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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy