Magnesium in PDB 5jic: Staphylococcus Aureus Type II Pantothenate Kinase in Complex with A Pantothenate Analog

All present enzymatic activity of Staphylococcus Aureus Type II Pantothenate Kinase in Complex with A Pantothenate Analog:
2.7.1.33;

The structure of Staphylococcus Aureus Type II Pantothenate Kinase in Complex with A Pantothenate Analog, PDB code: 5jic was solved by S.J.Hughes, T.Antoshchenko, K.Mottaghi, L.Barnard, E.Strauss, H.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.00 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	57.387, 136.746, 73.947, 90.00, 90.00, 90.00
R / Rfree (%)	14.2 / 17.4

The binding sites of Magnesium atom in the Staphylococcus Aureus Type II Pantothenate Kinase in Complex with A Pantothenate Analog (pdb code 5jic). 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 Staphylococcus Aureus Type II Pantothenate Kinase in Complex with A Pantothenate Analog, PDB code: 5jic:

Magnesium binding site 1 out of 1 in the Staphylococcus Aureus Type II Pantothenate Kinase in Complex with A Pantothenate Analog


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Staphylococcus Aureus Type II Pantothenate Kinase in Complex with A Pantothenate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:14.9 occ:1.00 O03 A:N7E303 1.9 19.3 1.0 O2B A:ADP302 2.0 13.6 1.0 O A:HOH424 2.1 14.3 1.0 O A:HOH431 2.1 16.9 1.0 O A:HOH487 2.1 15.9 1.0 O A:HOH491 2.1 16.0 1.0 P02 A:N7E303 3.3 19.6 1.0 PB A:ADP302 3.4 14.2 1.0 O04 A:N7E303 3.8 20.9 1.0 O1B A:ADP302 3.9 15.6 1.0 OE1 A:GLU70 3.9 24.3 1.0 O3A A:ADP302 3.9 13.1 1.0 NZ A:LYS13 4.1 13.3 1.0 O A:HOH465 4.1 15.3 1.0 OD2 A:ASP6 4.2 17.5 1.0 O A:HOH599 4.2 19.6 1.0 O A:HOH453 4.2 19.6 1.0 O2A A:ADP302 4.3 13.1 1.0 O05 A:N7E303 4.3 16.8 1.0 O A:HOH442 4.3 19.1 1.0 OD1 A:ASP6 4.3 16.4 1.0 O01 A:N7E303 4.4 19.9 1.0 ND2 A:ASN96 4.5 16.2 1.0 O3B A:ADP302 4.6 14.7 1.0 PA A:ADP302 4.6 12.9 1.0 CA A:GLY8 4.6 15.9 1.0 CG A:ASP6 4.7 15.2 1.0 OD1 A:ASN96 4.7 16.5 1.0 O A:HOH440 4.8 23.8 1.0 CD A:GLU70 4.8 24.7 1.0 CE A:LYS13 4.9 13.9 1.0 CG A:ASN96 5.0 14.7 1.0

S.J.Hughes, L.Barnard, K.Mottaghi, W.Tempel, T.Antoshchenko, B.S.Hong, A.Allali-Hassani, D.Smil, M.Vedadi, E.Strauss, H.W.Park. Discovery of Potent Pantothenamide Inhibitors of Staphylococcus Aureus Pantothenate Kinase Through A Minimal Sar Study: Inhibition Is Due to Trapping of the Product. Acs Infect Dis. V. 2 627 2016.
ISSN: ESSN 2373-8227
PubMed: 27759386
DOI: 10.1021/ACSINFECDIS.6B00090