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Chlorine in PDB 4rw6: Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(4-Chloro-2-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ494), A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(4-Chloro-2-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ494), 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-(4-Chloro-2-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ494), 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-(4-Chloro-2-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ494), A Non-Nucleoside Inhibitor, PDB code: 4rw6 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) 43.08 / 2.63
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 161.325, 73.939, 107.601, 90.00, 99.76, 90.00
R / Rfree (%) 23.4 / 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-(4-Chloro-2-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ494), A Non-Nucleoside Inhibitor (pdb code 4rw6). 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 (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(4-Chloro-2-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ494), A Non-Nucleoside Inhibitor, PDB code: 4rw6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4rw6

Go back to Chlorine Binding Sites List in 4rw6
Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(4-Chloro-2-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ494), 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-(4-Chloro-2-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ494), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:70.2
occ:1.00
 CL7 A:494601 0.0 70.2 1.0
C01 A:494601 1.7 48.0 1.0
C00 A:494601 2.7 50.9 1.0
C02 A:494601 2.7 47.4 1.0
CB A:VAL179 3.3 59.8 1.0
CG1 A:VAL179 3.5 53.1 1.0
CE A:LYS103 3.8 61.0 1.0
CD A:LYS103 3.8 57.4 1.0
CG2 A:VAL179 3.9 61.2 1.0
C05 A:494601 4.0 46.4 1.0
C03 A:494601 4.0 45.5 1.0
CG A:LYS103 4.2 60.0 1.0
CA A:GLY190 4.3 57.7 1.0
NZ A:LYS103 4.3 57.5 1.0
O A:VAL179 4.5 59.3 1.0
C04 A:494601 4.5 45.8 1.0
CA A:VAL179 4.6 61.5 1.0
N A:GLY190 4.6 60.0 1.0
C A:GLY190 4.7 66.0 1.0
O A:GLY190 4.7 66.0 1.0
O A:LYS101 4.8 53.9 1.0
C A:VAL179 4.8 59.1 1.0
CB A:LYS103 4.9 60.0 1.0
O0B A:494601 4.9 51.8 1.0

Chlorine binding site 2 out of 2 in 4rw6

Go back to Chlorine Binding Sites List in 4rw6
Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(4-Chloro-2-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ494), A Non-Nucleoside Inhibitor


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 (Y181C) Variant in Complex with (E)-3-(3-Chloro-5-(4-Chloro-2-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ494), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:67.1
occ:1.00
 CL0 A:494601 0.0 67.1 1.0
C0E A:494601 1.7 54.6 1.0
C0D A:494601 2.7 53.9 1.0
C0F A:494601 2.7 54.8 1.0
CD2 A:LEU100 3.5 48.2 1.0
CB A:PRO95 3.5 52.7 1.0
CG A:PRO95 3.8 52.4 1.0
C0C A:494601 4.0 50.6 1.0
C0G A:494601 4.0 50.5 1.0
CD2 A:TYR188 4.0 58.0 1.0
CD1 A:LEU100 4.1 52.2 1.0
CB A:CYS181 4.4 57.1 1.0
CG A:LEU100 4.4 50.5 1.0
CE2 A:TYR188 4.4 56.1 1.0
CH2 A:TRP229 4.5 58.8 1.0
C0H A:494601 4.5 48.1 1.0
CZ2 A:TRP229 4.5 62.1 1.0
SG A:CYS181 4.6 62.9 1.0
CG A:TYR188 4.9 56.3 1.0
CD A:PRO95 4.9 57.0 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: Fri Jul 26 01:36:38 2024

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