Chlorine in PDB 8u6h: 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

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: 8u6h 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)	170.11 / 2.99
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	112.404, 73.185, 171.583, 90, 97.51, 90
R / Rfree (%)	22 / 27.9

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 8u6h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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: 8u6h:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 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:67.7 occ:1.00 CL1 A:VVE601 0.0 67.7 1.0 C9 A:VVE601 1.7 54.6 1.0 C8 A:VVE601 2.7 53.9 1.0 C10 A:VVE601 2.7 54.6 1.0 CB A:VAL179 3.3 52.0 1.0 CG1 A:VAL179 3.4 53.3 1.0 CD A:LYS103 3.6 68.2 1.0 CG2 A:VAL179 3.8 53.7 1.0 OH A:TYR181 3.9 68.1 1.0 CG A:LYS103 3.9 60.4 1.0 CE2 A:TYR181 3.9 62.4 1.0 CZ A:TYR181 3.9 66.2 1.0 C7 A:VVE601 3.9 55.8 1.0 C11 A:VVE601 4.0 48.9 1.0 O A:VAL179 4.1 60.7 1.0 CE A:LYS103 4.4 76.4 1.0 C12 A:VVE601 4.5 53.4 1.0 CA A:VAL179 4.5 51.3 1.0 CA A:GLY190 4.5 63.9 1.0 CD2 A:TYR181 4.6 65.1 1.0 O A:GLY190 4.6 67.0 1.0 CE1 A:TYR181 4.6 66.9 1.0 C A:VAL179 4.7 60.4 1.0 O A:LYS101 4.7 64.7 1.0 N A:GLY190 4.7 55.7 1.0 C A:GLY190 4.8 69.9 1.0 O3 A:VVE601 5.0 55.7 1.0 CB A:LYS103 5.0 55.1 1.0

Chlorine binding site 2 out of 4 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:91.5 occ:1.00 CL2 A:VVE601 0.0 91.5 1.0 C15 A:VVE601 1.7 62.5 1.0 C14 A:VVE601 2.7 62.0 1.0 C16 A:VVE601 2.7 63.8 1.0 CD2 A:LEU100 3.8 62.2 1.0 CB A:PRO95 3.9 50.2 1.0 CZ2 A:TRP229 3.9 63.8 1.0 CH2 A:TRP229 4.0 64.3 1.0 C13 A:VVE601 4.0 65.9 1.0 C17 A:VVE601 4.0 64.8 1.0 CD2 A:TYR188 4.0 65.8 1.0 CG A:PRO95 4.0 55.4 1.0 CD1 A:LEU100 4.1 63.3 1.0 CE2 A:TYR188 4.3 60.6 1.0 CE2 A:TRP229 4.4 65.0 1.0 C19 A:VVE601 4.5 68.6 1.0 CZ3 A:TRP229 4.6 57.7 1.0 CD2 A:TYR181 4.6 65.1 1.0 CG A:LEU100 4.6 57.7 1.0 CG A:TYR188 4.6 68.3 1.0 CD A:PRO95 4.8 52.9 1.0 CB A:TYR188 5.0 63.7 1.0

Chlorine binding site 3 out of 4 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 3 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 C:Cl601 b:0.5 occ:1.00 CL1 C:VVE601 0.0 0.5 1.0 C9 C:VVE601 1.7 0.5 1.0 C10 C:VVE601 2.7 0.5 1.0 C8 C:VVE601 2.7 0.5 1.0 H1 C:VVE601 2.8 0.5 1.0 H14 C:VVE601 2.8 0.5 1.0 CE2 C:TYR181 3.2 30.0 1.0 OH C:TYR181 3.3 30.0 1.0 CG1 C:VAL179 3.4 93.8 1.0 CE C:LYS103 3.6 127.8 1.0 CZ C:TYR181 3.6 30.0 1.0 CG C:LYS103 3.8 112.2 1.0 C11 C:VVE601 4.0 0.5 1.0 C7 C:VVE601 4.0 0.5 1.0 O C:LYS101 4.0 122.8 1.0 CB C:VAL179 4.0 98.4 1.0 CD2 C:TYR181 4.3 30.0 1.0 CD C:LYS103 4.3 115.1 1.0 CG2 C:VAL179 4.4 114.1 1.0 C12 C:VVE601 4.5 0.5 1.0 N C:LYS101 4.5 116.7 1.0 CG C:LYS101 4.6 101.0 1.0 H2 C:VVE601 4.7 0.5 1.0 CB C:LYS101 4.7 104.4 1.0 NZ C:LYS103 4.8 135.2 1.0 CE1 C:TYR181 4.8 30.0 1.0 C C:LYS101 4.9 121.8 1.0 H13 C:VVE601 4.9 0.5 1.0 CA C:LYS101 5.0 114.5 1.0

Chlorine binding site 4 out of 4 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 4 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 C:Cl601 b:0.5 occ:1.00 CL2 C:VVE601 0.0 0.5 1.0 C15 C:VVE601 1.7 0.5 1.0 C14 C:VVE601 2.7 0.5 1.0 C16 C:VVE601 2.7 0.5 1.0 H3 C:VVE601 2.8 0.5 1.0 H4 C:VVE601 2.8 0.5 1.0 C13 C:VVE601 4.0 0.5 1.0 C17 C:VVE601 4.0 0.5 1.0 H17 C:VVE601 4.1 0.5 1.0 CB C:TRP229 4.2 148.9 1.0 CB C:LEU234 4.3 30.0 1.0 C19 C:VVE601 4.5 0.5 1.0 CG C:TRP229 4.5 131.4 1.0 CD1 C:TYR188 4.8 106.1 1.0 O C:PHE227 4.9 113.3 1.0 C22 C:VVE601 4.9 0.5 1.0

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