Magnesium in PDB 5mql: Crystal Structure of Dck Mutant C3S in Complex with Masitinib and Udp

All present enzymatic activity of Crystal Structure of Dck Mutant C3S in Complex with Masitinib and Udp:
2.7.1.74;

The structure of Crystal Structure of Dck Mutant C3S in Complex with Masitinib and Udp, PDB code: 5mql was solved by E.Rebuffet, K.Hammam, M.Saez-Ayala, L.Gros, S.Lopez, B.Hajem, M.Humbert, E.Baudelet, S.Audebert, S.Betzi, A.Lugari, S.Combes, D.Pez, S.Letard, C.Mansfield, A.Moussy, P.De Sepulveda, X.Morelli, P.Dubreuil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.80 / 3.25
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	88.330, 88.330, 342.530, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 27.7

The binding sites of Magnesium atom in the Crystal Structure of Dck Mutant C3S in Complex with Masitinib and Udp (pdb code 5mql). 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 Dck Mutant C3S in Complex with Masitinib and Udp, PDB code: 5mql:

Magnesium binding site 1 out of 1 in the Crystal Structure of Dck Mutant C3S in Complex with Masitinib and Udp


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 Dck Mutant C3S in Complex with Masitinib and Udp within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg301 b:67.3 occ:1.00 O1P C:DCM303 2.3 0.3 1.0 OG C:SER35 3.0 90.3 1.0 OE2 C:GLU127 3.0 0.6 1.0 O1B C:UDP302 3.2 93.5 1.0 O C:HOH405 3.3 58.5 1.0 P C:DCM303 3.4 0.9 1.0 O5' C:DCM303 3.6 0.2 1.0 NH2 C:ARG194 3.7 71.0 1.0 NH1 C:ARG192 3.8 94.7 1.0 O3P C:DCM303 3.8 0.7 1.0 CD C:GLU127 4.1 0.6 1.0 CG1 C:VAL55 4.2 80.1 1.0 CB C:SER35 4.3 83.4 1.0 PB C:UDP302 4.4 93.5 1.0 C5' C:DCM303 4.5 98.5 1.0 O2B C:UDP302 4.5 93.8 1.0 OE1 C:GLU127 4.6 0.7 1.0 OE2 C:GLU53 4.6 94.5 1.0 O2P C:DCM303 4.7 0.4 1.0 CB C:GLU53 4.8 76.1 1.0 CZ C:ARG194 4.8 84.2 1.0 O1A C:UDP302 4.9 95.8 1.0

K.Hammam, M.Saez-Ayala, E.Rebuffet, L.Gros, S.Lopez, B.Hajem, M.Humbert, E.Baudelet, S.Audebert, S.Betzi, A.Lugari, S.Combes, S.Letard, N.Casteran, C.Mansfield, A.Moussy, P.De Sepulveda, X.Morelli, P.Dubreuil. Dual Protein Kinase and Nucleoside Kinase Modulators For Rationally Designed Polypharmacology. Nat Commun V. 8 1420 2017.
ISSN: ESSN 2041-1723
PubMed: 29127277
DOI: 10.1038/S41467-017-01582-5