Fluorine in PDB 7lob: T4 Lysozyme Mutant L99A in Complex with 1-Fluoro-2-[(Prop-2-En-1-Yl) Oxy]Benzene

All present enzymatic activity of T4 Lysozyme Mutant L99A in Complex with 1-Fluoro-2-[(Prop-2-En-1-Yl) Oxy]Benzene:
3.2.1.17;

The structure of T4 Lysozyme Mutant L99A in Complex with 1-Fluoro-2-[(Prop-2-En-1-Yl) Oxy]Benzene, PDB code: 7lob 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)	52.32 / 1.10
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.412, 60.412, 96.278, 90, 90, 120
R / Rfree (%)	20.9 / 22.2

The binding sites of Fluorine atom in the T4 Lysozyme Mutant L99A in Complex with 1-Fluoro-2-[(Prop-2-En-1-Yl) Oxy]Benzene (pdb code 7lob). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the T4 Lysozyme Mutant L99A in Complex with 1-Fluoro-2-[(Prop-2-En-1-Yl) Oxy]Benzene, PDB code: 7lob:

Fluorine binding site 1 out of 1 in the T4 Lysozyme Mutant L99A in Complex with 1-Fluoro-2-[(Prop-2-En-1-Yl) Oxy]Benzene


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-Fluoro-2-[(Prop-2-En-1-Yl) Oxy]Benzene within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:25.4 occ:1.00 F11 A:ZNV201 0.0 25.4 1.0 C10 A:ZNV201 1.4 21.0 1.0 C05 A:ZNV201 2.3 21.9 1.0 C09 A:ZNV201 2.4 20.4 1.0 O04 A:ZNV201 2.7 26.1 1.0 CG1 A:VAL87 3.0 18.6 1.0 CD1 A:LEU91 3.5 15.4 1.0 C06 A:ZNV201 3.6 24.1 1.0 C08 A:ZNV201 3.6 22.1 1.0 CB A:VAL87 3.7 16.2 1.0 CD2 A:LEU118 3.8 18.4 1.0 CD1 A:LEU121 3.8 14.3 1.0 C03 A:ZNV201 4.1 26.7 1.0 C07 A:ZNV201 4.1 23.5 1.0 CB A:ALA99 4.2 12.8 1.0 C A:VAL87 4.3 13.3 1.0 N A:TYR88 4.4 13.4 1.0 CG A:LEU91 4.4 13.9 1.0 CB A:LEU121 4.5 13.5 1.0 O A:VAL87 4.5 12.9 1.0 CE1 A:PHE153 4.6 14.0 1.0 CA A:VAL87 4.7 15.2 1.0 C02 A:ZNV201 4.7 25.0 1.0 CZ A:PHE153 4.7 13.5 1.0 CG A:LEU121 4.8 12.3 1.0 CA A:TYR88 4.8 13.9 1.0 CD2 A:LEU91 4.8 14.7 1.0 CG2 A:VAL87 4.9 19.3 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.