Chlorine in PDB 2yni: Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952

All present enzymatic activity of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

The structure of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952, PDB code: 2yni 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)	39.13 / 2.49
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.497, 154.577, 156.406, 90.00, 90.00, 90.00
R / Rfree (%)	20.214 / 25.36

The structure of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952 (pdb code 2yni). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952, PDB code: 2yni:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952


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 in Complex with Inhibitor GSK952 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1561 b:50.8 occ:1.00 CL1 A:CXD1561 0.0 50.8 1.0 C12 A:CXD1561 1.7 45.6 1.0 N11 A:CXD1561 2.7 47.2 1.0 C08 A:CXD1561 2.8 43.1 1.0 N05 A:CXD1561 3.1 38.5 1.0 O A:HIS235 3.4 40.2 1.0 O A:LEU234 3.4 39.0 1.0 C06 A:CXD1561 3.5 38.6 1.0 C A:HIS235 3.6 39.5 1.0 C10 A:CXD1561 3.8 42.4 1.0 CE2 A:PHE227 3.8 44.8 1.0 CD2 A:PHE227 3.8 43.0 1.0 F01 A:CXD1561 3.9 34.3 1.0 N A:PRO236 3.9 40.9 1.0 N09 A:CXD1561 3.9 42.3 1.0 C A:LEU234 3.9 39.6 1.0 CA A:PRO236 4.0 40.6 1.0 CA A:HIS235 4.2 38.3 1.0 N A:HIS235 4.3 41.1 1.0 C04 A:CXD1561 4.4 36.1 1.0 CB A:VAL106 4.5 43.9 1.0 CB A:PRO225 4.5 53.3 1.0 CB A:LEU234 4.5 36.4 1.0 CG A:PRO225 4.6 56.0 1.0 OH A:TYR318 4.6 38.1 1.0 CG2 A:VAL106 4.6 43.9 1.0 C02 A:CXD1561 4.6 33.5 1.0 CD A:PRO236 4.6 40.9 1.0 O07 A:CXD1561 4.7 33.6 1.0 CG1 A:VAL106 4.8 40.1 1.0 CA A:LEU234 4.9 35.5 1.0 C03 A:CXD1561 4.9 34.6 1.0 CG A:PRO236 4.9 42.1 1.0

Chlorine binding site 2 out of 3 in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952


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 in Complex with Inhibitor GSK952 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1561 b:34.8 occ:1.00 CL2 A:CXD1561 0.0 34.8 1.0 C16 A:CXD1561 1.7 33.7 1.0 C18 A:CXD1561 2.6 34.3 1.0 C15 A:CXD1561 2.8 34.7 1.0 O19 A:CXD1561 2.8 36.4 1.0 CD1 A:TYR181 3.5 38.3 1.0 O A:TYR188 3.5 34.0 1.0 C A:TYR188 3.6 33.8 1.0 N A:VAL189 3.8 36.7 1.0 CB A:TYR188 3.8 35.0 1.0 N A:GLY190 3.8 40.0 1.0 CE1 A:TYR181 3.8 39.7 1.0 C20 A:CXD1561 3.8 34.0 1.0 CG2 A:VAL179 3.9 43.2 1.0 C A:VAL189 3.9 39.0 1.0 C02 A:CXD1561 3.9 33.5 1.0 C14 A:CXD1561 4.0 35.2 1.0 C21 A:CXD1561 4.1 33.9 1.0 CA A:GLY190 4.2 39.9 1.0 CA A:VAL189 4.2 38.1 1.0 CA A:TYR188 4.2 35.4 1.0 O A:VAL189 4.4 40.2 1.0 CG1 A:VAL106 4.5 40.1 1.0 C03 A:CXD1561 4.5 34.6 1.0 O A:VAL179 4.6 35.7 1.0 CG2 A:VAL106 4.6 43.9 1.0 CG A:TYR181 4.6 38.7 1.0 C28 A:CXD1561 5.0 32.8 1.0 F01 A:CXD1561 5.0 34.3 1.0

Chlorine binding site 3 out of 3 in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK952 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1561 b:32.7 occ:1.00 CL3 A:CXD1561 0.0 32.7 1.0 C22 A:CXD1561 1.8 34.1 1.0 C24 A:CXD1561 2.7 33.7 1.0 C21 A:CXD1561 2.7 33.9 1.0 CH2 A:TRP229 3.9 36.9 1.0 CZ3 A:TRP229 3.9 38.2 1.0 CD2 A:TYR188 4.0 35.0 1.0 C25 A:CXD1561 4.0 34.3 1.0 C20 A:CXD1561 4.0 34.0 1.0 CZ2 A:TRP229 4.1 37.9 1.0 CB A:PRO95 4.1 33.3 1.0 CD2 A:LEU100 4.2 28.3 1.0 CE3 A:TRP229 4.2 38.6 1.0 CE2 A:TYR188 4.2 33.4 1.0 CE2 A:TRP229 4.3 39.3 1.0 CD1 A:LEU100 4.3 28.9 1.0 CD2 A:TRP229 4.4 39.8 1.0 CG A:PRO95 4.4 33.1 1.0 CD1 A:LEU234 4.5 38.1 1.0 C28 A:CXD1561 4.6 32.8 1.0 CG A:LEU100 4.8 29.6 1.0 CD2 A:TYR181 4.9 40.7 1.0 CG A:TYR188 4.9 34.4 1.0 CG A:TYR181 4.9 38.7 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