Magnesium in PDB 8p3i: Fusion HSLP2-A_RAB27A Bound to Covalent Hit Fragment Imp-1721

All present enzymatic activity of Fusion HSLP2-A_RAB27A Bound to Covalent Hit Fragment Imp-1721:
3.6.5.2;

The structure of Fusion HSLP2-A_RAB27A Bound to Covalent Hit Fragment Imp-1721, PDB code: 8p3i was solved by E.De Vita, D.Brustur, M.Tersa, R.Petracca, R.M.L.Morgan, T.Lanyon-Hogg, J.C.Norman, E.Cota, E.W.Tate, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.36 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.367, 76.601, 118.674, 90, 90, 90
R / Rfree (%)	22.9 / 28

The binding sites of Magnesium atom in the Fusion HSLP2-A_RAB27A Bound to Covalent Hit Fragment Imp-1721 (pdb code 8p3i). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Fusion HSLP2-A_RAB27A Bound to Covalent Hit Fragment Imp-1721, PDB code: 8p3i:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Fusion HSLP2-A_RAB27A Bound to Covalent Hit Fragment Imp-1721


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Fusion HSLP2-A_RAB27A Bound to Covalent Hit Fragment Imp-1721 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg209 b:44.8 occ:1.00 O1B A:GNP201 2.0 39.1 1.0 O3G A:GNP201 2.1 43.8 1.0 OG1 A:THR10 2.1 48.0 1.0 OG1 A:THR28 2.2 47.5 1.0 O A:HOH304 2.2 43.5 1.0 O A:HOH302 2.4 43.8 1.0 PB A:GNP201 3.0 39.8 1.0 PG A:GNP201 3.0 46.0 1.0 N3B A:GNP201 3.1 41.8 1.0 CB A:THR10 3.2 45.5 1.0 CB A:THR28 3.3 45.3 1.0 O1A A:GNP201 3.7 43.4 1.0 O2G A:GNP201 3.8 39.3 1.0 N A:THR28 3.8 39.9 1.0 N A:THR10 3.8 40.4 1.0 O3A A:GNP201 4.0 46.6 1.0 CA A:THR10 4.1 42.4 1.0 OD2 A:ASP61 4.1 47.6 1.0 CA A:THR28 4.1 42.8 1.0 O2B A:GNP201 4.2 41.4 1.0 OD1 A:ASP61 4.3 45.2 1.0 O1G A:GNP201 4.3 38.8 1.0 PA A:GNP201 4.3 41.0 1.0 CG2 A:THR10 4.3 44.1 1.0 CG2 A:THR28 4.5 45.3 1.0 CG A:ASP61 4.6 46.8 1.0 O2A A:GNP201 4.6 44.1 1.0 O A:ILE26 4.7 46.1 1.0 C A:THR27 4.8 41.8 1.0 CB A:LYS9 4.8 42.7 1.0 CE A:LYS9 4.9 41.8 1.0 C A:LYS9 4.9 42.2 1.0 CA A:THR27 4.9 44.9 1.0 O A:THR62 5.0 48.7 1.0

Magnesium binding site 2 out of 2 in the Fusion HSLP2-A_RAB27A Bound to Covalent Hit Fragment Imp-1721


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Fusion HSLP2-A_RAB27A Bound to Covalent Hit Fragment Imp-1721 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg209 b:45.9 occ:1.00 O3G B:GNP201 1.9 46.4 1.0 O1B B:GNP201 1.9 39.1 1.0 O B:HOH304 2.1 44.4 1.0 OG1 B:THR9 2.1 46.4 1.0 O B:HOH307 2.1 47.8 1.0 OG1 B:THR27 2.1 49.1 1.0 CB B:THR9 3.1 46.0 1.0 PB B:GNP201 3.1 42.4 1.0 PG B:GNP201 3.1 46.4 1.0 CB B:THR27 3.3 44.4 1.0 N3B B:GNP201 3.4 48.6 1.0 N B:THR27 3.8 45.8 1.0 O2G B:GNP201 3.9 46.9 1.0 N B:THR9 3.9 41.4 1.0 O3A B:GNP201 4.0 53.2 1.0 O1A B:GNP201 4.0 43.2 1.0 CG2 B:THR9 4.1 41.2 1.0 CA B:THR27 4.1 46.7 1.0 CA B:THR9 4.2 45.3 1.0 O1G B:GNP201 4.3 41.6 1.0 O2A B:GNP201 4.3 40.7 1.0 PA B:GNP201 4.3 41.3 1.0 O2B B:GNP201 4.3 43.8 1.0 OD1 B:ASP60 4.3 50.1 1.0 OD2 B:ASP60 4.3 47.6 1.0 CG2 B:THR27 4.4 43.1 1.0 O B:ILE25 4.5 49.4 1.0 C B:THR26 4.7 46.0 1.0 CG B:ASP60 4.8 49.6 1.0 CA B:THR26 4.8 47.9 1.0 O B:THR61 4.9 49.2 1.0 CE B:LYS8 5.0 45.4 1.0

E.De Vita, D.Brustur, M.Tersa, R.Petracca, R.M.L.Morgan, T.Lanyon-Hogg, J.C.Norman, E.Cota, E.W.Tate. Targeted Covalent Inhibitors of the Small Gtpase RAB27A To Be Published.