Fluorine in PDB 7loe: T4 Lysozyme Mutant L99A in Complex with 1-Fluoranylnaphthalene

All present enzymatic activity of T4 Lysozyme Mutant L99A in Complex with 1-Fluoranylnaphthalene:
3.2.1.17;

The structure of T4 Lysozyme Mutant L99A in Complex with 1-Fluoranylnaphthalene, PDB code: 7loe was solved by A.S.Kamenik, I.Singh, P.Lak, T.E.Balius, K.R.Liedl, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.03 / 1.01
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.078, 60.078, 96.266, 90, 90, 120
R / Rfree (%)	20.4 / 21.9

The binding sites of Fluorine atom in the T4 Lysozyme Mutant L99A in Complex with 1-Fluoranylnaphthalene (pdb code 7loe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the T4 Lysozyme Mutant L99A in Complex with 1-Fluoranylnaphthalene, PDB code: 7loe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the T4 Lysozyme Mutant L99A in Complex with 1-Fluoranylnaphthalene


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 in Complex with 1-Fluoranylnaphthalene within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:12.6 occ:0.58 F01 A:Y84201 0.0 12.6 0.6 C05 A:Y84201 1.1 13.1 0.4 C02 A:Y84201 1.4 13.0 0.6 C04 A:Y84201 2.2 13.1 0.4 C06 A:Y84201 2.2 12.4 0.4 C03 A:Y84201 2.4 12.8 0.6 C11 A:Y84201 2.4 12.5 0.6 C07 A:Y84201 2.7 13.0 0.4 C10 A:Y84201 2.8 13.0 0.6 CG1 A:VAL87 3.2 14.3 1.0 C03 A:Y84201 3.4 13.2 0.4 C11 A:Y84201 3.4 11.8 0.4 CD1 A:LEU91 3.5 13.9 1.0 CD1 A:LEU121 3.6 11.6 1.0 C06 A:Y84201 3.6 11.4 0.6 C04 A:Y84201 3.7 13.7 0.6 CD2 A:LEU118 3.8 17.8 1.0 C02 A:Y84201 3.9 12.9 0.4 C08 A:Y84201 4.1 14.2 0.4 CB A:ALA99 4.1 10.4 1.0 C05 A:Y84201 4.1 13.4 0.6 C09 A:Y84201 4.2 14.2 0.6 CB A:VAL87 4.2 13.8 1.0 CE1 A:PHE153 4.3 12.8 1.0 CZ A:PHE153 4.4 12.2 1.0 CB A:LEU121 4.4 11.4 1.0 CG A:LEU91 4.5 12.2 1.0 CG A:LEU121 4.6 10.7 1.0 C10 A:Y84201 4.6 13.2 0.4 C A:VAL87 4.7 11.6 1.0 N A:TYR88 4.8 11.3 1.0 O A:VAL87 4.8 11.1 1.0 CD2 A:LEU91 4.8 13.7 1.0 C07 A:Y84201 4.8 13.3 0.6 C09 A:Y84201 4.9 13.7 0.4

Fluorine binding site 2 out of 2 in the T4 Lysozyme Mutant L99A in Complex with 1-Fluoranylnaphthalene


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 in Complex with 1-Fluoranylnaphthalene within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:13.9 occ:0.42 F01 A:Y84201 0.0 13.9 0.4 C05 A:Y84201 1.1 13.4 0.6 C02 A:Y84201 1.4 12.9 0.4 C04 A:Y84201 2.1 13.7 0.6 C06 A:Y84201 2.3 11.4 0.6 C03 A:Y84201 2.4 13.2 0.4 C11 A:Y84201 2.4 11.8 0.4 C10 A:Y84201 2.8 13.2 0.4 C07 A:Y84201 2.9 13.3 0.6 C03 A:Y84201 3.4 12.8 0.6 CG2 A:VAL103 3.4 12.0 1.0 CD1 A:LEU84 3.4 17.1 1.0 C11 A:Y84201 3.5 12.5 0.6 CD2 A:LEU84 3.5 17.0 1.0 CG1 A:ILE78 3.5 12.1 1.0 CB A:LEU84 3.6 14.4 1.0 C06 A:Y84201 3.6 12.4 0.4 C04 A:Y84201 3.7 13.1 0.4 CG A:LEU84 3.7 15.0 1.0 CD1 A:ILE78 3.8 13.0 1.0 C02 A:Y84201 3.9 13.0 0.6 C05 A:Y84201 4.1 13.1 0.4 C09 A:Y84201 4.2 13.7 0.4 C08 A:Y84201 4.2 13.7 0.6 CG2 A:ILE78 4.4 12.2 1.0 CB A:ILE78 4.5 11.6 1.0 CA A:LEU84 4.6 13.1 1.0 O A:ALA99 4.7 9.7 1.0 CB A:ALA99 4.7 10.4 1.0 C10 A:Y84201 4.7 13.0 0.6 C07 A:Y84201 4.8 13.0 0.4 CG2 A:VAL111 4.8 16.7 0.8 CB A:VAL103 4.8 10.2 1.0 CD2 A:LEU118 5.0 17.8 1.0

A.S.Kamenik, I.Singh, P.Lak, T.E.Balius, K.R.Liedl, B.K.Shoichet. Ligand Discovery to Find the Key to Opening: Testing Molecular Dynamics Based Energy Penalties For Flexible Receptor Docking To Be Published.