Chlorine in PDB 7krc: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-Chloro-5-(2-Cyanovinyl)Phenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ709)

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-Chloro-5-(2-Cyanovinyl)Phenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ709)

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-Chloro-5-(2-Cyanovinyl)Phenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ709):
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 (E)- 4-(3-Chloro-5-(2-Cyanovinyl)Phenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ709), PDB code: 7krc was solved by N.Bertoletti, J.A.Ippolito, 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) 57.47 / 2.65
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 224.635, 69.106, 105.856, 90, 105.27, 90
R / Rfree (%) 22 / 26.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-Chloro-5-(2-Cyanovinyl)Phenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ709) (pdb code 7krc). 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)- 4-(3-Chloro-5-(2-Cyanovinyl)Phenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ709), PDB code: 7krc:

Chlorine binding site 1 out of 1 in 7krc

Go back to Chlorine Binding Sites List in 7krc
Chlorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-Chloro-5-(2-Cyanovinyl)Phenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ709)


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)- 4-(3-Chloro-5-(2-Cyanovinyl)Phenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ709) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:111.1
occ:1.00
 CL11 A:X2J601 0.0 111.1 1.0
C0W A:X2J601 1.8 100.2 1.0
C0X A:X2J601 2.7 96.8 1.0
C0V A:X2J601 2.7 97.2 1.0
H10 A:X2J601 2.8 116.7 1.0
H12 A:X2J601 2.8 116.2 1.0
CD1 A:LEU100 3.6 82.1 1.0
CG A:PRO95 3.7 81.8 1.0
CD2 A:LEU100 3.9 86.1 1.0
C0Y A:X2J601 4.0 97.6 1.0
CD2 A:TYR181 4.0 86.1 1.0
C0C A:X2J601 4.0 91.2 1.0
CH2 A:TRP229 4.1 83.0 1.0
CD2 A:TYR188 4.2 93.4 1.0
CB A:PRO95 4.3 83.9 1.0
CZ3 A:TRP229 4.3 85.8 1.0
CG A:LEU100 4.4 83.7 1.0
C0Z A:X2J601 4.5 94.5 1.0
CZ2 A:TRP229 4.5 90.1 1.0
CE2 A:TYR181 4.6 89.3 1.0
CE2 A:TYR188 4.8 92.9 1.0
CD A:PRO95 4.9 81.9 1.0
CE3 A:TRP229 4.9 87.9 1.0

Reference:

J.A.Ippolito, H.Niu, B.Bertoletti, Z.J.Carter, S.Jin, K.A.Spasov, J.A.Cisneros, M.Valhondo, K.J.Cutrona, K.S.Anderson, W.L.Jorgensen. Covalent Inhibition of Wild-Type Hiv-1 Reverse Transcriptase Using A Fluorosulfate Warhead Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00612
Page generated: Sun Jan 24 14:43:23 2021

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