Fluorine in PDB 1lgx: T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline

All present enzymatic activity of T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline:
3.2.1.17;

The structure of T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline, PDB code: 1lgx 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 / 1.90
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.760, 60.760, 97.580, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The structure of T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline (pdb code 1lgx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline, PDB code: 1lgx:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:43.0 occ:0.60 F5 A:5AN401 0.0 43.0 0.6 C5 A:5AN401 1.3 20.5 0.6 C6 A:5AN401 1.6 13.3 0.4 C6 A:5AN401 2.3 44.9 0.6 C4 A:5AN401 2.4 24.1 0.6 C5 A:5AN401 2.4 16.6 0.4 F5 A:5AN401 2.6 22.1 0.4 C1 A:5AN401 2.7 2.1 0.4 CG2 A:VAL103 3.0 25.0 1.0 N A:5AN401 3.2 18.0 0.4 CG1 A:ILE78 3.3 9.0 1.0 CD1 A:ILE78 3.3 8.9 1.0 CD1 A:LEU84 3.5 19.0 1.0 C1 A:5AN401 3.6 22.6 0.6 C3 A:5AN401 3.6 16.2 0.6 C4 A:5AN401 3.7 17.6 0.4 C2 A:5AN401 3.9 19.5 0.4 CD2 A:LEU84 4.1 16.9 1.0 C2 A:5AN401 4.1 24.3 0.6 O A:ALA99 4.1 9.1 1.0 CG A:LEU84 4.2 30.5 1.0 C3 A:5AN401 4.3 25.3 0.4 CB A:ALA99 4.3 7.6 1.0 CB A:VAL103 4.4 22.1 1.0 CG2 A:ILE78 4.4 12.8 1.0 CG1 A:VAL111 4.4 53.7 1.0 CB A:LEU84 4.4 14.1 1.0 CB A:ILE78 4.5 14.6 1.0 C A:ALA99 4.6 4.6 1.0 F3 A:5AN401 4.7 44.2 0.6 N A:5AN401 4.7 24.5 0.6 CB A:VAL111 4.9 44.9 1.0 CA A:ALA99 4.9 4.1 1.0 CG1 A:VAL103 5.0 24.5 1.0

Fluorine binding site 2 out of 4 in the T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:22.1 occ:0.40 F5 A:5AN401 0.0 22.1 0.4 C4 A:5AN401 1.2 24.1 0.6 C5 A:5AN401 1.4 16.6 0.4 C5 A:5AN401 2.2 20.5 0.6 C3 A:5AN401 2.3 16.2 0.6 C4 A:5AN401 2.4 17.6 0.4 C6 A:5AN401 2.4 13.3 0.4 F5 A:5AN401 2.6 43.0 0.6 F3 A:5AN401 2.8 44.2 0.6 CG2 A:ILE78 3.1 12.8 1.0 CB A:TYR88 3.4 1.0 1.0 C6 A:5AN401 3.4 44.9 0.6 C2 A:5AN401 3.6 24.3 0.6 C3 A:5AN401 3.6 25.3 0.4 CG1 A:ILE78 3.7 9.0 1.0 C1 A:5AN401 3.7 2.1 0.4 O A:LEU84 3.7 13.1 1.0 CD1 A:TYR88 3.7 13.7 1.0 CD1 A:ILE78 3.7 8.9 1.0 CB A:LEU84 3.8 14.1 1.0 CG A:TYR88 3.9 9.8 1.0 C1 A:5AN401 4.0 22.6 0.6 CA A:TYR88 4.1 5.4 1.0 C A:LEU84 4.1 21.7 1.0 CB A:ILE78 4.1 14.6 1.0 C2 A:5AN401 4.1 19.5 0.4 N A:TYR88 4.2 7.8 1.0 CB A:ALA99 4.2 7.6 1.0 CA A:LEU84 4.2 14.2 1.0 CD2 A:LEU84 4.4 16.9 1.0 CD1 A:LEU84 4.4 19.0 1.0 CG A:LEU84 4.4 30.5 1.0 F3 A:5AN401 4.7 23.3 0.4 N A:5AN401 4.9 18.0 0.4 CE1 A:TYR88 4.9 7.7 1.0 N A:LYS85 4.9 9.8 1.0 CA A:ILE78 5.0 15.8 1.0

