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Chlorine in PDB 4lsl: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-(4-Chloro-2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)Phenyl)Acrylonitrile (JLJ476), A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-(4-Chloro-2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)Phenyl)Acrylonitrile (JLJ476), A Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-(4-Chloro-2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)Phenyl)Acrylonitrile (JLJ476), A Non-Nucleoside Inhibitor:
2.7.7.49;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-(4-Chloro-2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)Phenyl)Acrylonitrile (JLJ476), A Non-Nucleoside Inhibitor, PDB code: 4lsl 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) 34.77 / 2.69
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 224.872, 69.316, 104.341, 90.00, 106.38, 90.00
R / Rfree (%) 24.4 / 27

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-(4-Chloro-2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)Phenyl)Acrylonitrile (JLJ476), A Non-Nucleoside Inhibitor (pdb code 4lsl). 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 in Complex with (E)- 3-(3-(4-Chloro-2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)Phenyl)Acrylonitrile (JLJ476), A Non-Nucleoside Inhibitor, PDB code: 4lsl:

Chlorine binding site 1 out of 1 in 4lsl

Go back to Chlorine Binding Sites List in 4lsl
Chlorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-(4-Chloro-2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)Phenyl)Acrylonitrile (JLJ476), 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 in Complex with (E)- 3-(3-(4-Chloro-2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy) Phenoxy)Phenyl)Acrylonitrile (JLJ476), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:77.6
occ:1.00
 CL1 A:1YQ601 0.0 77.6 1.0
C01 A:1YQ601 1.7 77.6 1.0
O A:HOH713 2.6 50.4 1.0
C00 A:1YQ601 2.7 77.6 1.0
C02 A:1YQ601 2.7 77.6 1.0
O A:HOH714 3.2 53.9 1.0
CG1 A:VAL179 3.3 72.5 1.0
CG2 A:VAL179 3.6 77.6 1.0
OH A:TYR181 3.7 73.0 1.0
CD A:LYS103 3.9 90.2 1.0
CE A:LYS103 3.9 99.1 1.0
CZ A:TYR181 4.0 73.5 1.0
C05 A:1YQ601 4.0 77.6 1.0
C03 A:1YQ601 4.0 77.6 1.0
CB A:VAL179 4.1 63.2 1.0
CG A:LYS103 4.2 91.5 1.0
CE2 A:TYR181 4.4 85.3 1.0
NZ A:LYS103 4.5 90.7 1.0
C04 A:1YQ601 4.5 77.6 1.0
CE1 A:TYR181 4.6 63.1 1.0
O A:LYS101 4.7 68.8 1.0
O0B A:1YQ601 4.9 77.6 1.0
CB A:LYS103 4.9 89.9 1.0

Reference:

K.M.Frey, W.T.Gray, K.A.Spasov, M.Bollini, R.Gallardo-Macias, W.L.Jorgensen, K.S.Anderson. Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting Hiv-1 Reverse Transcriptase. Chem.Biol.Drug Des. V. 83 541 2014.
ISSN: ISSN 1747-0277
PubMed: 24289305
DOI: 10.1111/CBDD.12266
Page generated: Fri Jul 11 18:44:27 2025

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