Magnesium in PDB 3a7e: Crystal Structure of Human Comt Complexed with Sam and 3,5- Dinitrocatechol

All present enzymatic activity of Crystal Structure of Human Comt Complexed with Sam and 3,5- Dinitrocatechol:
2.1.1.6;

The structure of Crystal Structure of Human Comt Complexed with Sam and 3,5- Dinitrocatechol, PDB code: 3a7e was solved by E.Tsuji, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	50.909, 50.909, 168.186, 90.00, 90.00, 120.00
R / Rfree (%)	21.8 / 29.8

The binding sites of Magnesium atom in the Crystal Structure of Human Comt Complexed with Sam and 3,5- Dinitrocatechol (pdb code 3a7e). 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 Human Comt Complexed with Sam and 3,5- Dinitrocatechol, PDB code: 3a7e:

Magnesium binding site 1 out of 1 in the Crystal Structure of Human Comt Complexed with Sam and 3,5- Dinitrocatechol


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 Human Comt Complexed with Sam and 3,5- Dinitrocatechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg215 b:28.5 occ:1.00 OD2 A:ASP169 2.0 31.2 1.0 O2 A:DNC217 2.0 39.9 1.0 OD1 A:ASN170 2.1 31.7 1.0 OD2 A:ASP141 2.1 32.6 1.0 O1 A:DNC217 2.6 37.2 1.0 CG A:ASP141 2.8 32.5 1.0 OD1 A:ASP141 2.8 30.1 1.0 C2 A:DNC217 2.9 37.4 1.0 CG A:ASN170 3.1 31.4 1.0 CG A:ASP169 3.1 30.7 1.0 C1 A:DNC217 3.2 37.9 1.0 ND2 A:ASN170 3.5 31.9 1.0 CE A:SAM216 3.7 30.8 1.0 CB A:ASP169 3.9 29.9 1.0 OD1 A:ASP169 4.0 32.2 1.0 NZ A:LYS144 4.1 25.0 1.0 CB A:ASP141 4.3 32.1 1.0 O A:MET40 4.3 39.9 1.0 C3 A:DNC217 4.3 37.0 1.0 CB A:ASN170 4.4 30.9 1.0 OE2 A:GLU199 4.5 36.0 1.0 O4 A:DNC217 4.5 36.9 1.0 C6 A:DNC217 4.5 40.3 1.0 O A:ASP141 4.7 34.9 1.0 CG1 A:VAL42 4.7 39.6 1.0 NZ A:LYS46 4.8 26.8 1.0 N1 A:DNC217 4.9 34.1 1.0 CA A:ASP141 4.9 32.6 1.0 C A:ASP169 4.9 30.5 1.0 CE A:LYS144 4.9 27.3 1.0 OE1 A:GLU199 4.9 38.7 1.0 CA A:VAL42 5.0 38.4 1.0

Y.Nonaka, T.Momose, T.Ozawa, M.Ozawa, M.Nakatsu, E.Tsuji, K.Okazaki, Y.Takase, T.Kiyotani. Hit to Lead: Comprehensive Strategy of De Novo Scaffold Generation By Fbdd. Part 1: in Silico Fragments Linking and Verification of Spatial Proximity Using Inter Ligand Noe Approachs To Be Published.