Fluorine in PDB 1eet: Hiv-1 Reverse Transcriptase in Complex with the Inhibitor MSC204

All present enzymatic activity of Hiv-1 Reverse Transcriptase in Complex with the Inhibitor MSC204:
2.7.7.49;

The structure of Hiv-1 Reverse Transcriptase in Complex with the Inhibitor MSC204, PDB code: 1eet was solved by M.Hogberg, C.Sahlberg, P.Engelhardt, R.Noreen, J.Kangasmetsa, N.G.Johansson, B.Oberg, L.Vrang, H.Zhang, B.L.Sahlberg, T.Unge, S.Lovgren, K.Fridborg, K.Backbro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.50 / 2.73
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	119.570, 156.450, 156.350, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 27.1

The structure of Hiv-1 Reverse Transcriptase in Complex with the Inhibitor MSC204 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Hiv-1 Reverse Transcriptase in Complex with the Inhibitor MSC204 (pdb code 1eet). 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 the Inhibitor MSC204, PDB code: 1eet:

Fluorine binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase in Complex with the Inhibitor MSC204


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 the Inhibitor MSC204 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2000 b:36.0 occ:1.00 F A:BFU2000 0.0 36.0 1.0 C16 A:BFU2000 1.3 31.4 1.0 C18 A:BFU2000 2.4 29.5 1.0 C15 A:BFU2000 2.4 30.5 1.0 C14 A:BFU2000 2.9 28.7 1.0 C13 A:BFU2000 3.0 31.3 1.0 CG B:GLU1138 3.3 33.5 1.0 CD1 A:TYR181 3.5 26.6 1.0 CD2 A:LEU100 3.5 19.0 1.0 CG A:PRO95 3.6 32.0 1.0 CG A:TYR181 3.6 24.5 1.0 CB A:PRO95 3.6 33.0 1.0 C19 A:BFU2000 3.6 31.1 1.0 C21 A:BFU2000 3.7 29.8 1.0 CB A:TYR181 4.0 24.9 1.0 CB B:GLU1138 4.0 31.8 1.0 CE1 A:TYR181 4.1 25.0 1.0 CA B:GLU1138 4.1 31.9 1.0 C12 A:BFU2000 4.1 30.0 1.0 CD B:GLU1138 4.2 34.9 1.0 C20 A:BFU2000 4.2 30.4 1.0 CD2 A:TYR181 4.2 23.0 1.0 O B:GLU1138 4.6 32.4 1.0 OE2 B:GLU1138 4.6 35.1 1.0 CZ A:TYR181 4.6 26.1 1.0 CE2 A:TYR181 4.7 23.2 1.0 N11 A:BFU2000 4.8 31.4 1.0 CG A:LEU100 4.8 22.8 1.0 O22 A:BFU2000 4.8 29.2 1.0 C B:GLU1138 4.9 33.8 1.0 OE1 B:GLU1138 4.9 35.6 1.0 CD A:PRO95 4.9 35.0 1.0 CD1 A:LEU100 5.0 22.1 1.0

M.Hogberg, C.Sahlberg, P.Engelhardt, R.Noreen, J.Kangasmetsa, N.G.Johansson, B.Oberg, L.Vrang, H.Zhang, B.L.Sahlberg, T.Unge, S.Lovgren, K.Fridborg, K.Backbro. Urea-Pett Compounds As A New Class of Hiv-1 Reverse Transcriptase Inhibitors. 3. Synthesis and Further Structure-Activity Relationship Studies of Pett Analogues. J.Med.Chem. V. 42 4150 1999.
ISSN: ISSN 0022-2623
PubMed: 10514285
DOI: 10.1021/JM990572Y