Magnesium in PDB 8u6i: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N-Methylacrylamide (JLJ745), A Non-Nucleoside Inhibitor

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N-Methylacrylamide (JLJ745), A Non-Nucleoside Inhibitor, PDB code: 8u6i 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)	32.70 / 2.46
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	221.73, 67.932, 103.333, 90, 107.81, 90
R / Rfree (%)	22.1 / 27.8

The binding sites of Magnesium atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N-Methylacrylamide (JLJ745), A Non-Nucleoside Inhibitor (pdb code 8u6i). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N-Methylacrylamide (JLJ745), A Non-Nucleoside Inhibitor, PDB code: 8u6i:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N-Methylacrylamide (JLJ745), 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- (2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N-Methylacrylamide (JLJ745), A Non-Nucleoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:68.8 occ:1.00 OD1 A:ASP443 2.5 72.5 1.0 OD1 A:ASP498 2.7 63.7 1.0 OD2 A:ASP498 2.7 73.0 1.0 OE2 A:GLU478 2.8 67.4 1.0 CG A:ASP498 3.0 63.3 1.0 OD2 A:ASP443 3.2 71.3 1.0 CG A:ASP443 3.2 67.7 1.0 CD A:GLU478 4.1 72.8 1.0 O A:GLY444 4.1 67.3 1.0 OD1 A:ASP549 4.2 83.3 1.0 CB A:ASP498 4.5 53.6 1.0 CB A:ASP443 4.7 60.6 1.0 CB A:ALA538 4.8 57.0 1.0 OE1 A:GLU478 4.9 70.8 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N-Methylacrylamide (JLJ745), A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N-Methylacrylamide (JLJ745), A Non-Nucleoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:62.1 occ:1.00 N A:ARG358 3.2 82.6 1.0 N A:MET357 3.5 79.5 1.0 NH1 A:ARG277 3.7 91.2 1.0 CA A:ARG358 3.8 86.1 1.0 NE A:ARG356 3.9 89.8 1.0 NH2 A:ARG356 4.2 91.4 1.0 C A:MET357 4.2 82.4 1.0 CA A:ARG356 4.2 74.1 1.0 CA A:MET357 4.2 79.7 1.0 C A:ARG356 4.2 75.5 1.0 CB A:ARG356 4.3 74.0 1.0 CB A:MET357 4.3 81.0 1.0 CZ A:ARG356 4.5 94.6 1.0 CB A:ARG358 4.6 87.4 1.0 CG A:ARG356 4.6 76.6 1.0 CZ A:ARG277 4.7 99.5 1.0 NH2 A:ARG277 4.7 98.5 1.0 CD A:ARG356 4.8 80.4 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N-Methylacrylamide (JLJ745), A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N-(2- (2-((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)Ethyl)-N-Methylacrylamide (JLJ745), A Non-Nucleoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg501 b:66.9 occ:1.00 OE2 B:GLU138 2.6 57.7 1.0 OH A:TYR181 2.7 63.6 1.0 CG B:GLU138 2.9 63.8 1.0 CD B:GLU138 3.0 69.3 1.0 ND2 B:ASN136 3.1 55.8 1.0 O A:GLY99 3.3 61.7 1.0 CD2 A:LEU100 3.5 60.3 1.0 CZ A:TYR181 3.6 59.1 1.0 CE2 A:TYR181 3.6 55.0 1.0 C A:GLY99 3.9 60.1 1.0 CG B:ASN136 4.0 55.6 1.0 CB B:ASN136 4.1 55.2 1.0 NZ A:LYS101 4.1 79.3 1.0 OE1 B:GLU138 4.2 73.7 1.0 CB B:GLU138 4.3 55.4 1.0 N A:LEU100 4.3 64.9 1.0 CA A:LEU100 4.3 55.3 1.0 O B:ILE135 4.5 50.9 1.0 O B:ASN136 4.5 55.6 1.0 CG A:LEU100 4.8 57.7 1.0 CB A:PRO95 4.8 56.1 1.0 CA A:GLY99 4.8 56.0 1.0 CE1 A:TYR181 4.9 61.4 1.0 CA B:GLU138 4.9 59.8 1.0 CD2 A:TYR181 4.9 56.1 1.0

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