Magnesium in PDB 5o3w: Structural Characterization of the Fast and Promiscuous Macrocyclase From Plant - PCY1-S562A Bound to Presegetalin A1

The structure of Structural Characterization of the Fast and Promiscuous Macrocyclase From Plant - PCY1-S562A Bound to Presegetalin A1, PDB code: 5o3w was solved by H.Ludewig, C.M.Czekster, A.F.Bent, J.H.Naismith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	77.07 / 2.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	60.080, 88.600, 144.950, 93.00, 99.32, 90.05
R / Rfree (%)	22.1 / 25.6

The binding sites of Magnesium atom in the Structural Characterization of the Fast and Promiscuous Macrocyclase From Plant - PCY1-S562A Bound to Presegetalin A1 (pdb code 5o3w). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structural Characterization of the Fast and Promiscuous Macrocyclase From Plant - PCY1-S562A Bound to Presegetalin A1, PDB code: 5o3w:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structural Characterization of the Fast and Promiscuous Macrocyclase From Plant - PCY1-S562A Bound to Presegetalin A1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structural Characterization of the Fast and Promiscuous Macrocyclase From Plant - PCY1-S562A Bound to Presegetalin A1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg801 b:38.7 occ:1.00 O B:HOH1065 1.8 39.6 1.0 O B:HOH1074 1.9 36.4 1.0 O B:HOH952 1.9 37.8 1.0 O B:HOH1003 2.1 34.9 1.0 O B:HOH912 2.1 35.1 1.0 NE2 B:HIS652 2.3 23.7 1.0 CE1 B:HIS652 3.3 23.8 1.0 CD2 B:HIS652 3.3 22.8 1.0 OD2 B:ASP203 4.1 32.7 1.0 O4 B:SO4802 4.2 37.1 1.0 O3 B:SO4802 4.2 37.5 1.0 OD1 B:ASP203 4.3 28.2 1.0 ND2 B:ASN41 4.4 35.0 1.0 ND1 B:HIS652 4.4 23.5 1.0 CG B:HIS652 4.4 22.4 1.0 O B:HOH992 4.5 34.4 1.0 CG B:ASP203 4.6 30.5 1.0 CG B:MET205 4.7 23.6 1.0 S B:SO4802 4.9 38.8 1.0

Magnesium binding site 2 out of 2 in the Structural Characterization of the Fast and Promiscuous Macrocyclase From Plant - PCY1-S562A Bound to Presegetalin A1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structural Characterization of the Fast and Promiscuous Macrocyclase From Plant - PCY1-S562A Bound to Presegetalin A1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg801 b:35.4 occ:1.00 O C:HOH1024 2.0 31.2 1.0 O C:HOH1119 2.0 40.0 1.0 O C:HOH914 2.2 34.2 1.0 O C:HOH905 2.3 35.5 1.0 O C:HOH913 2.3 31.7 1.0 NE2 C:HIS652 2.5 26.8 1.0 CD2 C:HIS652 3.3 25.6 1.0 CE1 C:HIS652 3.5 26.7 1.0 OD2 C:ASP203 4.0 30.8 1.0 ND2 C:ASN41 4.1 34.9 1.0 OD1 C:ASP203 4.2 27.8 1.0 O1 C:SO4802 4.3 36.7 1.0 O C:HOH935 4.3 31.4 1.0 O2 C:SO4802 4.4 36.5 1.0 CG C:HIS652 4.5 24.9 1.0 CG C:ASP203 4.5 29.0 1.0 ND1 C:HIS652 4.6 25.5 1.0 CG C:MET205 4.7 23.7 1.0 S C:SO4802 5.0 38.8 1.0

H.Ludewig, C.M.Czekster, E.Oueis, E.S.Munday, M.Arshad, S.A.Synowsky, A.F.Bent, J.H.Naismith. Characterization of the Fast and Promiscuous Macrocyclase From Plant PCY1 Enables the Use of Simple Substrates. Acs Chem. Biol. V. 13 801 2018.
ISSN: ESSN 1554-8937
PubMed: 29377663
DOI: 10.1021/ACSCHEMBIO.8B00050