Fluorine in PDB 2yni: Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952

All present enzymatic activity of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

The structure of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952, PDB code: 2yni was solved by P.Chong, P.Sebahar, M.Youngman, D.Garrido, H.Zhang, E.L.Stewart, R.T.Nolte, L.Wang, R.G.Ferris, M.Edelstein, K.Weaver, A.Mathis, A.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.13 / 2.49
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.497, 154.577, 156.406, 90.00, 90.00, 90.00
R / Rfree (%)	20.214 / 25.36

The structure of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952 also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	3 atoms

The binding sites of Fluorine atom in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952 (pdb code 2yni). 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 Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952, PDB code: 2yni:

Fluorine binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1561 b:34.3 occ:1.00 F01 A:CXD1561 0.0 34.3 1.0 C02 A:CXD1561 1.3 33.5 1.0 C18 A:CXD1561 2.3 34.3 1.0 C03 A:CXD1561 2.4 34.6 1.0 O19 A:CXD1561 2.7 36.4 1.0 C04 A:CXD1561 2.8 36.1 1.0 C20 A:CXD1561 3.0 34.0 1.0 N05 A:CXD1561 3.0 38.5 1.0 C28 A:CXD1561 3.5 32.8 1.0 C21 A:CXD1561 3.5 33.9 1.0 C16 A:CXD1561 3.6 33.7 1.0 CD1 A:LEU234 3.6 38.1 1.0 C14 A:CXD1561 3.6 35.2 1.0 CL1 A:CXD1561 3.9 50.8 1.0 CB A:LEU234 4.0 36.4 1.0 CD1 A:LEU100 4.0 28.9 1.0 C06 A:CXD1561 4.0 38.6 1.0 CG1 A:VAL106 4.1 40.1 1.0 C15 A:CXD1561 4.1 34.7 1.0 CG2 A:VAL106 4.3 43.9 1.0 CG A:LEU234 4.4 38.4 1.0 C25 A:CXD1561 4.4 34.3 1.0 C22 A:CXD1561 4.4 34.1 1.0 CD2 A:PHE227 4.5 43.0 1.0 CB A:VAL106 4.7 43.9 1.0 C08 A:CXD1561 4.7 43.1 1.0 C12 A:CXD1561 4.7 45.6 1.0 OH A:TYR318 4.7 38.1 1.0 O07 A:CXD1561 4.8 33.6 1.0 C24 A:CXD1561 4.8 33.7 1.0 CE2 A:PHE227 4.9 44.8 1.0 CL2 A:CXD1561 5.0 34.8 1.0

P.Chong, P.Sebahar, M.Youngman, D.Garrido, H.Zhang, E.L.Stewart, R.T.Nolte, L.Wang, R.G.Ferris, M.Edelstein, K.Weaver, A.Mathis, A.Peat. Rational Design of Potent Non-Nucleoside Inhibitors of Hiv- 1 Reverse Transcriptase. J.Med.Chem. V. 55 10601 2012.
ISSN: ISSN 0022-2623
PubMed: 23137340
DOI: 10.1021/JM301294G