Fluorine in PDB 4ifv: Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening

All present enzymatic activity of Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening:
2.7.7.49; 2.7.7.7; 3.1.26.13;

The structure of Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening, PDB code: 4ifv was solved by J.D.Bauman, D.Patel, M.Fromer, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.92 / 2.05
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	162.062, 72.818, 108.973, 90.00, 100.43, 90.00
R / Rfree (%)	18.8 / 21.9

The structure of Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening (pdb code 4ifv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening, PDB code: 4ifv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:55.2 occ:1.00 F12 A:FMQ602 0.0 55.2 1.0 C9 A:FMQ602 1.3 53.8 1.0 C10 A:FMQ602 2.2 51.6 1.0 C8 A:FMQ602 2.3 54.8 1.0 CD2 A:LEU484 3.2 26.7 1.0 C11 A:FMQ602 3.5 51.7 1.0 C7 A:FMQ602 3.6 55.5 1.0 CD1 A:LEU484 3.6 27.2 1.0 CG A:LEU484 3.6 25.7 1.0 CG1 A:VAL467 3.7 32.3 1.0 CB A:VAL467 3.7 29.9 1.0 CG2 A:VAL467 3.8 29.5 1.0 O A:HOH958 3.8 49.4 1.0 C6 A:FMQ602 4.0 56.1 1.0 CD2 A:LEU469 4.2 38.3 1.0 O A:HOH1076 4.3 72.7 1.0 O A:HOH1006 4.5 60.1 1.0 O A:GLN480 4.8 27.9 1.0 CB A:GLN480 4.9 27.9 1.0

Fluorine binding site 2 out of 2 in the Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:57.6 occ:1.00 F12 B:FMQ501 0.0 57.6 1.0 C9 B:FMQ501 1.3 53.9 1.0 C10 B:FMQ501 2.2 51.8 1.0 C8 B:FMQ501 2.3 54.5 1.0 CA A:THR377 3.2 23.0 1.0 CG1 A:ILE380 3.3 22.1 1.0 C11 B:FMQ501 3.5 51.7 1.0 C7 B:FMQ501 3.6 53.0 1.0 OG1 A:THR377 3.6 28.2 1.0 CB A:ILE380 3.7 22.4 1.0 CB A:THR377 3.7 29.2 1.0 CG2 A:THR377 3.8 30.3 1.0 N A:THR377 3.9 19.1 1.0 O B:DMS502 4.0 53.9 1.0 C6 B:FMQ501 4.0 53.4 1.0 O A:THR377 4.1 26.2 1.0 O A:THR376 4.1 22.7 1.0 C A:THR377 4.2 26.4 1.0 CB B:PRO25 4.2 24.2 1.0 CG2 A:ILE380 4.3 21.7 1.0 C A:THR376 4.3 21.8 1.0 C1 B:DMS502 4.4 50.9 1.0 CG B:PRO25 4.4 26.7 1.0 CG2 B:THR400 4.5 26.9 1.0 CG2 A:THR376 4.6 19.2 1.0 CD1 A:ILE380 4.6 20.4 1.0 O B:THR400 4.8 29.0 1.0 O B:PRO25 4.8 23.0 1.0 S B:DMS502 4.9 53.9 1.0 CD B:PRO25 4.9 24.8 1.0

J.D.Bauman, D.Patel, C.Dharia, M.W.Fromer, S.Ahmed, Y.Frenkel, R.S.Vijayan, J.T.Eck, W.C.Ho, K.Das, A.J.Shatkin, E.Arnold. Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening. J.Med.Chem. V. 56 2738 2013.
ISSN: ISSN 0022-2623
PubMed: 23342998
DOI: 10.1021/JM301271J