Chlorine in PDB 1s9e: Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R129385

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R129385:
2.7.7.49;

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R129385, PDB code: 1s9e was solved by K.Das, A.D.Clark Jr., D.W.Ludovici, M.J.Kukla, B.Decorte, P.J.Lewi, S.H.Hughes, P.A.Janssen, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	226.800, 69.300, 104.100, 90.00, 106.70, 90.00
R / Rfree (%)	25.3 / 31.6

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R129385 (pdb code 1s9e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R129385, PDB code: 1s9e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R129385


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R129385 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:43.7 occ:1.00 CL2 A:ADB701 0.0 43.7 1.0 C2 A:ADB701 1.7 55.1 1.0 C3 A:ADB701 2.7 56.3 1.0 C1 A:ADB701 2.8 52.9 1.0 O7 A:ADB701 3.1 56.6 1.0 CD2 A:LEU100 3.3 56.9 1.0 CG A:PRO95 3.4 56.0 1.0 CD1 A:LEU100 3.5 54.4 1.0 CD1 A:TYR181 3.5 64.4 1.0 CE1 A:TYR181 3.7 63.0 1.0 C8 A:ADB701 3.8 55.8 1.0 CG A:LEU100 3.9 55.4 1.0 CB A:PRO95 3.9 52.8 1.0 CG A:TYR181 4.0 65.8 1.0 C4 A:ADB701 4.0 57.4 1.0 C6 A:ADB701 4.1 48.5 1.0 CH2 A:TRP229 4.2 80.1 1.0 CZ A:TYR181 4.3 59.1 1.0 N1 A:ADB701 4.4 57.8 1.0 CZ2 A:TRP229 4.4 81.5 1.0 N3 A:ADB701 4.5 54.9 1.0 C5 A:ADB701 4.6 51.0 1.0 CD2 A:TYR181 4.6 64.8 1.0 CB A:TYR181 4.6 65.5 1.0 CE2 A:TYR181 4.7 58.0 1.0 CD A:PRO95 4.8 57.5 1.0 CZ3 A:TRP229 4.9 82.4 1.0 OH A:TYR181 5.0 56.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R129385


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R129385 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:41.5 occ:1.00 CL6 A:ADB701 0.0 41.5 1.0 C6 A:ADB701 1.7 48.5 1.0 C5 A:ADB701 2.7 51.0 1.0 C1 A:ADB701 2.8 52.9 1.0 O7 A:ADB701 3.1 56.6 1.0 N1 A:ADB701 3.3 57.8 1.0 C8 A:ADB701 3.4 55.8 1.0 CG2 A:VAL179 3.7 75.2 1.0 CB A:TYR188 3.7 66.7 1.0 C16 A:ADB701 3.7 59.9 1.0 CB A:TYR181 4.0 65.5 1.0 O A:VAL179 4.0 72.7 1.0 C4 A:ADB701 4.1 57.4 1.0 C2 A:ADB701 4.1 55.1 1.0 N A:TYR181 4.2 66.3 1.0 C9 A:ADB701 4.3 58.5 1.0 C A:TYR188 4.4 66.4 1.0 CB A:VAL179 4.4 73.9 1.0 O A:TYR188 4.4 67.9 1.0 C15 A:ADB701 4.4 57.4 1.0 N3 A:ADB701 4.5 54.9 1.0 C A:VAL179 4.5 73.5 1.0 N A:GLY190 4.5 66.8 1.0 C3 A:ADB701 4.6 56.3 1.0 CA A:TYR188 4.7 65.7 1.0 N A:VAL189 4.7 66.7 1.0 CG A:TYR188 4.7 68.1 1.0 C11 A:ADB701 4.7 58.7 1.0 CA A:TYR181 4.8 67.4 1.0 N5 A:ADB701 4.8 55.7 1.0 C A:VAL189 4.9 67.1 1.0 CD2 A:TYR188 5.0 67.4 1.0

K.Das, A.D.Clark, P.J.Lewi, J.Heeres, M.R.De Jonge, L.M.Koymans, H.M.Vinkers, F.Daeyaert, D.W.Ludovici, M.J.Kukla, B.De Corte, R.W.Kavash, C.Y.Ho, H.Ye, M.A.Lichtenstein, K.Andries, R.Pauwels, P.L.Boyer, P.Clark, S.H.Hughes, P.A.Janssen, E.Arnold. Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-Nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective Against Wild-Type and Drug-Resistant Hiv-1 Variants. J.Med.Chem. V. 47 2550 2004.
ISSN: ISSN 0022-2623
PubMed: 15115397
DOI: 10.1021/JM030558S