Chlorine in PDB 8u6e: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)-N-Methylacrylamide (JLJ738), A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)-N-Methylacrylamide (JLJ738), A Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)-N-Methylacrylamide (JLJ738), 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 N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)-N-Methylacrylamide (JLJ738), A Non-Nucleoside Inhibitor, PDB code: 8u6e was solved by G.Prucha, S.Henry, 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) 30.71 / 2.31
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 163.37, 74.022, 109.137, 90, 100.32, 90
R / Rfree (%) 23.6 / 29.3

Other elements in 8u6e:

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)-N-Methylacrylamide (JLJ738), A Non-Nucleoside Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)-N-Methylacrylamide (JLJ738), A Non-Nucleoside Inhibitor (pdb code 8u6e). 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-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)-N-Methylacrylamide (JLJ738), A Non-Nucleoside Inhibitor, PDB code: 8u6e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8u6e

Go back to Chlorine Binding Sites List in 8u6e
Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)-N-Methylacrylamide (JLJ738), 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-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)-N-Methylacrylamide (JLJ738), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:78.4
occ:1.00
 CL1 A:VTV601 0.0 78.4 1.0
C1 A:VTV601 1.8 82.6 1.0
C2 A:VTV601 2.7 78.0 1.0
C19 A:VTV601 2.8 72.7 1.0
H16 A:VTV601 2.9 87.2 1.0
O1 A:VTV601 2.9 81.8 1.0
CD2 A:TYR181 3.2 75.5 0.7
CE2 A:TYR181 3.4 78.0 0.7
N A:GLY190 3.5 72.4 1.0
O A:TYR188 3.6 75.4 1.0
CG2 A:VAL179 3.7 67.3 1.0
C A:TYR188 3.8 76.7 1.0
CA A:GLY190 3.9 67.2 1.0
C A:VAL189 4.0 71.3 1.0
O A:VAL179 4.0 72.7 1.0
C10 A:VTV601 4.0 74.7 1.0
N A:VAL189 4.0 71.5 1.0
C18 A:VTV601 4.0 70.1 1.0
CB A:TYR188 4.1 82.2 1.0
C3 A:VTV601 4.2 77.5 1.0
CA A:VAL189 4.2 65.9 1.0
H3 A:VTV601 4.2 90.5 1.0
CG1 A:VAL106 4.3 70.6 1.0
CG A:TYR181 4.5 78.1 0.7
CG2 A:VAL106 4.5 75.2 1.0
C11 A:VTV601 4.5 77.2 1.0
CA A:TYR188 4.6 81.3 1.0
C A:VAL179 4.7 72.5 1.0
C9 A:VTV601 4.7 75.4 1.0
O A:VAL189 4.7 72.2 1.0
CZ A:TYR181 4.7 77.5 0.7
H4 A:VTV601 4.9 89.7 1.0
H15 A:VTV601 4.9 84.1 1.0
N A:TYR181 4.9 79.4 0.7
N A:TYR181 5.0 79.4 0.3
CB A:VAL106 5.0 71.2 1.0
CB A:VAL179 5.0 68.5 1.0

Chlorine binding site 2 out of 2 in 8u6e

Go back to Chlorine Binding Sites List in 8u6e
Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)-N-Methylacrylamide (JLJ738), 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-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)-N-Methylacrylamide (JLJ738), 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:VTV601 0.0 82.3 1.0
C8 A:VTV601 1.8 74.4 1.0
C7 A:VTV601 2.7 75.7 1.0
C9 A:VTV601 2.8 75.4 1.0
H2 A:VTV601 2.8 90.8 1.0
H3 A:VTV601 2.9 90.5 1.0
CE2 A:TYR181 3.8 83.9 0.3
CZ A:TYR181 3.8 82.1 0.3
CD2 A:TYR181 3.8 81.7 0.3
CE1 A:TYR181 3.9 79.7 0.3
CG A:TYR181 3.9 81.4 0.3
CD1 A:TYR181 4.0 81.9 0.3
CZ2 A:TRP229 4.0 83.0 1.0
CD2 A:LEU100 4.0 60.6 1.0
C5 A:VTV601 4.0 79.9 1.0
CD1 A:LEU100 4.0 65.8 1.0
C3 A:VTV601 4.1 77.5 1.0
CE2 A:TRP229 4.2 84.9 1.0
CH2 A:TRP229 4.2 82.0 1.0
CG A:PRO95 4.2 72.9 1.0
CD1 A:TYR181 4.3 79.7 0.7
CB A:PRO95 4.4 75.3 1.0
OH A:TYR181 4.4 83.7 0.3
CG A:TYR181 4.5 78.1 0.7
C4 A:VTV601 4.6 74.9 1.0
CD2 A:TRP229 4.6 82.5 1.0
CZ3 A:TRP229 4.6 76.7 1.0
CG A:LEU100 4.6 65.9 1.0
NE1 A:TRP229 4.7 84.8 1.0
CE1 A:TYR181 4.7 79.8 0.7
CB A:TYR181 4.7 79.4 0.7
CB A:TYR181 4.7 79.4 0.3
CE3 A:TRP229 4.8 81.6 1.0
CD1 A:LEU234 4.9 79.8 1.0
CD2 A:TYR181 5.0 75.5 0.7

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 13:03:08 2024

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