Magnesium in PDB 5g0v: Inha in Complex with A Dna Encoded Library Hit

All present enzymatic activity of Inha in Complex with A Dna Encoded Library Hit:
1.3.1.9;

The structure of Inha in Complex with A Dna Encoded Library Hit, PDB code: 5g0v was solved by J.A.Read, J.Breed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.53 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.151, 111.727, 67.813, 90.00, 98.30, 90.00
R / Rfree (%)	15.92 / 18.82

The binding sites of Magnesium atom in the Inha in Complex with A Dna Encoded Library Hit (pdb code 5g0v). 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 Inha in Complex with A Dna Encoded Library Hit, PDB code: 5g0v:

Magnesium binding site 1 out of 1 in the Inha in Complex with A Dna Encoded Library Hit


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Inha in Complex with A Dna Encoded Library Hit within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1271 b:33.8 occ:1.00 O A:HOH2190 2.4 43.2 1.0 O A:ASP223 2.4 20.9 1.0 O A:ALA226 2.5 18.1 1.0 O A:GLN224 2.7 27.8 1.0 C A:GLN224 3.3 25.9 1.0 C A:ALA226 3.5 19.3 1.0 C A:ASP223 3.5 23.3 1.0 CA A:GLN224 3.7 23.6 1.0 N A:ALA226 3.9 18.7 1.0 N A:GLN224 4.1 22.9 1.0 O A:HOH2188 4.1 50.7 1.0 C A:ARG225 4.1 23.6 1.0 N A:ARG225 4.1 21.8 1.0 CA A:ALA226 4.2 17.9 1.0 N A:GLY229 4.3 17.3 1.0 CA A:GLY229 4.3 16.6 1.0 N A:PRO227 4.4 17.4 1.0 CA A:PRO227 4.6 18.6 1.0 CB A:ALA226 4.6 18.8 1.0 O A:ARG225 4.6 22.3 1.0 CA A:ARG225 4.7 21.6 1.0 C A:PRO227 4.7 22.0 1.0 O A:HOH2189 4.8 52.4 1.0 O A:PRO227 4.8 22.3 1.0 CA A:ASP223 4.8 19.5 1.0 O A:HOH2187 4.9 38.8 1.0 O A:HOH2191 4.9 36.7 1.0 OD1 A:ASP223 5.0 27.7 1.0

H.H.Soutter, P.Centrella, M.A.Clark, J.W.Cuozzo, C.E.Dumelin, M.-A.Guie, S.Habeshian, A.D.Keefe, K.M.Kennedy, E.A.Sigel, D.M.Troast, Y.Zhang, A.D.Ferguson, G.Davies, E.R.Stead, J.Breed, P.Madhavapeddi, J.A.Read. Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using Dna-Encoded Library Technology Proc.Natl.Acad.Sci.Usa V. 113 E7780 2016.
ISSN: ISSN 0027-8424
PubMed: 27864515
DOI: 10.1073/PNAS.1610978113