Fluorine binding site 3 out of 4 in the T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:44.2 occ:0.60 F3 A:5AN401 0.0 44.2 0.6 C4 A:5AN401 1.2 17.6 0.4 C3 A:5AN401 1.3 16.2 0.6 C3 A:5AN401 2.1 25.3 0.4 C2 A:5AN401 2.3 24.3 0.6 C5 A:5AN401 2.3 16.6 0.4 C4 A:5AN401 2.3 24.1 0.6 F3 A:5AN401 2.5 23.3 0.4 N A:TYR88 2.7 7.8 1.0 F5 A:5AN401 2.8 22.1 0.4 CA A:TYR88 3.0 5.4 1.0 C A:VAL87 3.3 12.6 1.0 CG1 A:VAL87 3.3 11.0 1.0 CB A:VAL87 3.3 10.4 1.0 C2 A:5AN401 3.4 19.5 0.4 CB A:TYR88 3.5 1.0 1.0 C6 A:5AN401 3.5 13.3 0.4 C1 A:5AN401 3.6 22.6 0.6 C5 A:5AN401 3.6 20.5 0.6 CD1 A:LEU91 3.7 9.6 1.0 O A:VAL87 3.7 7.6 1.0 CA A:VAL87 3.9 15.3 1.0 O A:LEU84 3.9 13.1 1.0 C1 A:5AN401 4.0 2.1 0.4 C6 A:5AN401 4.1 44.9 0.6 CB A:ALA99 4.2 7.6 1.0 CD1 A:TYR88 4.3 13.7 1.0 CG A:TYR88 4.4 9.8 1.0 C A:TYR88 4.4 12.4 1.0 CG2 A:VAL87 4.6 12.2 1.0 N A:VAL87 4.6 11.5 1.0 CG A:LEU91 4.7 14.2 1.0 F5 A:5AN401 4.7 43.0 0.6 N A:5AN401 4.7 24.5 0.6 C A:LEU84 4.9 21.7 1.0 CD2 A:LEU118 4.9 16.1 1.0

Fluorine binding site 4 out of 4 in the T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of T4 Lysozyme Mutant L99A/M102Q Bound By 3,5-Difluoroaniline within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:23.3 occ:0.40 F3 A:5AN401 0.0 23.3 0.4 C3 A:5AN401 1.3 25.3 0.4 C2 A:5AN401 1.6 24.3 0.6 C4 A:5AN401 2.3 17.6 0.4 C2 A:5AN401 2.3 19.5 0.4 C3 A:5AN401 2.4 16.2 0.6 F3 A:5AN401 2.5 44.2 0.6 C1 A:5AN401 2.7 22.6 0.6 CG1 A:VAL87 3.1 11.0 1.0 N A:5AN401 3.2 24.5 0.6 CD1 A:LEU121 3.4 17.2 1.0 C5 A:5AN401 3.6 16.6 0.4 C1 A:5AN401 3.6 2.1 0.4 C4 A:5AN401 3.7 24.1 0.6 CD2 A:LEU118 3.7 16.1 1.0 CD1 A:LEU91 3.9 9.6 1.0 C6 A:5AN401 3.9 44.9 0.6 CB A:VAL87 4.0 10.4 1.0 C6 A:5AN401 4.1 13.3 0.4 CB A:LEU121 4.3 6.6 1.0 C5 A:5AN401 4.3 20.5 0.6 CB A:ALA99 4.5 7.6 1.0 CE2 A:PHE153 4.5 9.7 1.0 CG A:LEU121 4.5 7.5 1.0 F5 A:5AN401 4.7 22.1 0.4 N A:5AN401 4.7 18.0 0.4 CG A:LEU91 4.8 14.2 1.0 C A:VAL87 4.8 12.6 1.0 N A:TYR88 4.8 7.8 1.0 CD2 A:LEU91 4.9 11.9 1.0 CZ A:PHE153 4.9 15.1 1.0 O A:VAL87 4.9 7.6 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