Chlorine in PDB 8u6b: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)Acrylamide (JLJ731), 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)Acrylamide (JLJ731), 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)Acrylamide (JLJ731), 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)Acrylamide (JLJ731), A Non-Nucleoside Inhibitor, PDB code: 8u6b was solved by K.Hollander, 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) 79.78 / 2.35
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 162.242, 73.844, 108.782, 90, 100.42, 90
R / Rfree (%) 23 / 26.4

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)Acrylamide (JLJ731), A Non-Nucleoside Inhibitor (pdb code 8u6b). 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 N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)Acrylamide (JLJ731), A Non-Nucleoside Inhibitor, PDB code: 8u6b:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8u6b

Go back to Chlorine Binding Sites List in 8u6b
Chlorine binding site 1 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)Acrylamide (JLJ731), 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)Acrylamide (JLJ731), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:82.2
occ:0.42
 CL1 A:VTN601 0.0 82.2 0.4
CL1 A:VTN601 0.1 82.2 0.6
C9 A:VTN601 1.7 81.8 0.4
C9 A:VTN601 1.7 81.7 0.6
C8 A:VTN601 2.7 79.5 0.6
C10 A:VTN601 2.7 79.8 0.4
C8 A:VTN601 2.7 79.5 0.4
C10 A:VTN601 2.7 79.8 0.6
O2 A:VTN601 2.9 81.7 0.4
O2 A:VTN601 2.9 81.7 0.6
CD2 A:TYR181 3.3 83.3 1.0
O A:TYR188 3.3 73.4 1.0
N A:GLY190 3.5 72.6 1.0
C A:TYR188 3.6 79.5 1.0
CE2 A:TYR181 3.7 84.8 1.0
C A:VAL189 3.8 75.8 1.0
N A:VAL189 3.9 76.8 1.0
CA A:GLY190 3.9 74.1 1.0
CB A:TYR188 4.0 86.9 1.0
C7 A:VTN601 4.0 77.7 0.6
C11 A:VTN601 4.0 82.1 0.4
C11 A:VTN601 4.0 82.1 0.6
C7 A:VTN601 4.0 77.8 0.4
C18 A:VTN601 4.0 80.8 0.4
C18 A:VTN601 4.0 80.8 0.6
CG1 A:VAL106 4.0 77.6 1.0
CA A:VAL189 4.1 73.5 1.0
CG2 A:VAL179 4.1 77.1 1.0
O A:VAL179 4.1 76.2 1.0
CA A:TYR188 4.4 86.2 1.0
CG A:TYR181 4.4 84.7 1.0
O A:VAL189 4.5 73.4 1.0
C12 A:VTN601 4.5 80.4 0.6
C6 A:VTN601 4.5 79.3 0.4
C6 A:VTN601 4.5 79.2 0.6
C12 A:VTN601 4.5 80.4 0.4
CG2 A:VAL106 4.5 77.9 1.0
CB A:TYR181 4.8 85.2 1.0
N A:TYR181 4.8 83.7 1.0
C A:VAL179 4.8 74.8 1.0
CB A:VAL106 4.9 72.8 1.0
C17 A:VTN601 5.0 82.6 0.4
C17 A:VTN601 5.0 82.6 0.6

Chlorine binding site 2 out of 4 in 8u6b

Go back to Chlorine Binding Sites List in 8u6b
Chlorine binding site 2 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)Acrylamide (JLJ731), 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)Acrylamide (JLJ731), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:82.2
occ:0.58
 CL1 A:VTN601 0.0 82.2 0.6
CL1 A:VTN601 0.1 82.2 0.4
C9 A:VTN601 1.7 81.8 0.4
C9 A:VTN601 1.7 81.7 0.6
C10 A:VTN601 2.7 79.8 0.4
C10 A:VTN601 2.7 79.8 0.6
C8 A:VTN601 2.7 79.5 0.6
C8 A:VTN601 2.7 79.5 0.4
O2 A:VTN601 2.8 81.7 0.4
O2 A:VTN601 2.9 81.7 0.6
CD2 A:TYR181 3.3 83.3 1.0
O A:TYR188 3.3 73.4 1.0
N A:GLY190 3.5 72.6 1.0
C A:TYR188 3.6 79.5 1.0
CE2 A:TYR181 3.8 84.8 1.0
C A:VAL189 3.8 75.8 1.0
N A:VAL189 3.9 76.8 1.0
CB A:TYR188 3.9 86.9 1.0
C11 A:VTN601 3.9 82.1 0.4
C11 A:VTN601 3.9 82.1 0.6
CG1 A:VAL106 4.0 77.6 1.0
C18 A:VTN601 4.0 80.8 0.4
CA A:GLY190 4.0 74.1 1.0
C7 A:VTN601 4.0 77.7 0.6
C18 A:VTN601 4.0 80.8 0.6
C7 A:VTN601 4.0 77.8 0.4
CA A:VAL189 4.1 73.5 1.0
O A:VAL179 4.2 76.2 1.0
CG2 A:VAL179 4.2 77.1 1.0
CA A:TYR188 4.3 86.2 1.0
O A:VAL189 4.4 73.4 1.0
C12 A:VTN601 4.5 80.4 0.6
CG A:TYR181 4.5 84.7 1.0
C12 A:VTN601 4.5 80.4 0.4
CG2 A:VAL106 4.5 77.9 1.0
C6 A:VTN601 4.5 79.3 0.4
C6 A:VTN601 4.5 79.2 0.6
CB A:TYR181 4.8 85.2 1.0
CB A:VAL106 4.8 72.8 1.0
N A:TYR181 4.8 83.7 1.0
C17 A:VTN601 4.9 82.6 0.4
C A:VAL179 4.9 74.8 1.0
C17 A:VTN601 4.9 82.6 0.6

