Magnesium in PDB 8stt: Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C, V106A) Varient in Complex with 8-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Indolizine-2-Carbonitrile (JLJ555), A Non- Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C, V106A) Varient in Complex with 8-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Indolizine-2-Carbonitrile (JLJ555), A Non- Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C, V106A) Varient in Complex with 8-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Indolizine-2-Carbonitrile (JLJ555), A Non- Nucleoside Inhibitor:
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 (Y181C, V106A) Varient in Complex with 8-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Indolizine-2-Carbonitrile (JLJ555), A Non- Nucleoside Inhibitor, PDB code: 8stt was solved by K.Hollander, 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) 54.79 / 2.62
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 111.695, 73.006, 170.474, 90, 97.6, 90
R / Rfree (%) 26.3 / 29.1

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C, V106A) Varient in Complex with 8-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Indolizine-2-Carbonitrile (JLJ555), A Non- Nucleoside Inhibitor (pdb code 8stt). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C, V106A) Varient in Complex with 8-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Indolizine-2-Carbonitrile (JLJ555), A Non- Nucleoside Inhibitor, PDB code: 8stt:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 8stt

Go back to Magnesium Binding Sites List in 8stt
Magnesium binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C, V106A) Varient in Complex with 8-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Indolizine-2-Carbonitrile (JLJ555), 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 (Y181C, V106A) Varient in Complex with 8-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Indolizine-2-Carbonitrile (JLJ555), A Non- Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg601

b:85.3
occ:1.00
 OD2 A:ASP549 2.7 109.2 1.0
OD2 A:ASP443 2.8 92.7 1.0
O A:HOH703 3.1 68.9 1.0
OD1 A:ASP443 3.5 79.5 1.0
CG A:ASP443 3.5 82.5 1.0
OD2 A:ASP498 3.5 87.0 1.0
CG A:ASP549 3.7 104.9 1.0
CE1 A:HIS539 4.0 103.8 1.0
OD1 A:ASP549 4.1 108.0 1.0
NE2 A:HIS539 4.3 103.5 1.0
O A:GLY444 4.4 78.5 1.0
CG A:ASP498 4.4 78.0 1.0
OD1 A:ASP498 4.5 81.8 1.0
CB A:ASP549 4.8 98.4 1.0
ND1 A:HIS539 4.9 96.4 1.0
CB A:ALA538 5.0 76.2 1.0

Magnesium binding site 2 out of 2 in 8stt

Go back to Magnesium Binding Sites List in 8stt
Magnesium binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C, V106A) Varient in Complex with 8-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Indolizine-2-Carbonitrile (JLJ555), 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 (Y181C, V106A) Varient in Complex with 8-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenoxy)Indolizine-2-Carbonitrile (JLJ555), A Non- Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg601

b:86.8
occ:1.00
 OD1 C:ASP443 2.7 88.2 1.0
OD2 C:ASP549 2.9 105.5 1.0
OD1 C:ASP549 3.1 108.7 1.0
CG C:ASP549 3.2 106.6 1.0
OD2 C:ASP443 3.3 89.2 1.0
CG C:ASP443 3.3 82.0 1.0
O C:GLY444 3.4 90.3 1.0
OD2 C:ASP498 3.5 86.3 1.0
CE1 C:HIS539 4.2 108.2 1.0
CB C:ALA445 4.3 91.3 1.0
CG C:ASP498 4.4 85.9 1.0
OD1 C:ASP498 4.4 86.9 1.0
C C:GLY444 4.5 86.3 1.0
CB C:ASP549 4.5 101.6 1.0
CG1 C:VAL552 4.7 97.2 1.0
CB C:ASP443 4.8 85.2 1.0
CA C:ASP549 4.9 98.6 1.0
NE2 C:HIS539 4.9 110.3 1.0

Reference:

K.Hollander, A.H.Chan, K.M.Frey, O.Hunker, J.A.Ippolito, K.A.Spasov, Y.J.Yeh, W.L.Jorgensen, Y.C.Ho, K.S.Anderson. Exploring Novel Hiv-1 Reverse Transcriptase Inhibitors with Drug Resistant Mutants: A Double Mutant Surprise. Protein Sci. E4814 2023.
ISSN: ESSN 1469-896X
PubMed: 37861472
DOI: 10.1002/PRO.4814
Page generated: Fri Oct 4 20:12:19 2024

Last articles

Fe in 9CU0
Fe in 9CJE
Fe in 9CJB
Fe in 9CJF
Fe in 9CTZ
Fe in 9CJD
Fe in 9CJC
Fe in 9CUF
Fe in 9DEU
Fe in 9CCB
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy