Fluorine in PDB 2b6a: Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50:
2.7.7.49;

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50, PDB code: 2b6a was solved by M.L.Morningstar, T.Roth, M.K.Smith, M.Zajac, K.Watson, R.W.Buckheit, K.Das, W.Zhang, E.Arnold, C.J.Michejda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	227.706, 70.168, 106.630, 90.00, 105.82, 90.00
R / Rfree (%)	22.6 / 27.7

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50 (pdb code 2b6a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50, PDB code: 2b6a:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F561 b:60.7 occ:1.00 F1 A:T50561 0.0 60.7 1.0 C18 A:T50561 1.3 53.2 1.0 C19 A:T50561 2.4 47.1 1.0 C17 A:T50561 2.4 53.6 1.0 C2 A:T50561 2.9 50.1 1.0 CD2 A:LEU100 3.1 56.5 1.0 N3 A:T50561 3.1 52.5 1.0 F3 A:T50561 3.1 63.6 1.0 C22 A:T50561 3.6 52.2 1.0 C20 A:T50561 3.7 50.2 1.0 OE1 B:GLU138 3.7 76.8 1.0 CB A:LEU100 3.8 54.6 1.0 N1 A:T50561 3.9 48.9 1.0 CG A:LEU100 4.0 61.3 1.0 CD B:GLU138 4.1 75.5 1.0 C21 A:T50561 4.2 52.3 1.0 CA A:LEU100 4.2 57.2 1.0 C12 A:T50561 4.2 65.0 1.0 C9 A:T50561 4.2 49.3 1.0 OE2 B:GLU138 4.4 64.5 1.0 N A:LYS101 4.6 59.1 1.0 C8 A:T50561 4.6 53.8 1.0 C10 A:T50561 4.7 56.1 1.0 F2 A:T50561 4.7 63.1 1.0 CG B:GLU138 4.8 74.0 1.0 C11 A:T50561 4.9 62.6 1.0 CD1 A:LEU100 4.9 52.7 1.0 C A:LEU100 4.9 56.7 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F561 b:63.1 occ:1.00 F2 A:T50561 0.0 63.1 1.0 C22 A:T50561 1.3 52.2 1.0 C17 A:T50561 2.3 53.6 1.0 C21 A:T50561 2.4 52.3 1.0 C2 A:T50561 2.8 50.1 1.0 N1 A:T50561 3.1 48.9 1.0 C10 A:T50561 3.1 56.1 1.0 O A:TYR188 3.3 71.1 1.0 CB A:TYR188 3.4 68.0 1.0 C A:TYR188 3.4 68.9 1.0 C18 A:T50561 3.6 53.2 1.0 C A:VAL189 3.6 65.1 1.0 C20 A:T50561 3.7 50.2 1.0 N A:GLY190 3.7 69.0 1.0 N3 A:T50561 3.7 52.5 1.0 O A:VAL189 3.8 65.3 1.0 N A:VAL189 3.9 66.7 1.0 CG1 A:VAL106 4.0 52.3 1.0 CA A:TYR188 4.0 65.9 1.0 CA A:GLY190 4.1 69.1 1.0 CA A:VAL189 4.2 64.1 1.0 C19 A:T50561 4.2 47.1 1.0 C8 A:T50561 4.2 53.8 1.0 F3 A:T50561 4.4 63.6 1.0 C11 A:T50561 4.5 62.6 1.0 C9 A:T50561 4.5 49.3 1.0 CG A:TYR188 4.6 68.3 1.0 CB A:TYR181 4.7 52.5 1.0 F1 A:T50561 4.7 60.7 1.0 CG2 A:VAL106 4.8 46.5 1.0 CB A:VAL106 4.9 63.5 1.0 O A:VAL179 4.9 64.5 1.0 N A:TYR181 4.9 63.1 1.0 C12 A:T50561 5.0 65.0 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F561 b:63.6 occ:1.00 F3 A:T50561 0.0 63.6 1.0 C12 A:T50561 1.3 65.0 1.0 C13 A:T50561 2.4 68.5 1.0 C11 A:T50561 2.4 62.6 1.0 C10 A:T50561 2.9 56.1 1.0 C18 A:T50561 3.0 53.2 1.0 C17 A:T50561 3.0 53.6 1.0 CD2 A:LEU100 3.1 56.5 1.0 F1 A:T50561 3.1 60.7 1.0 N1 A:T50561 3.3 48.9 1.0 C2 A:T50561 3.3 50.1 1.0 CD2 A:TYR181 3.6 67.6 1.0 C16 A:T50561 3.7 65.8 1.0 C14 A:T50561 3.7 66.1 1.0 CG A:TYR181 3.7 65.5 1.0 C19 A:T50561 3.8 47.1 1.0 C22 A:T50561 3.8 52.2 1.0 CB A:TYR181 3.8 52.5 1.0 C15 A:T50561 4.2 66.3 1.0 N3 A:T50561 4.3 52.5 1.0 C8 A:T50561 4.3 53.8 1.0 CE2 A:TYR181 4.3 66.7 1.0 C20 A:T50561 4.4 50.2 1.0 CG A:LEU100 4.4 61.3 1.0 C21 A:T50561 4.4 52.3 1.0 F2 A:T50561 4.4 63.1 1.0 CD1 A:TYR181 4.5 60.6 1.0 CD1 A:LEU100 4.6 52.7 1.0 F4 A:T50561 4.7 72.2 1.0 C9 A:T50561 4.9 49.3 1.0 CG B:GLU138 4.9 74.0 1.0 CZ A:TYR181 5.0 65.6 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F561 b:72.2 occ:1.00 F4 A:T50561 0.0 72.2 1.0 C16 A:T50561 1.3 65.8 1.0 C11 A:T50561 2.3 62.6 1.0 C15 A:T50561 2.4 66.3 1.0 C10 A:T50561 2.8 56.1 1.0 C7 A:T50561 3.2 54.1 1.0 CE2 A:TYR188 3.3 69.3 1.0 CD2 A:TYR188 3.3 69.1 1.0 C12 A:T50561 3.6 65.0 1.0 N1 A:T50561 3.6 48.9 1.0 C14 A:T50561 3.7 66.1 1.0 CZ A:TYR188 3.7 72.3 1.0 C8 A:T50561 3.7 53.8 1.0 CG A:TYR188 3.8 68.3 1.0 CD1 A:LEU234 3.9 75.1 1.0 C13 A:T50561 4.1 68.5 1.0 CE1 A:TYR188 4.2 70.8 1.0 CD1 A:TYR188 4.2 70.5 1.0 C6 A:T50561 4.4 54.0 1.0 OH A:TYR188 4.5 68.0 1.0 CD2 A:PHE227 4.6 81.6 1.0 CB A:PHE227 4.6 86.4 1.0 CB A:TYR188 4.7 68.0 1.0 CG A:PHE227 4.7 82.9 1.0 F3 A:T50561 4.7 63.6 1.0 C2 A:T50561 4.9 50.1 1.0 CG A:LEU234 5.0 74.8 1.0

M.L.Morningstar, T.Roth, M.K.Smith, M.Zajac, K.Watson, R.W.Buckheit, K.Das, W.Zhang, E.Arnold, C.J.Michejda. Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Thr-50 To Be Published.