Zinc in PDB 4gtt: Engineered Rabggtase in Complex with Bms Analogue 12

All present enzymatic activity of Engineered Rabggtase in Complex with Bms Analogue 12:
2.5.1.60;

The structure of Engineered Rabggtase in Complex with Bms Analogue 12, PDB code: 4gtt was solved by Z.Guo, E.A.Stigter, R.S.Bon, H.Waldmann, W.Blankenfeldt, R.S.Goody, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.99 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.592, 91.618, 114.305, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 23.3

The structure of Engineered Rabggtase in Complex with Bms Analogue 12 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Zinc atom in the Engineered Rabggtase in Complex with Bms Analogue 12 (pdb code 4gtt). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Engineered Rabggtase in Complex with Bms Analogue 12, PDB code: 4gtt:

Zinc binding site 1 out of 1 in the Engineered Rabggtase in Complex with Bms Analogue 12


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Engineered Rabggtase in Complex with Bms Analogue 12 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:69.7 occ:1.00 NBE B:7TQ403 2.3 0.6 1.0 SG B:CYS240 2.3 49.6 1.0 NE2 B:HIS290 2.8 44.9 1.0 OD2 B:ASP238 2.9 50.9 1.0 OD1 B:ASP238 3.0 46.7 1.0 CAW B:7TQ403 3.1 0.4 1.0 CG B:ASP238 3.2 46.4 1.0 CAX B:7TQ403 3.2 0.9 1.0 CB B:CYS240 3.2 45.2 1.0 CD2 B:HIS290 3.6 43.8 1.0 CE1 B:HIS290 3.9 44.3 1.0 N B:CYS240 4.2 44.0 1.0 CBQ B:7TQ403 4.2 0.4 1.0 CA B:CYS240 4.3 44.9 1.0 NBV B:7TQ403 4.3 0.6 1.0 CB B:ASP280 4.3 57.4 1.0 CE1 B:PHE289 4.4 46.1 1.0 CB B:ASP238 4.4 45.7 1.0 N B:TYR241 4.7 44.8 1.0 CG B:HIS290 4.8 43.0 1.0 ND1 B:HIS290 4.9 44.0 1.0 C B:CYS240 5.0 44.4 1.0

E.A.Stigter, Z.Guo, R.S.Bon, Y.W.Wu, A.Choidas, A.Wolf, S.Menninger, H.Waldmann, W.Blankenfeldt, R.S.Goody. Development of Selective, Potent Rabggtase Inhibitors J.Med.Chem. V. 55 8330 2012.
ISSN: ISSN 0022-2623
PubMed: 22963166
DOI: 10.1021/JM300624S