Chlorine in PDB 8u6f: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-(3-Chloro-5-Cyanophenoxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ742), A Non-Nucleoside Inhibitor

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-(3-Chloro-5-Cyanophenoxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ742), A Non-Nucleoside Inhibitor, PDB code: 8u6f 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)	35.96 / 2.69
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	162.969, 74.363, 109.503, 90, 99.89, 90
R / Rfree (%)	23.5 / 28.4

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-(3-Chloro-5-Cyanophenoxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ742), A Non-Nucleoside Inhibitor (pdb code 8u6f). 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 N-(2- (5-Chloro-2-(3-Chloro-5-Cyanophenoxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ742), A Non-Nucleoside Inhibitor, PDB code: 8u6f:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-(3-Chloro-5-Cyanophenoxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ742), 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 N-(2- (5-Chloro-2-(3-Chloro-5-Cyanophenoxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ742), A Non-Nucleoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:80.8 occ:1.00 CL1 A:VU8601 0.0 80.8 1.0 C1 A:VU8601 1.8 67.1 1.0 C19 A:VU8601 2.7 66.1 1.0 C2 A:VU8601 2.8 70.3 1.0 CE A:LYS103 3.4 81.9 1.0 CG1 A:VAL179 3.4 78.5 1.0 OH A:TYR181 3.7 72.9 1.0 CB A:VAL179 3.8 78.6 1.0 CG A:LYS103 3.8 80.2 1.0 CE2 A:TYR181 3.9 65.6 1.0 CZ A:TYR181 4.0 70.6 1.0 C12 A:VU8601 4.0 70.2 1.0 C3 A:VU8601 4.1 68.4 1.0 CG2 A:VAL179 4.2 80.3 1.0 CD A:LYS103 4.2 79.7 1.0 CE A:LYS101 4.2 90.9 1.0 O A:LYS101 4.3 75.5 1.0 C4 A:VU8601 4.5 65.9 1.0 NZ A:LYS103 4.6 87.9 1.0 CB A:LYS101 4.7 66.9 1.0 N A:LYS101 4.7 69.0 1.0 CD2 A:TYR181 4.8 69.4 1.0 CE1 A:TYR181 4.9 74.5 1.0 O A:GLY190 5.0 80.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-(3-Chloro-5-Cyanophenoxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ742), 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 N-(2- (5-Chloro-2-(3-Chloro-5-Cyanophenoxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ742), A Non-Nucleoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:82.3 occ:1.00 CL2 A:VU8601 0.0 82.3 1.0 C10 A:VU8601 1.8 72.6 1.0 C9 A:VU8601 2.8 77.6 1.0 C11 A:VU8601 2.8 71.6 1.0 CD2 A:TYR188 3.9 81.0 1.0 CB A:PRO95 3.9 76.2 1.0 CD1 A:LEU100 4.0 58.0 1.0 CG A:PRO95 4.0 73.1 1.0 CE2 A:TYR188 4.0 81.9 1.0 C7 A:VU8601 4.1 72.6 1.0 C5 A:VU8601 4.1 71.1 1.0 CD2 A:LEU100 4.1 65.8 1.0 CZ2 A:TRP229 4.2 89.2 1.0 CH2 A:TRP229 4.3 86.1 1.0 C6 A:VU8601 4.6 67.1 1.0 CD2 A:TYR181 4.7 69.4 1.0 CG A:LEU100 4.7 60.7 1.0 CG A:TYR188 4.7 79.9 1.0 CE2 A:TRP229 4.7 90.2 1.0 CZ3 A:TRP229 4.9 84.6 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