Magnesium in PDB 7snz: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604)

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604)

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604):
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 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604), PDB code: 7snz 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) 42.83 / 2.37
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 161.909, 72.527, 108.95, 90, 100.46, 90
R / Rfree (%) 20.5 / 24.5

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604) (pdb code 7snz). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604), PDB code: 7snz:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 7snz

Go back to Magnesium Binding Sites List in 7snz
Magnesium binding site 1 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604)


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 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg604

b:76.5
occ:1.00
 O A:HOH763 2.2 63.2 1.0
OH A:TYR271 2.9 54.9 1.0
N A:ILE244 3.4 63.1 1.0
O A:ILE244 3.6 60.6 1.0
CZ A:TYR271 3.7 59.2 1.0
O A:LEU310 4.0 64.4 1.0
CB A:ILE244 4.1 69.7 1.0
CA A:ILE244 4.1 68.4 1.0
C A:ILE244 4.3 65.1 1.0
CE1 A:TYR271 4.3 58.6 1.0
CA A:PRO243 4.4 67.3 1.0
C A:PRO243 4.4 66.9 1.0
CE2 A:TYR271 4.4 57.4 1.0
CG1 A:ILE244 4.6 66.6 1.0
C A:LEU310 4.9 64.4 1.0
CD2 A:LEU310 5.0 57.8 1.0

Magnesium binding site 2 out of 4 in 7snz

Go back to Magnesium Binding Sites List in 7snz
Magnesium binding site 2 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604)


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 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg605

b:64.6
occ:1.00
 O A:HOH753 2.3 59.0 1.0
OD2 A:ASP498 2.3 43.1 1.0
OE2 A:GLU546 2.4 73.4 1.0
OD2 A:ASP443 2.8 63.3 1.0
CD A:GLU546 3.2 73.0 1.0
CG A:ASP498 3.5 42.6 1.0
CG A:ASP443 3.7 53.2 1.0
OE1 A:GLU546 3.8 72.6 1.0
CB A:ALA538 3.9 53.0 1.0
OD1 A:ASP443 4.0 55.0 1.0
OD1 A:ASP498 4.0 46.2 1.0
CG A:GLU546 4.0 77.9 1.0
CE1 A:HIS539 4.3 71.5 1.0
ND1 A:HIS539 4.3 68.9 1.0
N A:HIS539 4.5 67.4 1.0
CA A:ALA538 4.5 53.9 1.0
CB A:ASP498 4.6 38.2 1.0

Magnesium binding site 3 out of 4 in 7snz

Go back to Magnesium Binding Sites List in 7snz
Magnesium binding site 3 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604)


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 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg606

b:63.2
occ:1.00
 O A:GLU138 3.9 50.0 1.0
CB A:GLU138 4.5 48.3 1.0
CA A:GLU138 4.8 54.8 1.0
C A:GLU138 4.8 50.8 1.0
CG A:GLU138 4.8 48.0 1.0

Magnesium binding site 4 out of 4 in 7snz

Go back to Magnesium Binding Sites List in 7snz
Magnesium binding site 4 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((2-((4-Cyanophenyl)Amino)Pyrimidin-4-Yl)Amino)-5,7- Dimethylindolizine-2-Carbonitrile (JLJ604) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg501

b:70.6
occ:1.00
 OE2 B:GLU404 3.4 57.3 1.0
CG B:GLU404 3.5 51.0 1.0
CD1 A:ILE380 3.5 49.0 1.0
CZ3 B:TRP401 3.6 46.5 1.0
O B:THR400 3.7 48.0 1.0
CE3 B:TRP401 3.7 48.2 1.0
CD B:GLU404 3.7 54.7 1.0
CH2 B:TRP401 4.5 47.6 1.0
CG2 B:THR27 4.6 37.0 1.0
CD2 B:TRP401 4.7 45.3 1.0
OG1 A:THR386 4.8 44.2 1.0
OE1 B:GLU404 4.8 52.2 1.0
C B:THR400 4.8 46.0 1.0
CG1 A:ILE380 4.8 33.6 1.0
CB B:GLU404 4.9 49.3 1.0
O B:HOH607 4.9 44.5 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: Thu Apr 6 22:08:45 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy