Chlorine in PDB 7snp: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)- 4-(2-Morpholinoethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ530)

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)- 4-(2-Morpholinoethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ530)

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)- 4-(2-Morpholinoethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ530):
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)- 4-(2-Morpholinoethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ530), PDB code: 7snp was solved by K.M.Frey, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.60 / 2.89
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 224.82, 69.048, 104.337, 90, 106.29, 90
R / Rfree (%) 22.4 / 27.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)- 4-(2-Morpholinoethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ530) (pdb code 7snp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)- 4-(2-Morpholinoethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ530), PDB code: 7snp:

Chlorine binding site 1 out of 1 in 7snp

Go back to Chlorine Binding Sites List in 7snp
Chlorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)- 4-(2-Morpholinoethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ530)


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 (E)- 3-(3-Chloro-5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)- 4-(2-Morpholinoethoxy)Phenoxy)Phenyl)Acrylonitrile (JLJ530) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:53.1
occ:1.00
 CL0J A:9UV601 0.0 53.1 1.0
C0E A:9UV601 1.7 53.1 1.0
C0D A:9UV601 2.7 53.1 1.0
C0F A:9UV601 2.7 53.1 1.0
CH2 A:TRP229 3.4 31.3 1.0
CZ2 A:TRP229 3.7 37.0 1.0
CZ3 A:TRP229 3.7 37.4 1.0
CD2 A:TYR188 3.7 45.1 1.0
CG A:PRO95 3.9 23.9 1.0
C0C A:9UV601 4.0 53.1 1.0
C0G A:9UV601 4.0 53.1 1.0
CE2 A:TYR188 4.0 46.8 1.0
CE2 A:TRP229 4.1 45.4 1.0
CE3 A:TRP229 4.1 38.6 1.0
CD2 A:TRP229 4.3 42.6 1.0
CD1 A:TYR181 4.4 29.4 1.0
CD1 A:LEU100 4.4 27.8 1.0
C0H A:9UV601 4.5 53.1 1.0
CD2 A:LEU100 4.7 34.2 1.0
CG A:TYR188 4.7 43.0 1.0
CB A:PRO95 4.9 23.3 1.0
NE1 A:TRP229 4.9 44.5 1.0
CD A:PRO95 5.0 27.5 1.0

Reference:

K.M.Frey, N.Bertoletti, A.H.Chan, J.A.Ippolito, M.Bollini, K.A.Spasov, W.L.Jorgensen, K.S.Anderson. Structural Studies and Structure Activity Relationships For Novel Computationally Designed Non-Nucleoside Inhibitors and Their Interactions with Hiv-1 Reverse Transcriptase. Front Mol Biosci V. 9 05187 2022.
ISSN: ESSN 2296-889X
PubMed: 35237658
DOI: 10.3389/FMOLB.2022.805187
Page generated: Tue Jul 30 04:13:33 2024

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