Magnesium in PDB 6fxh: Human Cytosolic 5'-Nucleotidase II Soaked with 10MM 3-Phenyl-N-(9H- Purin-6-Yl)Benzamide

All present enzymatic activity of Human Cytosolic 5'-Nucleotidase II Soaked with 10MM 3-Phenyl-N-(9H- Purin-6-Yl)Benzamide:
3.1.3.5;

The structure of Human Cytosolic 5'-Nucleotidase II Soaked with 10MM 3-Phenyl-N-(9H- Purin-6-Yl)Benzamide, PDB code: 6fxh was solved by N.Aghajari, P.Preeti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.75 / 2.30
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.900, 128.200, 129.400, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 23.5

The binding sites of Magnesium atom in the Human Cytosolic 5'-Nucleotidase II Soaked with 10MM 3-Phenyl-N-(9H- Purin-6-Yl)Benzamide (pdb code 6fxh). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Human Cytosolic 5'-Nucleotidase II Soaked with 10MM 3-Phenyl-N-(9H- Purin-6-Yl)Benzamide, PDB code: 6fxh:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Human Cytosolic 5'-Nucleotidase II Soaked with 10MM 3-Phenyl-N-(9H- Purin-6-Yl)Benzamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Human Cytosolic 5'-Nucleotidase II Soaked with 10MM 3-Phenyl-N-(9H- Purin-6-Yl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg606 b:26.1 occ:1.00 O A:HOH769 1.9 31.1 1.0 OD2 A:ASP52 2.0 33.5 1.0 OD1 A:ASP351 2.0 30.8 1.0 O A:HOH752 2.1 25.6 1.0 O A:ASP54 2.2 33.9 1.0 O A:HOH725 2.3 21.0 1.0 CG A:ASP52 3.0 31.3 1.0 CG A:ASP351 3.0 29.6 1.0 C A:ASP54 3.3 34.9 1.0 OD2 A:ASP351 3.4 33.8 1.0 OD1 A:ASP52 3.4 32.7 1.0 N A:ASP54 4.0 32.7 1.0 CA A:ASP54 4.0 34.0 1.0 OG1 A:THR56 4.0 31.7 1.0 O4 A:SO4603 4.1 43.6 1.0 OD2 A:ASP356 4.1 33.2 1.0 CB A:ASP54 4.2 27.1 1.0 CB A:ASP52 4.2 21.2 1.0 O1 A:SO4603 4.3 50.0 1.0 CB A:ASP351 4.3 28.7 1.0 O2 A:SO4603 4.4 40.9 1.0 N A:TYR55 4.4 29.8 1.0 CB A:TYR55 4.5 30.0 1.0 S A:SO4603 4.5 52.7 1.0 O A:HOH721 4.6 41.4 1.0 N A:ASP351 4.6 19.1 1.0 N A:THR56 4.7 30.4 1.0 O A:HOH728 4.7 25.6 1.0 C A:MET53 4.7 33.1 1.0 C A:TYR55 4.7 34.3 1.0 CA A:TYR55 4.8 34.3 1.0 N A:HIS352 4.9 21.5 1.0 CA A:ASP351 4.9 22.9 1.0 N A:MET53 4.9 28.3 1.0 CB A:THR56 5.0 31.7 1.0

Magnesium binding site 2 out of 2 in the Human Cytosolic 5'-Nucleotidase II Soaked with 10MM 3-Phenyl-N-(9H- Purin-6-Yl)Benzamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Human Cytosolic 5'-Nucleotidase II Soaked with 10MM 3-Phenyl-N-(9H- Purin-6-Yl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg607 b:58.6 occ:1.00 O A:HOH876 2.3 69.0 1.0 NH1 A:ARG446 3.2 80.1 1.0 NH2 A:ARG446 3.5 71.4 1.0 O A:HOH879 3.6 65.0 1.0 CZ A:ARG446 3.7 71.9 1.0 CG A:ASN117 4.5 34.9 1.0 CB A:ASN117 4.5 31.4 1.0 OD1 A:ASN117 4.7 38.6 1.0 ND2 A:ASN117 4.9 34.8 1.0 NE A:ARG446 5.0 59.5 1.0

R.Guillon, R.Rahimova, D.Egron, S.Rouanet, C.Dumontet, N.Aghajari, L.P.Jordheim, L.Chaloin, S.Peyrottes. Lead Optimization and Biological Evaluation of Fragment-Based Cn-II Inhibitors. Eur J Med Chem V. 168 28 2019.
ISSN: ISSN 1768-3254
PubMed: 30798051
DOI: 10.1016/J.EJMECH.2019.02.040