Magnesium in PDB 8u6j: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ746), A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ746), A Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ746), 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-(2- (5-Chloro-2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ746), A Non-Nucleoside Inhibitor, PDB code: 8u6j 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) 43.26 / 2.64
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 224.431, 69.63, 105.065, 90, 105.89, 90
R / Rfree (%) 23.9 / 27.4

Other elements in 8u6j:

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ746), A Non-Nucleoside Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ746), A Non-Nucleoside Inhibitor (pdb code 8u6j). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ746), A Non-Nucleoside Inhibitor, PDB code: 8u6j:

Magnesium binding site 1 out of 1 in 8u6j

Go back to Magnesium Binding Sites List in 8u6j
Magnesium binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ746), A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (5-Chloro-2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N- Methylacrylamide (JLJ746), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg501

b:84.4
occ:1.00
 O B:THR58 2.6 69.5 1.0
OE1 B:GLN23 2.7 66.6 1.0
N B:THR131 2.8 71.8 1.0
O B:THR131 3.1 69.8 1.0
OD1 B:ASN57 3.1 74.0 1.0
ND2 B:ASN57 3.4 69.4 1.0
CA B:PRO59 3.5 69.2 1.0
C B:THR58 3.5 66.7 1.0
CB B:GLN23 3.5 66.7 1.0
CA B:THR131 3.6 70.2 1.0
N B:VAL60 3.6 58.5 1.0
CG B:ASN57 3.6 73.7 1.0
CD B:GLN23 3.7 69.7 1.0
CB B:THR131 3.7 71.6 1.0
C B:PRO59 3.7 64.8 1.0
C B:THR131 3.7 68.1 1.0
C B:PHE130 3.8 70.1 1.0
CB B:PHE130 3.8 64.9 1.0
CA B:PHE130 3.9 67.2 1.0
N B:PRO59 3.9 74.0 1.0
CG B:GLN23 4.0 66.0 1.0
OG1 B:THR131 4.2 76.1 1.0
CG2 B:VAL60 4.2 59.9 1.0
CG1 B:VAL60 4.3 64.2 1.0
N B:THR58 4.4 107.8 1.0
CA B:GLN23 4.4 75.0 1.0
O B:PRO59 4.6 66.8 1.0
CB B:VAL60 4.6 65.8 1.0
CA B:VAL60 4.7 67.1 1.0
CA B:THR58 4.7 68.4 1.0
CB B:PRO59 4.8 67.2 1.0
NE2 B:GLN23 4.8 70.4 1.0
O B:PHE130 5.0 69.4 1.0
CG2 B:THR131 5.0 65.5 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: Fri Oct 4 21:11:00 2024

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