Fluorine in PDB 6dtx: Wildtype Hiv-1 Reverse Transcriptase in Complex with Jlj 578

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

The structure of Wildtype Hiv-1 Reverse Transcriptase in Complex with Jlj 578, PDB code: 6dtx 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)	42.60 / 3.33
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	223.166, 69.289, 104.625, 90.00, 106.20, 90.00
R / Rfree (%)	19.6 / 23.7

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

Fluorine binding site 1 out of 2 in the Wildtype Hiv-1 Reverse Transcriptase 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 Wildtype Hiv-1 Reverse Transcriptase in Complex with Jlj 578 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.8 occ:1.00 F07 A:H9Y601 0.0 0.8 1.0 C01 A:H9Y601 1.4 98.3 1.0 C02 A:H9Y601 2.4 78.5 1.0 C00 A:H9Y601 2.4 0.6 1.0 CG A:LYS103 3.1 0.6 1.0 C03 A:H9Y601 3.7 76.1 1.0 C05 A:H9Y601 3.7 0.3 1.0 NZ A:LYS103 3.8 0.1 1.0 CE A:LYS103 4.0 0.7 1.0 CB A:VAL179 4.1 71.1 1.0 O A:LYS101 4.1 99.6 1.0 CB A:LYS103 4.1 1.0 1.0 CE2 A:TYR181 4.1 0.7 1.0 CD A:LYS103 4.1 0.9 1.0 CG1 A:VAL179 4.2 68.5 1.0 C04 A:H9Y601 4.2 92.8 1.0 CG2 A:VAL179 4.5 0.8 1.0 CA A:GLY190 4.8 0.6 1.0 O A:GLY190 4.8 0.0 1.0 C A:GLY190 4.8 97.1 1.0 CD2 A:TYR181 4.8 98.0 1.0 O0B A:H9Y601 4.9 0.2 1.0 OH A:TYR181 5.0 86.7 1.0 C A:LYS101 5.0 98.1 1.0

Fluorine binding site 2 out of 2 in the Wildtype Hiv-1 Reverse Transcriptase 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 Wildtype Hiv-1 Reverse Transcriptase in Complex with Jlj 578 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.6 occ:1.00 F13 A:H9Y601 0.0 0.6 1.0 C0Y A:H9Y601 1.3 0.4 1.0 C0X A:H9Y601 2.4 0.5 1.0 C0Z A:H9Y601 2.4 0.8 1.0 CD2 A:LEU100 3.3 92.8 1.0 CD1 A:LEU100 3.4 78.5 1.0 CG A:PRO95 3.4 80.2 1.0 CD1 A:TYR181 3.6 0.2 1.0 N0W A:H9Y601 3.6 0.9 1.0 C0C A:H9Y601 3.7 0.8 1.0 CE1 A:TYR181 3.7 0.6 1.0 CG A:LEU100 3.9 79.2 1.0 CB A:PRO95 3.9 78.8 1.0 CG A:TYR181 4.1 82.1 1.0 C0V A:H9Y601 4.2 98.5 1.0 CZ A:TYR181 4.4 0.3 1.0 CH2 A:TRP229 4.5 81.2 1.0 CB A:TYR181 4.7 64.8 1.0 CD2 A:TYR181 4.7 98.0 1.0 CZ3 A:TRP229 4.8 82.7 1.0 C11 A:H9Y601 4.8 0.6 1.0 CE2 A:TYR181 4.8 0.7 1.0 CD A:PRO95 4.9 78.6 1.0 O0A A:H9Y601 4.9 0.3 1.0 CD2 A:TYR188 4.9 0.5 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