the T4 Lysozyme Mutant L99A/M102Q Bound By 3-Chlorophenol (pdb code 1li3). 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 Mutant L99A/M102Q Bound By 3-Chlorophenol, PDB code: 1li3:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the T4 Lysozyme Mutant L99A/M102Q Bound By 3-Chlorophenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of T4 Lysozyme Mutant L99A/M102Q Bound By 3-Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl173 b:45.9 occ:1.00 N A:ARG145 3.1 13.4 1.0 N A:ASN144 3.3 10.3 1.0 C A:THR142 3.5 22.2 1.0 CB A:ASN144 3.5 16.4 1.0 O A:THR142 3.6 13.5 1.0 CA A:THR142 3.6 7.8 1.0 CB A:THR142 3.6 16.8 1.0 CB A:ARG145 3.7 22.4 1.0 CA A:ASN144 3.7 11.8 1.0 C A:ASN144 3.9 19.3 1.0 CA A:ARG145 4.0 10.2 1.0 N A:PRO143 4.0 16.6 1.0 C A:PRO143 4.2 8.3 1.0 CG A:ASN144 4.3 49.2 1.0 CD A:PRO143 4.4 12.6 1.0 ND2 A:ASN144 4.4 41.8 1.0 CG2 A:THR142 4.5 14.3 1.0 O A:HOH207 4.6 35.5 1.0 CA A:PRO143 4.7 12.2 1.0 OG1 A:THR142 4.8 17.0 1.0 N A:ALA146 5.0 18.4 1.0

Chlorine binding site 2 out of 3 in the T4 Lysozyme Mutant L99A/M102Q Bound By 3-Chlorophenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of T4 Lysozyme Mutant L99A/M102Q Bound By 3-Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl178 b:46.8 occ:1.00 O A:ALA49 2.9 13.7 1.0 NE2 A:GLN69 3.1 21.3 1.0 O A:HOH282 3.1 26.1 1.0 C A:ALA49 3.7 23.7 1.0 O A:HOH239 3.8 36.9 1.0 CA A:ALA49 3.8 28.1 1.0 O A:HOH183 3.9 33.6 1.0 CB A:ALA49 4.0 14.3 1.0 CD A:GLN69 4.0 24.4 1.0 OE1 A:GLN69 4.1 20.4 1.0 CD2 A:LEU66 4.1 10.4 1.0 O A:HOH182 4.4 26.8 1.0 N A:ILE50 5.0 15.7 1.0

Chlorine binding site 3 out of 3 in the T4 Lysozyme Mutant L99A/M102Q Bound By 3-Chlorophenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of T4 Lysozyme Mutant L99A/M102Q Bound By 3-Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:46.4 occ:1.00 CL A:3CH401 0.0 46.4 1.0 C3 A:3CH401 1.4 31.4 1.0 C4 A:3CH401 2.4 37.9 1.0 C2 A:3CH401 2.4 23.4 1.0 C5 A:3CH401 3.6 41.0 1.0 O A:LEU84 3.6 14.9 1.0 C1 A:3CH401 3.7 27.9 1.0 CB A:TYR88 3.8 8.9 1.0 N A:TYR88 3.9 10.8 1.0 CB A:ALA99 3.9 9.4 1.0 CA A:TYR88 4.0 14.1 1.0 CD1 A:TYR88 4.1 14.8 1.0 C6 A:3CH401 4.2 20.9 1.0 CB A:LEU84 4.3 14.8 1.0 C A:LEU84 4.3 19.5 1.0 CG2 A:ILE78 4.3 11.2 1.0 CD2 A:LEU84 4.4 24.2 1.0 CA A:LEU84 4.4 17.3 1.0 CG A:TYR88 4.4 13.6 1.0 CB A:VAL87 4.4 13.8 1.0 CG1 A:ILE78 4.5 21.1 1.0 CD1 A:ILE78 4.6 18.2 1.0 C A:VAL87 4.7 15.5 1.0 CG A:LEU84 4.7 31.5 1.0 CD1 A:LEU84 4.7 27.2 1.0 OH A:3CH401 4.8 35.4 1.0 CG1 A:VAL87 4.8 15.6 1.0 CD2 A:LEU118 5.0 18.5 1.0

B.Q.Wei, W.A.Baase, L.H.Weaver, B.W.Matthews, B.K.Shoichet. A Model Binding Site For Testing Scoring Functions in Molecular Docking J.Mol.Biol. V. 322 339 2002.
ISSN: ISSN 0022-2836
PubMed: 12217695
DOI: 10.1016/S0022-2836(02)00777-5