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Magnesium in PDB 5u94: Crystal Structure of the Mycobacterium Tuberculosis Pasta Kinase Pknb in Complex with the Potential Theraputic Kinase Inhibitor GSK690693.

Enzymatic activity of Crystal Structure of the Mycobacterium Tuberculosis Pasta Kinase Pknb in Complex with the Potential Theraputic Kinase Inhibitor GSK690693.

All present enzymatic activity of Crystal Structure of the Mycobacterium Tuberculosis Pasta Kinase Pknb in Complex with the Potential Theraputic Kinase Inhibitor GSK690693.:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of the Mycobacterium Tuberculosis Pasta Kinase Pknb in Complex with the Potential Theraputic Kinase Inhibitor GSK690693., PDB code: 5u94 was solved by N.Wlodarchak, K.Satyshur, R.Striker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.69 / 2.20
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 114.786, 121.294, 49.529, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 23.7

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of the Mycobacterium Tuberculosis Pasta Kinase Pknb in Complex with the Potential Theraputic Kinase Inhibitor GSK690693. (pdb code 5u94). 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 the Mycobacterium Tuberculosis Pasta Kinase Pknb in Complex with the Potential Theraputic Kinase Inhibitor GSK690693., PDB code: 5u94:

Magnesium binding site 1 out of 1 in 5u94

Go back to Magnesium Binding Sites List in 5u94
Magnesium binding site 1 out of 1 in the Crystal Structure of the Mycobacterium Tuberculosis Pasta Kinase Pknb in Complex with the Potential Theraputic Kinase Inhibitor GSK690693.


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 the Mycobacterium Tuberculosis Pasta Kinase Pknb in Complex with the Potential Theraputic Kinase Inhibitor GSK690693. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg310

b:75.8
occ:0.93
 H21 A:G93301 1.9 1.0 1.0
OD2 A:ASP156 2.3 74.7 1.0
H21A A:G93301 2.5 1.0 1.0
C21 A:G93301 2.6 100.0 1.0
OD1 A:ASN143 2.6 64.3 1.0
H10 A:G93301 2.9 93.4 1.0
O A:HOH419 3.3 94.8 1.0
CG A:ASP156 3.4 71.7 1.0
H8 A:G93301 3.4 73.1 1.0
C11 A:G93301 3.5 79.2 1.0
C10 A:G93301 3.6 77.8 1.0
H11 A:G93301 3.6 95.0 1.0
HB2 A:ASP156 3.6 74.3 1.0
HD21 A:ASN143 3.7 74.3 1.0
CG A:ASN143 3.7 63.2 1.0
C20 A:G93301 3.7 0.7 1.0
H20A A:G93301 3.7 0.7 1.0
CB A:ASP156 3.9 62.0 1.0
HB3 A:ASP156 3.9 74.3 1.0
H20 A:G93301 4.0 0.7 1.0
ND2 A:ASN143 4.1 61.9 1.0
CE A:LYS140 4.1 64.6 1.0
C8 A:G93301 4.1 61.0 1.0
H10A A:G93301 4.2 93.4 1.0
NZ A:LYS140 4.3 78.6 1.0
O2 A:G93301 4.5 62.8 1.0
OD1 A:ASP156 4.5 68.4 1.0
HB3 A:ALA142 4.5 71.9 1.0
HB1 A:ALA142 4.6 71.9 1.0
OD1 A:ASP138 4.6 77.5 1.0
HE3 A:MET155 4.6 84.5 1.0
C9 A:G93301 4.7 61.3 1.0
HA A:ASN143 4.7 74.7 1.0
O A:ALA142 4.8 63.1 1.0
C18 A:G93301 4.9 96.8 1.0
HD22 A:ASN143 4.9 74.3 1.0
N1 A:G93301 5.0 62.4 1.0

Reference:

N.Wlodarchak, N.Teachout, J.Beczkiewicz, R.Procknow, A.J.Schaenzer, K.Satyshur, M.Pavelka, W.Zuercher, D.Drewry, J.D.Sauer, R.Striker. In Silico Screen and Structural Analysis Identifies Bacterial Kinase Inhibitors Which Act with Beta-Lactams to Inhibit Mycobacterial Growth. Mol. Pharm. V. 15 5410 2018.
ISSN: ESSN 1543-8392
PubMed: 30285456
DOI: 10.1021/ACS.MOLPHARMACEUT.8B00905
Page generated: Mon Sep 30 05:13:47 2024

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