Magnesium in PDB 5g0w: 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: 5g0w 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)	57.83 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.428, 112.729, 67.970, 90.00, 97.66, 90.00
R / Rfree (%)	16.46 / 19.45

The binding sites of Magnesium atom in the Inha in Complex with A Dna Encoded Library Hit (pdb code 5g0w). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Inha in Complex with A Dna Encoded Library Hit, PDB code: 5g0w:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 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:27.4 occ:1.00 O A:HOH2214 2.2 44.2 1.0 O A:ASP223 2.3 22.9 1.0 O A:ALA226 2.4 17.8 1.0 O A:HOH2217 2.5 38.0 1.0 O A:GLN224 2.7 27.5 1.0 C A:GLN224 3.3 25.9 1.0 C A:ALA226 3.5 18.4 1.0 C A:ASP223 3.5 24.2 1.0 CA A:GLN224 3.7 23.6 1.0 N A:ALA226 3.9 16.9 1.0 N A:GLN224 4.0 22.6 1.0 O A:HOH2216 4.1 43.0 1.0 CA A:ALA226 4.1 15.3 1.0 O A:HOH2215 4.2 37.9 1.0 N A:ARG225 4.2 20.1 1.0 CA A:GLY229 4.2 15.5 1.0 N A:GLY229 4.2 16.1 1.0 C A:ARG225 4.2 21.8 1.0 N A:PRO227 4.4 17.2 1.0 CB A:ALA226 4.6 15.0 1.0 CA A:PRO227 4.6 17.6 1.0 C A:PRO227 4.7 19.7 1.0 O A:ARG225 4.7 20.9 1.0 CA A:ASP223 4.7 19.3 1.0 CA A:ARG225 4.7 20.5 1.0 O A:PRO227 4.9 20.5 1.0 OD1 A:ASP223 5.0 23.0 1.0

Magnesium binding site 2 out of 3 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 2 of Inha in Complex with A Dna Encoded Library Hit within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1271 b:36.1 occ:1.00 O D:HOH2200 2.2 42.5 1.0 O D:HOH2204 2.4 40.4 1.0 O D:ALA226 2.4 19.4 1.0 O D:ASP223 2.6 24.2 1.0 O D:GLN224 2.7 27.6 1.0 O D:HOH2201 3.0 45.9 1.0 C D:GLN224 3.3 27.6 1.0 C D:ALA226 3.4 21.8 1.0 CA D:GLN224 3.6 24.9 1.0 C D:ASP223 3.7 26.7 1.0 N D:ALA226 3.9 22.5 1.0 C D:ARG225 4.2 24.9 1.0 N D:GLN224 4.2 23.4 1.0 CA D:ALA226 4.2 20.1 1.0 N D:ARG225 4.2 22.9 1.0 N D:GLY229 4.4 19.5 1.0 N D:PRO227 4.4 19.3 1.0 CA D:GLY229 4.4 19.6 1.0 CA D:PRO227 4.5 18.8 1.0 O D:ARG225 4.6 23.0 1.0 CB D:ALA226 4.7 19.9 1.0 C D:PRO227 4.7 22.4 1.0 CA D:ARG225 4.7 23.8 1.0 O D:HOH2207 4.7 47.8 1.0 O D:HOH2205 4.8 58.6 1.0 O D:PRO227 4.8 21.3 1.0 CB D:GLN224 4.9 28.4 1.0 CA D:ASP223 5.0 23.9 1.0

Magnesium binding site 3 out of 3 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 3 of Inha in Complex with A Dna Encoded Library Hit within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1272 b:41.4 occ:1.00 OD1 D:ASP248 2.2 31.1 1.0 O D:HOH2235 2.5 33.8 1.0 O D:GLY141 2.8 24.4 1.0 O D:HOH2156 2.9 42.9 1.0 CG D:ASP248 3.2 32.1 1.0 CA D:ASP248 3.6 16.1 1.0 CB D:ASP248 3.6 19.4 1.0 NH2 D:ARG185 3.8 23.3 1.0 C D:GLY141 3.8 23.6 1.0 O D:HOH2009 3.8 27.9 1.0 CA D:GLY141 4.0 19.9 1.0 OD2 D:ASP248 4.2 38.6 1.0 N D:ASP248 4.2 16.5 1.0 O D:SER247 4.3 17.6 1.0 NZ D:LYS8 4.5 29.6 1.0 C D:SER247 4.5 18.8 1.0 O A:HOH2233 4.7 24.7 1.0 CZ D:ARG185 4.8 23.9 1.0 C D:ASP248 4.8 18.7 1.0 CE D:LYS8 4.8 37.0 1.0 O D:HOH2221 4.9 36.5 1.0 O D:HOH2219 5.0 52.5 1.0 N D:GLY142 5.0 19.0 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