Chlorine in PDB 8u6g: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- (2-(3-Acryloyl-2-Oxo-2,3-Dihydro-1H-Benzo[D]Imidazol-1-Yl)Ethoxy)-4- Chlorophenoxy)-5-Chlorobenzonitrile (JLJ744), A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- (2-(3-Acryloyl-2-Oxo-2,3-Dihydro-1H-Benzo[D]Imidazol-1-Yl)Ethoxy)-4- Chlorophenoxy)-5-Chlorobenzonitrile (JLJ744), A Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- (2-(3-Acryloyl-2-Oxo-2,3-Dihydro-1H-Benzo[D]Imidazol-1-Yl)Ethoxy)-4- Chlorophenoxy)-5-Chlorobenzonitrile (JLJ744), A Non-Nucleoside Inhibitor:
2.7.7.49; 2.7.7.7; 3.1.26.13;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- (2-(3-Acryloyl-2-Oxo-2,3-Dihydro-1H-Benzo[D]Imidazol-1-Yl)Ethoxy)-4- Chlorophenoxy)-5-Chlorobenzonitrile (JLJ744), A Non-Nucleoside Inhibitor, PDB code: 8u6g was solved by G.Prucha, Z.Carter, W.L.Jorgensen, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 99.30 / 2.77
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 224.206, 68.746, 104.123, 90, 107.42, 90
R / Rfree (%) 21.3 / 27

Other elements in 8u6g:

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- (2-(3-Acryloyl-2-Oxo-2,3-Dihydro-1H-Benzo[D]Imidazol-1-Yl)Ethoxy)-4- Chlorophenoxy)-5-Chlorobenzonitrile (JLJ744), A Non-Nucleoside Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- (2-(3-Acryloyl-2-Oxo-2,3-Dihydro-1H-Benzo[D]Imidazol-1-Yl)Ethoxy)-4- Chlorophenoxy)-5-Chlorobenzonitrile (JLJ744), A Non-Nucleoside Inhibitor (pdb code 8u6g). 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 3-(2- (2-(3-Acryloyl-2-Oxo-2,3-Dihydro-1H-Benzo[D]Imidazol-1-Yl)Ethoxy)-4- Chlorophenoxy)-5-Chlorobenzonitrile (JLJ744), A Non-Nucleoside Inhibitor, PDB code: 8u6g:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8u6g

Go back to Chlorine Binding Sites List in 8u6g
Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- (2-(3-Acryloyl-2-Oxo-2,3-Dihydro-1H-Benzo[D]Imidazol-1-Yl)Ethoxy)-4- Chlorophenoxy)-5-Chlorobenzonitrile (JLJ744), 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 3-(2- (2-(3-Acryloyl-2-Oxo-2,3-Dihydro-1H-Benzo[D]Imidazol-1-Yl)Ethoxy)-4- Chlorophenoxy)-5-Chlorobenzonitrile (JLJ744), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:94.2
occ:1.00
 CL1 A:VVE601 0.0 94.2 1.0
C9 A:VVE601 1.7 90.5 1.0
C8 A:VVE601 2.7 88.7 1.0
C10 A:VVE601 2.7 83.5 1.0
CG1 A:VAL179 3.4 89.5 1.0
CZ A:TYR181 3.8 104.2 1.0
CE2 A:TYR181 3.8 97.4 1.0
OH A:TYR181 3.9 112.4 1.0
CB A:VAL179 3.9 85.9 1.0
C7 A:VVE601 4.0 82.1 1.0
C11 A:VVE601 4.0 91.1 1.0
CG A:LYS101 4.2 146.2 1.0
O A:LYS101 4.4 95.4 1.0
CE1 A:TYR181 4.4 97.2 1.0
CD2 A:TYR181 4.4 90.5 1.0
C12 A:VVE601 4.5 81.8 1.0
CA A:GLY190 4.5 105.4 1.0
CB A:LYS101 4.7 131.5 1.0
CB A:LYS103 4.7 102.0 1.0
CG2 A:VAL179 4.8 87.4 1.0
N A:GLY190 4.8 85.1 1.0
O A:VAL179 4.8 105.0 1.0
O A:GLY190 4.8 149.9 1.0
C A:GLY190 4.9 127.7 1.0
CD1 A:TYR181 4.9 83.0 1.0
CG A:TYR181 5.0 86.6 1.0

Chlorine binding site 2 out of 2 in 8u6g

Go back to Chlorine Binding Sites List in 8u6g
Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- (2-(3-Acryloyl-2-Oxo-2,3-Dihydro-1H-Benzo[D]Imidazol-1-Yl)Ethoxy)-4- Chlorophenoxy)-5-Chlorobenzonitrile (JLJ744), 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 3-(2- (2-(3-Acryloyl-2-Oxo-2,3-Dihydro-1H-Benzo[D]Imidazol-1-Yl)Ethoxy)-4- Chlorophenoxy)-5-Chlorobenzonitrile (JLJ744), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:115.2
occ:1.00
 CL2 A:VVE601 0.0 115.2 1.0
C15 A:VVE601 1.7 129.6 1.0
C14 A:VVE601 2.7 115.1 1.0
C16 A:VVE601 2.7 122.3 1.0
CG A:PRO95 3.5 65.4 1.0
CD2 A:TYR188 3.7 97.9 1.0
CZ2 A:TRP229 3.8 85.5 1.0
CH2 A:TRP229 3.9 80.7 1.0
C13 A:VVE601 4.0 110.6 1.0
CD2 A:LEU100 4.0 101.9 1.0
C17 A:VVE601 4.0 104.8 1.0
CE2 A:TYR188 4.1 105.1 1.0
CE2 A:TRP229 4.2 89.0 1.0
CD1 A:LEU100 4.3 121.7 1.0
CB A:PRO95 4.3 70.4 1.0
CG A:LEU100 4.4 92.2 1.0
CZ3 A:TRP229 4.4 97.8 1.0
C19 A:VVE601 4.5 110.3 1.0
CG A:TYR188 4.7 99.5 1.0
CD A:PRO95 4.7 66.3 1.0
CD2 A:TRP229 4.7 87.3 1.0
CE3 A:TRP229 4.8 95.4 1.0
CD2 A:TYR181 4.8 90.5 1.0
NE1 A:TRP229 4.9 97.0 1.0

Reference:

G.R.Prucha, S.Henry, K.Hollander, Z.J.Carter, K.A.Spasov, W.L.Jorgensen, K.S.Anderson. Covalent and Noncovalent Strategies For Targeting LYS102 in Hiv-1 Reverse Transcriptase. Eur.J.Med.Chem. V. 262 15894 2023.
ISSN: ISSN 0223-5234
PubMed: 37883896
DOI: 10.1016/J.EJMECH.2023.115894
Page generated: Tue Jul 30 13:03:18 2024

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