Chlorine in PDB 2ynf: Hiv-1 Reverse Transcriptase Y188L Mutant in Complex with Inhibitor GSK560

All present enzymatic activity of Hiv-1 Reverse Transcriptase Y188L Mutant in Complex with Inhibitor GSK560:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

The structure of Hiv-1 Reverse Transcriptase Y188L Mutant in Complex with Inhibitor GSK560, PDB code: 2ynf was solved by P.Chong, P.Sebahar, M.Youngman, D.Garrido, H.Zhang, E.L.Stewart, R.T.Nolte, L.Wang, R.G.Ferris, M.Edelstein, K.Weaver, A.Mathis, A.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.57 / 2.36
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	119.578, 154.508, 157.026, 90.00, 90.00, 90.00
R / Rfree (%)	19.722 / 23.631

The structure of Hiv-1 Reverse Transcriptase Y188L Mutant in Complex with Inhibitor GSK560 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Magnesium	(Mg)	3 atoms
Bromine	(Br)	1 atom

The binding sites of Chlorine atom in the Hiv-1 Reverse Transcriptase Y188L Mutant in Complex with Inhibitor GSK560 (pdb code 2ynf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hiv-1 Reverse Transcriptase Y188L Mutant in Complex with Inhibitor GSK560, PDB code: 2ynf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Reverse Transcriptase Y188L Mutant in Complex with Inhibitor GSK560


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Reverse Transcriptase Y188L Mutant in Complex with Inhibitor GSK560 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1563 b:51.3 occ:1.00 CL A:WHU1563 0.0 51.3 1.0 C04 A:WHU1563 1.7 39.2 1.0 N03 A:WHU1563 2.7 41.5 1.0 C06 A:WHU1563 2.8 36.8 1.0 N10 A:WHU1563 3.1 33.1 1.0 O A:HIS235 3.3 68.2 1.0 O A:LEU234 3.3 65.8 1.0 C08 A:WHU1563 3.4 34.7 1.0 C A:HIS235 3.5 71.2 1.0 C02 A:WHU1563 3.8 39.7 1.0 N A:PRO236 3.9 74.9 1.0 N07 A:WHU1563 3.9 38.4 1.0 CD2 A:PHE227 3.9 67.3 1.0 C A:LEU234 3.9 64.6 1.0 CE2 A:PHE227 3.9 69.4 1.0 F29 A:WHU1563 4.0 32.0 1.0 CA A:PRO236 4.1 75.5 1.0 CA A:HIS235 4.1 71.0 1.0 N A:HIS235 4.2 66.8 1.0 C11 A:WHU1563 4.4 32.3 1.0 OH A:TYR318 4.4 39.8 1.0 CB A:LEU234 4.5 57.9 1.0 CD A:PRO236 4.6 79.1 1.0 CB A:VAL106 4.6 48.4 1.0 CB A:PRO225 4.6 85.2 1.0 O09 A:WHU1563 4.7 32.3 1.0 C28 A:WHU1563 4.7 29.4 1.0 CG2 A:VAL106 4.7 47.8 1.0 CG1 A:VAL106 4.8 45.8 1.0 CA A:LEU234 4.8 60.7 1.0 CG A:PRO225 4.9 86.3 1.0 CG A:PRO236 4.9 81.8 1.0 C12 A:WHU1563 4.9 29.5 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Reverse Transcriptase Y188L Mutant in Complex with Inhibitor GSK560


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Reverse Transcriptase Y188L Mutant in Complex with Inhibitor GSK560 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1563 b:47.5 occ:1.00 CL2 A:WHU1563 0.0 47.5 1.0 C21 A:WHU1563 1.8 41.2 1.0 C23 A:WHU1563 2.7 38.6 1.0 C20 A:WHU1563 2.7 38.6 1.0 CH2 A:TRP229 3.6 44.3 1.0 CZ3 A:TRP229 3.8 46.2 1.0 CZ2 A:TRP229 3.9 44.3 1.0 CD1 A:LEU100 3.9 34.6 1.0 CD1 A:LEU188 3.9 48.5 1.0 C24 A:WHU1563 4.0 37.4 1.0 C19 A:WHU1563 4.0 36.4 1.0 CE3 A:TRP229 4.1 48.4 1.0 CB A:PRO95 4.2 31.3 1.0 CE2 A:TRP229 4.2 46.3 1.0 CD2 A:LEU100 4.3 32.5 1.0 CD2 A:TRP229 4.3 48.6 1.0 CD1 A:LEU234 4.4 52.9 1.0 CG A:LEU100 4.6 33.7 1.0 CG A:PRO95 4.6 30.9 1.0 C27 A:WHU1563 4.6 35.2 1.0 O A:PRO95 5.0 31.1 1.0

P.Chong, P.Sebahar, M.Youngman, D.Garrido, H.Zhang, E.L.Stewart, R.T.Nolte, L.Wang, R.G.Ferris, M.Edelstein, K.Weaver, A.Mathis, A.Peat. Rational Design of Potent Non-Nucleoside Inhibitors of Hiv- 1 Reverse Transcriptase. J.Med.Chem. V. 55 10601 2012.
ISSN: ISSN 0022-2623
PubMed: 23137340
DOI: 10.1021/JM301294G