Chlorine binding site 3 out of 4 in 8u6b

Go back to Chlorine Binding Sites List in 8u6b
Chlorine binding site 3 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)Acrylamide (JLJ731), 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 N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)Acrylamide (JLJ731), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:84.5
occ:0.42
 CL2 A:VTN601 0.0 84.5 0.4
CL2 A:VTN601 0.3 83.9 0.6
C13 A:VTN601 1.7 81.6 0.6
C13 A:VTN601 1.8 81.7 0.4
C12 A:VTN601 2.7 80.4 0.4
C12 A:VTN601 2.7 80.4 0.6
C14 A:VTN601 2.7 81.7 0.6
C14 A:VTN601 2.7 81.7 0.4
CD1 A:LEU100 3.6 72.1 1.0
CD2 A:LEU100 3.9 66.0 1.0
CZ2 A:TRP229 3.9 74.8 1.0
CH2 A:TRP229 3.9 78.9 1.0
C11 A:VTN601 4.0 82.1 0.6
C11 A:VTN601 4.0 82.1 0.4
C15 A:VTN601 4.0 82.5 0.6
C15 A:VTN601 4.0 82.5 0.4
CE2 A:TRP229 4.1 79.9 1.0
CZ3 A:TRP229 4.2 74.5 1.0
CG A:LEU100 4.3 73.7 1.0
CD2 A:TRP229 4.3 76.8 1.0
CE3 A:TRP229 4.4 71.7 1.0
CB A:PRO95 4.5 71.1 1.0
C17 A:VTN601 4.5 82.6 0.6
C17 A:VTN601 4.5 82.6 0.4
CD1 A:LEU234 4.5 82.8 1.0
CG A:PRO95 4.7 72.7 1.0
NE1 A:TRP229 4.7 84.0 1.0
CG A:TYR181 4.9 84.7 1.0

Chlorine binding site 4 out of 4 in 8u6b

Go back to Chlorine Binding Sites List in 8u6b
Chlorine binding site 4 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)Acrylamide (JLJ731), 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 N-(4- Chloro-3-(3-Chloro-5-Cyanophenoxy)Phenethyl)Acrylamide (JLJ731), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:83.9
occ:0.58
 CL2 A:VTN601 0.0 83.9 0.6
CL2 A:VTN601 0.3 84.5 0.4
C13 A:VTN601 1.7 81.6 0.6
C13 A:VTN601 1.8 81.7 0.4
C14 A:VTN601 2.7 81.7 0.6
C12 A:VTN601 2.7 80.4 0.4
C12 A:VTN601 2.7 80.4 0.6
C14 A:VTN601 2.7 81.7 0.4
CD1 A:LEU100 3.8 72.1 1.0
CZ2 A:TRP229 3.9 74.8 1.0
CD2 A:LEU100 3.9 66.0 1.0
C11 A:VTN601 4.0 82.1 0.4
C11 A:VTN601 4.0 82.1 0.6
C15 A:VTN601 4.0 82.5 0.6
CH2 A:TRP229 4.0 78.9 1.0
C15 A:VTN601 4.0 82.5 0.4
CE2 A:TRP229 4.1 79.9 1.0
CZ3 A:TRP229 4.3 74.5 1.0
CD2 A:TRP229 4.4 76.8 1.0
CB A:PRO95 4.4 71.1 1.0
CG A:LEU100 4.5 73.7 1.0
CE3 A:TRP229 4.5 71.7 1.0
C17 A:VTN601 4.5 82.6 0.4
C17 A:VTN601 4.5 82.6 0.6
CG A:PRO95 4.6 72.7 1.0
NE1 A:TRP229 4.7 84.0 1.0
CD1 A:LEU234 4.7 82.8 1.0
CG A:TYR181 4.8 84.7 1.0
CD1 A:TYR181 4.8 85.7 1.0
CB A:TYR181 5.0 85.2 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 13:02:31 2024

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