Potassium in PDB 3mlb: Banadd in Complex with Inhibitor 1_02_1

All present enzymatic activity of Banadd in Complex with Inhibitor 1_02_1:
2.7.7.18;

The structure of Banadd in Complex with Inhibitor 1_02_1, PDB code: 3mlb was solved by N.Huang, H.Zhang, Y.Eyobo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.85 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	88.344, 96.639, 44.132, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 23.1

The structure of Banadd in Complex with Inhibitor 1_02_1 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Potassium atom in the Banadd in Complex with Inhibitor 1_02_1 (pdb code 3mlb). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 2 binding sites of Potassium where determined in the Banadd in Complex with Inhibitor 1_02_1, PDB code: 3mlb:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 in the Banadd in Complex with Inhibitor 1_02_1


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Banadd in Complex with Inhibitor 1_02_1 within 5.0Å range: probe atom residue distance (Å) B Occ A:K190 b:28.1 occ:1.00 O A:PHE70 2.9 29.2 1.0 O A:GLU67 3.1 26.1 1.0 O A:THR64 3.3 46.6 1.0 O A:HOH288 3.4 54.6 1.0 O A:GLU65 3.6 40.0 1.0 O A:HOH263 3.7 46.2 1.0 C A:GLU65 3.9 36.0 1.0 C A:THR64 3.9 37.1 1.0 C A:PHE70 3.9 24.2 1.0 CA A:GLU65 3.9 34.7 1.0 C A:GLU67 4.0 31.8 1.0 N A:GLU65 4.2 32.9 1.0 N A:GLU67 4.4 36.1 1.0 CB A:PHE70 4.6 20.7 1.0 CA A:PHE70 4.6 18.5 1.0 N A:PHE70 4.6 19.2 1.0 CA A:GLU68 4.6 32.4 1.0 O A:GLU68 4.6 27.4 1.0 CB A:THR64 4.7 22.8 1.0 N A:GLU68 4.7 27.2 1.0 OG1 A:THR64 4.7 23.2 1.0 C A:GLU68 4.7 23.1 1.0 N A:ALA66 4.7 41.0 1.0 CA A:GLU67 4.8 31.4 1.0 N A:SER71 4.8 18.7 1.0 CA A:SER71 4.8 18.2 1.0 CA A:THR64 4.9 24.2 1.0 O A:HOH195 4.9 31.0 1.0

Potassium binding site 2 out of 2 in the Banadd in Complex with Inhibitor 1_02_1


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Banadd in Complex with Inhibitor 1_02_1 within 5.0Å range: probe atom residue distance (Å) B Occ B:K190 b:53.9 occ:1.00 O B:GLU76 3.0 22.8 1.0 O B:GLY81 3.1 55.7 1.0 OG B:SER83 3.2 27.1 1.0 O B:HOH214 3.5 27.1 1.0 N B:SER83 3.6 26.1 1.0 C B:PRO82 3.7 39.6 1.0 CB B:SER83 3.7 26.3 1.0 CB B:GLN40 3.8 22.1 1.0 CB B:ARG79 3.8 67.8 1.0 O B:ARG79 3.8 64.2 1.0 C B:GLU76 3.9 22.7 1.0 C B:GLY81 3.9 58.2 1.0 CA B:PRO82 4.0 47.9 1.0 C B:ARG79 4.1 59.0 1.0 CA B:SER83 4.2 22.8 1.0 O B:PRO82 4.2 38.0 1.0 CA B:GLU76 4.2 20.1 1.0 CB B:GLU76 4.3 25.5 1.0 CA B:ARG79 4.4 56.9 1.0 N B:PRO82 4.4 52.6 1.0 CG B:GLN40 4.5 34.0 1.0 NE2 B:GLN40 4.5 34.7 1.0 CG B:ARG79 4.6 71.3 1.0 N B:ARG79 4.6 50.1 1.0 N B:GLY81 4.7 67.5 1.0 N B:LYS80 4.8 61.1 1.0 O B:HOH311 4.8 25.2 1.0 N B:GLN40 4.9 17.4 1.0 CA B:GLN40 4.9 20.0 1.0 C B:LYS80 5.0 67.3 1.0 CA B:GLY81 5.0 62.0 1.0

N.Huang, R.Kolhatkar, Y.Eyobo, L.Sorci, I.Rodionova, A.L.Osterman, A.D.Mackerell, H.Zhang. Complexes of Bacterial Nicotinate Mononucleotide Adenylyltransferase with Inhibitors: Implication For Structure-Based Drug Design and Improvement. J.Med.Chem. V. 53 5229 2010.
ISSN: ISSN 0022-2623
PubMed: 20578699
DOI: 10.1021/JM100377F