Fluorine in PDB 6dtw: Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578

All present enzymatic activity of Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

The structure of Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578, PDB code: 6dtw was solved by T.Sasaki, Z.T.K.Gannam, K.S.Anderson, W.L.Jorgensen, W.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.90 / 2.74
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	162.289, 73.899, 108.249, 90.00, 99.50, 90.00
R / Rfree (%)	24.2 / 28.4

The structure of Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578 (pdb code 6dtw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578, PDB code: 6dtw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578


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 Y181C Mutant in Complex with Jlj 578 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:90.1 occ:1.00 F07 A:H9Y601 0.0 90.1 1.0 C01 A:H9Y601 1.4 68.4 1.0 C00 A:H9Y601 2.4 58.7 1.0 C02 A:H9Y601 2.4 64.6 1.0 CB A:VAL179 3.1 74.8 1.0 CG1 A:VAL179 3.3 68.5 1.0 CG A:LYS103 3.4 75.5 1.0 CE A:LYS103 3.6 81.0 1.0 C03 A:H9Y601 3.7 57.9 1.0 C05 A:H9Y601 3.7 59.2 1.0 CG2 A:VAL179 3.9 77.0 1.0 O A:VAL179 4.0 75.9 1.0 CA A:GLY190 4.1 74.1 1.0 O A:GLY190 4.1 83.8 1.0 CD A:LYS103 4.1 75.2 1.0 C04 A:H9Y601 4.2 56.1 1.0 C A:GLY190 4.3 78.8 1.0 CA A:VAL179 4.3 75.2 1.0 N A:GLY190 4.4 71.7 1.0 C A:VAL179 4.4 76.2 1.0 CB A:LYS103 4.7 75.7 1.0 O A:LYS101 4.7 71.3 1.0 N A:VAL179 4.8 75.7 1.0 NZ A:LYS103 4.9 90.2 1.0 O0B A:H9Y601 4.9 67.8 1.0

Fluorine binding site 2 out of 2 in the Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:70.7 occ:1.00 F13 A:H9Y601 0.0 70.7 1.0 C0Y A:H9Y601 1.3 63.7 1.0 C0X A:H9Y601 2.4 68.8 1.0 C0Z A:H9Y601 2.4 68.5 1.0 CD2 A:LEU100 3.1 54.1 1.0 CB A:PRO95 3.5 65.9 1.0 N0W A:H9Y601 3.6 68.5 1.0 C0C A:H9Y601 3.7 62.5 1.0 CG A:PRO95 4.0 68.5 1.0 CD1 A:LEU100 4.0 64.1 1.0 SG A:CYS181 4.1 91.2 1.0 CG A:LEU100 4.1 62.5 1.0 C0V A:H9Y601 4.2 61.5 1.0 CB A:CYS181 4.4 68.1 1.0 CG B:GLU138 4.4 70.1 1.0 CD2 A:TYR188 4.7 70.6 1.0 C11 A:H9Y601 4.8 74.8 1.0 O0A A:H9Y601 4.9 59.3 1.0 CA A:PRO95 4.9 74.0 1.0

T.Sasaki, Z.T.K.Gannam, S.N.Kudalkar, K.M.Frey, W.G.Lee, K.A.Spasov, W.L.Jorgensen, K.S.Anderson. Molecular and Cellular Studies Evaluating A Potent 2-Cyanoindolizine Catechol Diether Nnrti Targeting Wildtype and Y181C Mutant Hiv-1 Reverse Transcriptase. Bioorg.Med.Chem.Lett. V. 29 2182 2019.
ISSN: ESSN 1464-3405
PubMed: 31281023
DOI: 10.1016/J.BMCL.2019.06.047