Calcium in PDB 8uf5: Catalytic Domain of Gtfb in Complex with Inhibitor G43

All present enzymatic activity of Catalytic Domain of Gtfb in Complex with Inhibitor G43:
2.4.1.5;

The structure of Catalytic Domain of Gtfb in Complex with Inhibitor G43, PDB code: 8uf5 was solved by N.Schormann, C.Deivanayagam, S.Velu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.35 / 2.50
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	149.777, 149.777, 304.065, 90, 90, 90
R / Rfree (%)	19.9 / 23

The binding sites of Calcium atom in the Catalytic Domain of Gtfb in Complex with Inhibitor G43 (pdb code 8uf5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Catalytic Domain of Gtfb in Complex with Inhibitor G43, PDB code: 8uf5:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Catalytic Domain of Gtfb in Complex with Inhibitor G43


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Catalytic Domain of Gtfb in Complex with Inhibitor G43 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1101 b:34.9 occ:1.00 OE2 A:GLU405 2.3 30.9 1.0 O A:ASN455 2.3 33.7 1.0 OD1 A:ASP411 2.4 40.7 1.0 OD1 A:ASP933 2.4 29.9 1.0 O A:GLU405 2.4 25.6 1.0 O A:HOH1210 2.5 30.6 1.0 OD2 A:ASP411 2.6 34.0 1.0 CG A:ASP411 2.8 29.2 1.0 CD A:GLU405 3.4 40.0 1.0 C A:GLU405 3.5 33.4 1.0 CG A:ASP933 3.6 31.9 1.0 C A:ASN455 3.6 34.5 1.0 CG A:GLU405 3.8 36.9 1.0 CA A:GLU405 4.0 31.1 1.0 OD2 A:ASP933 4.2 35.1 1.0 O A:ASP933 4.2 30.9 1.0 CB A:ASP411 4.3 26.8 1.0 CB A:ASN455 4.3 28.3 1.0 O A:HOH1323 4.3 32.2 1.0 O A:VAL412 4.4 32.5 1.0 N A:VAL456 4.5 34.9 1.0 CA A:VAL456 4.5 29.4 1.0 OE1 A:GLU405 4.5 35.2 1.0 CG1 A:VAL456 4.5 22.5 1.0 CA A:ASN455 4.5 35.2 1.0 CB A:GLU405 4.5 22.9 1.0 N A:PHE406 4.6 36.2 1.0 CB A:ASP933 4.7 23.3 1.0 ND2 A:ASN1023 4.7 32.0 1.0 CA A:ASP933 4.8 30.4 1.0 CA A:PHE406 4.9 31.5 1.0 CA A:ASP411 4.9 38.5 1.0 C A:ASP933 4.9 33.8 1.0

Calcium binding site 2 out of 2 in the Catalytic Domain of Gtfb in Complex with Inhibitor G43


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Catalytic Domain of Gtfb in Complex with Inhibitor G43 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1101 b:36.7 occ:1.00 O B:GLU405 2.3 29.4 1.0 O B:ASN455 2.3 33.3 1.0 OE2 B:GLU405 2.4 36.9 1.0 OD1 B:ASP411 2.4 38.7 1.0 OD1 B:ASP933 2.5 36.5 1.0 OD2 B:ASP411 2.6 34.9 1.0 CG B:ASP411 2.8 36.7 1.0 CD B:GLU405 3.4 45.2 1.0 C B:GLU405 3.4 35.1 1.0 C B:ASN455 3.6 28.2 1.0 CG B:ASP933 3.6 34.0 1.0 CG B:GLU405 3.7 34.0 1.0 CA B:GLU405 3.9 31.1 1.0 OD2 B:ASP933 4.2 39.0 1.0 O B:ASP933 4.3 32.8 1.0 CB B:ASN455 4.3 27.6 1.0 O B:HOH1246 4.3 36.6 1.0 CB B:ASP411 4.3 32.9 1.0 O B:VAL412 4.4 38.0 1.0 CB B:GLU405 4.4 34.7 1.0 N B:PHE406 4.5 30.2 1.0 N B:VAL456 4.5 25.3 1.0 CA B:VAL456 4.5 28.8 1.0 OE1 B:GLU405 4.5 39.3 1.0 CA B:ASN455 4.5 26.4 1.0 CG1 B:VAL456 4.6 33.3 1.0 CB B:ASP933 4.7 26.6 1.0 ND2 B:ASN1023 4.8 33.5 1.0 CA B:PHE406 4.8 30.0 1.0 CA B:ASP933 4.9 32.5 1.0 CA B:ASP411 5.0 34.0 1.0 C B:ASP933 5.0 37.4 1.0 N B:LEU407 5.0 31.4 1.0

Q.Zhang, B.Nijampatnam, Z.Hua, T.Nguyen, J.Zou, X.Cai, S.M.Michalek, S.E.Velu, H.Wu. Structure-Based Discovery of Small Molecule Inhibitors of Cariogenic Virulence. Sci Rep V. 7 5974 2017.
ISSN: ESSN 2045-2322
PubMed: 28729722
DOI: 10.1177/00220345580370060901