Zinc in PDB 4hws: Crystal Structure of E. Coli Threonyl-Trna Synthetase Bound to A Novel Inhibitor

All present enzymatic activity of Crystal Structure of E. Coli Threonyl-Trna Synthetase Bound to A Novel Inhibitor:
6.1.1.3;

The structure of Crystal Structure of E. Coli Threonyl-Trna Synthetase Bound to A Novel Inhibitor, PDB code: 4hws was solved by M.T.Hilgers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.35 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.181, 110.327, 114.866, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 21.7

The structure of Crystal Structure of E. Coli Threonyl-Trna Synthetase Bound to A Novel Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Crystal Structure of E. Coli Threonyl-Trna Synthetase Bound to A Novel Inhibitor (pdb code 4hws). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of E. Coli Threonyl-Trna Synthetase Bound to A Novel Inhibitor, PDB code: 4hws:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of E. Coli Threonyl-Trna Synthetase Bound to A Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of E. Coli Threonyl-Trna Synthetase Bound to A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn701 b:19.3 occ:1.00 N7 A:1B3702 2.1 18.2 1.0 ND1 A:HIS511 2.1 18.4 1.0 O6 A:1B3702 2.1 18.7 1.0 NE2 A:HIS385 2.1 18.1 1.0 SG A:CYS334 2.4 18.2 1.0 CE1 A:HIS511 2.9 18.5 1.0 C3 A:1B3702 3.0 20.5 1.0 C2 A:1B3702 3.1 19.9 1.0 CE1 A:HIS385 3.1 18.1 1.0 CG A:HIS511 3.2 18.6 1.0 CD2 A:HIS385 3.2 18.0 1.0 CB A:CYS334 3.3 18.1 1.0 CB A:HIS511 3.6 18.6 1.0 O A:HOH828 3.7 19.5 1.0 NE2 A:HIS511 4.1 18.7 1.0 OH A:TYR462 4.2 22.1 1.0 ND1 A:HIS385 4.2 17.9 1.0 CA A:CYS334 4.2 17.6 1.0 CD2 A:HIS511 4.3 18.8 1.0 N A:CYS334 4.3 17.4 1.0 CG A:HIS385 4.3 17.9 1.0 C1 A:1B3702 4.3 19.1 1.0 OD2 A:ASP383 4.3 17.4 1.0 C4 A:1B3702 4.3 21.4 1.0 OD1 A:ASP383 4.4 17.3 1.0 CA A:HIS511 4.6 18.7 1.0 O8 A:1B3702 4.8 19.6 1.0 CZ A:TYR462 4.8 21.8 1.0 CG A:ASP383 4.8 17.3 1.0 NE2 A:GLN484 4.8 18.4 1.0 SD A:MET332 5.0 25.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of E. Coli Threonyl-Trna Synthetase Bound to A Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of E. Coli Threonyl-Trna Synthetase Bound to A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn701 b:18.9 occ:1.00 NE2 B:HIS385 2.1 17.2 1.0 ND1 B:HIS511 2.1 18.3 1.0 O6 B:1B3702 2.2 18.0 1.0 N7 B:1B3702 2.2 19.2 1.0 SG B:CYS334 2.4 19.2 1.0 CE1 B:HIS511 2.9 19.1 1.0 CD2 B:HIS385 3.0 17.3 1.0 C3 B:1B3702 3.0 19.8 1.0 CE1 B:HIS385 3.1 17.2 1.0 CG B:HIS511 3.1 18.5 1.0 C2 B:1B3702 3.1 19.8 1.0 CB B:CYS334 3.4 18.1 1.0 CB B:HIS511 3.6 18.2 1.0 O B:HOH822 3.7 19.7 1.0 NE2 B:HIS511 4.1 18.8 1.0 ND1 B:HIS385 4.2 17.2 1.0 CG B:HIS385 4.2 17.3 1.0 CD2 B:HIS511 4.2 18.5 1.0 CA B:CYS334 4.2 18.0 1.0 OH B:TYR462 4.3 22.1 1.0 OD2 B:ASP383 4.3 17.0 1.0 N B:CYS334 4.3 17.7 1.0 C1 B:1B3702 4.3 19.1 1.0 OD1 B:ASP383 4.4 17.0 1.0 C4 B:1B3702 4.4 22.1 1.0 CA B:HIS511 4.6 18.3 1.0 CZ B:TYR462 4.7 21.7 1.0 CG B:ASP383 4.8 16.9 1.0 O8 B:1B3702 4.8 20.9 1.0 OE1 B:GLN484 4.9 20.4 1.0 SD B:MET332 5.0 22.9 1.0

M.Teng, M.T.Hilgers, M.L.Cunningham, A.Borchardt, J.B.Locke, S.Abraham, G.Haley, B.P.Kwan, C.Hall, G.W.Hough, K.J.Shaw, J.Finn. Identification of Bacteria-Selective Threonyl-Trna Synthetase Substrate Inhibitors By Structure-Based Design. J.Med.Chem. V. 56 1748 2013.
ISSN: ISSN 0022-2623
PubMed: 23362938
DOI: 10.1021/JM301756M