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Chlorine in PDB 4rw9: Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ532), A Non- Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ532), A Non- Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ532), A Non- Nucleoside Inhibitor:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ532), A Non- Nucleoside Inhibitor, PDB code: 4rw9 was solved by K.M.Frey, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.81 / 2.99
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 161.416, 74.026, 108.102, 90.00, 99.69, 90.00
R / Rfree (%) 23.2 / 28

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ532), A Non- Nucleoside Inhibitor (pdb code 4rw9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ532), A Non- Nucleoside Inhibitor, PDB code: 4rw9:

Chlorine binding site 1 out of 1 in 4rw9

Go back to Chlorine Binding Sites List in 4rw9
Chlorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ532), A Non- Nucleoside Inhibitor


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 (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ532), A Non- Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:49.9
occ:1.00
 CL1 A:3X6601 0.0 49.9 1.0
C0E A:3X6601 1.7 45.1 1.0
C0D A:3X6601 2.7 39.9 1.0
C0F A:3X6601 2.7 43.6 1.0
CB A:PRO95 3.7 32.8 1.0
CD2 A:LEU100 3.8 33.1 1.0
CG A:PRO95 3.9 42.1 1.0
C0C A:3X6601 4.0 27.7 1.0
C0G A:3X6601 4.0 38.4 1.0
CD2 A:TYR188 4.1 46.5 1.0
CB A:CYS181 4.2 41.5 1.0
SG A:CYS181 4.2 50.7 1.0
CD1 A:LEU100 4.3 33.4 1.0
CH2 A:TRP229 4.3 48.6 1.0
CE2 A:TYR188 4.5 41.6 1.0
C0H A:3X6601 4.5 28.9 1.0
CZ2 A:TRP229 4.6 49.8 1.0
CG A:LEU100 4.6 30.4 1.0
CZ3 A:TRP229 4.9 45.1 1.0
CG A:TYR188 5.0 46.2 1.0

Reference:

K.M.Frey, D.E.Puleo, K.A.Spasov, M.Bollini, W.L.Jorgensen, K.S.Anderson. Structure-Based Evaluation of Non-Nucleoside Inhibitors with Improved Potency and Solubility That Target Hiv Reverse Transcriptase Variants. J.Med.Chem. V. 58 2737 2015.
ISSN: ISSN 0022-2623
PubMed: 25700160
DOI: 10.1021/JM501908A
Page generated: Sat Dec 12 11:12:26 2020

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