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Chlorine in PDB 4h4m: Crystal Structure of Hiv-1 Reverse Transcriptase 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 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 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 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: 4h4m 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) 36.64 / 2.85
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 225.133, 69.208, 104.138, 90.00, 106.43, 90.00
R / Rfree (%) 23.3 / 27.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase 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 4h4m). 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 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: 4h4m:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4h4m

Go back to Chlorine Binding Sites List in 4h4m
Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase 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 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:46.0
occ:1.00
 CL7 A:494601 0.0 46.0 1.0
C01 A:494601 1.7 46.0 1.0
C00 A:494601 2.7 46.0 1.0
C02 A:494601 2.7 46.0 1.0
CG1 A:VAL179 3.3 35.5 1.0
OH A:TYR181 3.6 32.8 1.0
CG A:LYS103 3.7 48.5 1.0
CE A:LYS103 3.8 56.1 1.0
CE2 A:TYR181 3.8 45.1 1.0
CZ A:TYR181 3.8 33.2 1.0
C03 A:494601 4.0 46.0 1.0
C05 A:494601 4.0 46.0 1.0
CG2 A:VAL179 4.0 40.6 1.0
CB A:VAL179 4.3 26.2 1.0
O A:LYS101 4.4 40.1 1.0
CD A:LYS103 4.4 47.2 1.0
C04 A:494601 4.5 46.0 1.0
CD2 A:TYR181 4.7 39.1 1.0
CE1 A:TYR181 4.7 22.9 1.0

Chlorine binding site 2 out of 2 in 4h4m

Go back to Chlorine Binding Sites List in 4h4m
Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase 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 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:46.0
occ:1.00
 CL0 A:494601 0.0 46.0 1.0
C0E A:494601 1.7 46.0 1.0
C0D A:494601 2.7 46.0 1.0
C0F A:494601 2.7 46.0 1.0
CG A:PRO95 3.4 12.7 1.0
CD2 A:LEU100 3.6 24.5 1.0
CH2 A:TRP229 3.7 20.8 1.0
CB A:PRO95 3.8 12.7 1.0
C0C A:494601 4.0 46.0 1.0
C0G A:494601 4.1 46.0 1.0
CZ3 A:TRP229 4.1 26.9 1.0
CD1 A:LEU100 4.1 18.0 1.0
CD2 A:TYR181 4.2 39.1 1.0
CZ2 A:TRP229 4.3 26.4 1.0
CD2 A:TYR188 4.4 38.9 1.0
CG A:LEU100 4.4 13.4 1.0
C0H A:494601 4.5 46.0 1.0
O A:PRO95 4.7 46.6 1.0
CD A:PRO95 4.8 12.7 1.0
CE2 A:TYR188 4.8 40.6 1.0
CE3 A:TRP229 4.9 28.0 1.0
CE2 A:TYR181 4.9 45.1 1.0

Reference:

K.M.Frey, M.Bollini, A.C.Mislak, J.A.Cisneros, R.Gallardo-Macias, W.L.Jorgensen, K.S.Anderson. Crystal Structures of Hiv-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions For Drug Design. J.Am.Chem.Soc. V. 134 19501 2012.
ISSN: ISSN 0002-7863
PubMed: 23163887
DOI: 10.1021/JA3092642
Page generated: Sun Jul 21 15:27:10 2024

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