Magnesium in PDB 4ne2: Pantothenamide-Bound Pantothenate Kinase From Klebsiella Pneumoniae

All present enzymatic activity of Pantothenamide-Bound Pantothenate Kinase From Klebsiella Pneumoniae:
2.7.1.33;

The structure of Pantothenamide-Bound Pantothenate Kinase From Klebsiella Pneumoniae, PDB code: 4ne2 was solved by S.J.Hughes, T.Antoshchenko, K.P.Kim, D.Smil, H.W.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.63 / 1.90
Space group	F 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	106.765, 180.366, 181.488, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 21.4

The binding sites of Magnesium atom in the Pantothenamide-Bound Pantothenate Kinase From Klebsiella Pneumoniae (pdb code 4ne2). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Pantothenamide-Bound Pantothenate Kinase From Klebsiella Pneumoniae, PDB code: 4ne2:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Pantothenamide-Bound Pantothenate Kinase From Klebsiella Pneumoniae


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Pantothenamide-Bound Pantothenate Kinase From Klebsiella Pneumoniae within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:53.5 occ:1.00 O A:HOH583 2.1 49.4 1.0 O A:HOH581 2.1 38.7 1.0 O A:HOH582 2.1 49.6 1.0 O2B A:ADP401 2.4 30.2 1.0 OG A:SER102 2.7 25.1 0.5 O1B A:ADP401 3.4 31.2 1.0 PB A:ADP401 3.4 28.2 1.0 CB A:SER102 3.7 25.5 0.5 CB A:SER102 3.7 25.5 0.5 OE2 A:GLU199 4.0 51.2 1.0 O A:HOH680 4.0 74.5 1.0 O A:HOH690 4.0 61.4 1.0 O1A A:ADP401 4.2 35.3 1.0 O A:HOH539 4.3 34.9 1.0 OE1 A:GLU199 4.3 39.5 1.0 OG A:SER102 4.4 30.1 0.5 CD A:GLU199 4.5 40.9 1.0 O3A A:ADP401 4.5 34.0 1.0 OD2 A:ASP127 4.5 54.6 1.0 N A:SER102 4.6 25.8 0.5 N A:SER102 4.6 26.2 0.5 O3B A:ADP401 4.6 27.6 1.0 CA A:SER102 4.7 27.6 0.5 NH2 A:ARG243 4.7 38.0 1.0 CA A:SER102 4.7 27.1 0.5 PA A:ADP401 4.8 33.0 1.0 O A:HOH555 4.8 39.9 1.0

Magnesium binding site 2 out of 2 in the Pantothenamide-Bound Pantothenate Kinase From Klebsiella Pneumoniae


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Pantothenamide-Bound Pantothenate Kinase From Klebsiella Pneumoniae within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg403 b:47.8 occ:1.00 O B:HOH588 2.0 40.3 1.0 O B:HOH587 2.1 44.0 1.0 O B:HOH589 2.2 57.8 1.0 O2B B:ADP401 2.2 25.1 1.0 O B:HOH590 2.4 66.1 1.0 OG B:SER102 2.5 44.5 1.0 PB B:ADP401 3.4 26.6 1.0 CB B:SER102 3.4 31.5 1.0 O1B B:ADP401 3.5 29.0 1.0 OE2 B:GLU199 3.8 56.9 1.0 OE1 B:GLU199 4.1 42.9 1.0 N B:SER102 4.2 25.6 1.0 O B:HOH693 4.2 54.7 1.0 O1A B:ADP401 4.2 33.8 1.0 CD B:GLU199 4.2 45.1 1.0 CA B:SER102 4.4 25.9 1.0 O3A B:ADP401 4.4 32.2 1.0 O B:HOH553 4.4 35.3 1.0 O3B B:ADP401 4.5 28.2 1.0 OD2 B:ASP127 4.6 37.4 0.5 PA B:ADP401 4.6 29.3 1.0 NH1 B:ARG243 4.6 36.4 1.0 O2A B:ADP401 4.7 32.1 1.0 O B:HOH679 4.7 56.2 1.0 O B:HOH569 4.9 40.7 1.0

S.J.Hughes, T.Antoshchenko, K.P.Kim, D.Smil, H.W.Park. Structural Characterization of A New N-Substituted Pantothenamide Bound to Pantothenate Kinases From Klebsiella Pneumoniae and Staphylococcus Aureus. Proteins V. 82 1542 2014.
ISSN: ISSN 0887-3585
PubMed: 24470271
DOI: 10.1002/PROT.24524