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Chlorine in PDB 4rw4: Crystal Structure of Hiv-1 Reverse Transcriptase (K103N,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 (K103N,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 (K103N,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 (K103N,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: 4rw4 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) 35.52 / 2.67
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 163.672, 74.063, 108.413, 90.00, 100.58, 90.00
R / Rfree (%) 23.1 / 27.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (K103N,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 4rw4). 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 (K103N,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: 4rw4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4rw4

Go back to Chlorine Binding Sites List in 4rw4
Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase (K103N,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 (K103N,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:78.5
occ:1.00
 CL7 A:494601 0.0 78.5 1.0
C01 A:494601 1.7 45.4 1.0
C00 A:494601 2.7 47.5 1.0
C02 A:494601 2.7 45.6 1.0
ND2 A:ASN103 3.2 77.8 1.0
NZ A:LYS101 3.3 60.5 1.0
CB A:VAL179 3.4 71.9 1.0
CG1 A:VAL179 3.7 70.0 1.0
CD A:LYS101 3.8 73.0 1.0
C05 A:494601 4.0 45.2 1.0
C03 A:494601 4.0 47.3 1.0
CG2 A:VAL179 4.1 71.4 1.0
CG A:ASN103 4.1 76.6 1.0
CE A:LYS101 4.1 73.2 1.0
O A:VAL179 4.3 71.3 1.0
O A:GLY190 4.3 77.3 1.0
CA A:GLY190 4.3 63.4 1.0
C A:GLY190 4.5 75.9 1.0
CA A:VAL179 4.5 76.0 1.0
OD1 A:ASN103 4.5 78.9 1.0
C04 A:494601 4.6 46.4 1.0
N A:GLY190 4.6 63.9 1.0
C A:VAL179 4.6 73.8 1.0
N A:VAL179 4.8 81.4 1.0
O0B A:494601 5.0 51.6 1.0

Chlorine binding site 2 out of 2 in 4rw4

Go back to Chlorine Binding Sites List in 4rw4
Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase (K103N,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 (K103N,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:72.6
occ:1.00
 CL0 A:494601 0.0 72.6 1.0
C0E A:494601 1.7 55.8 1.0
C0D A:494601 2.7 60.4 1.0
C0F A:494601 2.7 55.2 1.0
CB A:PRO95 3.5 45.0 1.0
CD2 A:LEU100 3.6 50.4 1.0
CG A:PRO95 3.9 47.6 1.0
C0C A:494601 4.0 48.4 1.0
C0G A:494601 4.0 50.2 1.0
CD2 A:TYR188 4.2 59.6 1.0
CD1 A:LEU100 4.3 51.5 1.0
CH2 A:TRP229 4.5 65.0 1.0
CG A:LEU100 4.5 48.2 1.0
C0H A:494601 4.5 43.7 1.0
CB A:CYS181 4.6 63.7 1.0
CE2 A:TYR188 4.6 57.2 1.0
CZ2 A:TRP229 4.8 61.7 1.0
SG A:CYS181 4.8 75.2 1.0
CZ3 A:TRP229 4.9 66.3 1.0
CA A:PRO95 4.9 52.5 1.0
CG A:TYR188 5.0 61.4 1.0
CD A:PRO95 5.0 57.4 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 01:36:20 2024

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