Zinc in PDB 4hwt: Crystal Structure of Human Threonyl-Trna Synthetase Bound to A Novel Inhibitor

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

The structure of Crystal Structure of Human Threonyl-Trna Synthetase Bound to A Novel Inhibitor, PDB code: 4hwt 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)	42.19 / 2.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	73.897, 73.897, 357.587, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 25.7

The binding sites of Zinc atom in the Crystal Structure of Human Threonyl-Trna Synthetase Bound to A Novel Inhibitor (pdb code 4hwt). 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 Human Threonyl-Trna Synthetase Bound to A Novel Inhibitor, PDB code: 4hwt:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Human 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 Human Threonyl-Trna Synthetase Bound to A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn801 b:49.9 occ:1.00 O6 A:1B2802 0.7 60.9 1.0 ND1 A:HIS623 2.0 40.0 1.0 NE2 A:HIS497 2.1 37.6 1.0 C2 A:1B2802 2.2 60.9 1.0 SG A:CYS446 2.3 37.9 1.0 N7 A:1B2802 2.6 62.3 1.0 C3 A:1B2802 2.8 60.4 1.0 CE1 A:HIS623 2.9 40.3 1.0 CD2 A:HIS497 3.0 36.9 1.0 CG A:HIS623 3.1 39.7 1.0 CE1 A:HIS497 3.2 36.5 1.0 C1 A:1B2802 3.2 59.1 1.0 CB A:CYS446 3.3 37.0 1.0 CB A:HIS623 3.6 39.0 1.0 O A:HOH973 3.9 35.4 1.0 NE2 A:HIS623 4.1 39.9 1.0 OH A:TYR573 4.2 46.1 1.0 CD2 A:HIS623 4.2 39.9 1.0 CA A:CYS446 4.2 36.1 1.0 CG A:HIS497 4.2 35.9 1.0 ND1 A:HIS497 4.3 35.6 1.0 C4 A:1B2802 4.3 60.8 1.0 N A:CYS446 4.3 35.0 1.0 OD1 A:ASP495 4.4 35.0 1.0 OD2 A:ASP495 4.5 34.9 1.0 CA A:HIS623 4.6 37.8 1.0 O8 A:1B2802 4.7 60.7 1.0 CZ A:TYR573 4.8 48.0 1.0 OE1 A:GLN595 4.8 47.4 1.0 SD A:MET444 4.8 42.6 1.0 CG A:ASP495 4.9 34.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human 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 Human Threonyl-Trna Synthetase Bound to A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn801 b:40.7 occ:1.00 N7 B:1B2802 1.7 50.3 1.0 ND1 B:HIS623 1.9 34.1 1.0 NE2 B:HIS497 2.0 33.0 1.0 SG B:CYS446 2.4 34.2 1.0 O6 B:1B2802 2.6 48.3 1.0 CE1 B:HIS623 2.7 35.2 1.0 C3 B:1B2802 2.9 47.7 1.0 CD2 B:HIS497 3.0 32.2 1.0 CE1 B:HIS497 3.0 31.7 1.0 CG B:HIS623 3.0 33.2 1.0 C2 B:1B2802 3.3 46.8 1.0 CB B:CYS446 3.4 33.4 1.0 CB B:HIS623 3.6 32.2 1.0 O B:HOH973 3.8 32.7 1.0 NE2 B:HIS623 3.9 33.9 1.0 CD2 B:HIS623 4.1 33.6 1.0 ND1 B:HIS497 4.1 31.8 1.0 CG B:HIS497 4.1 32.5 1.0 C4 B:1B2802 4.1 49.2 1.0 OH B:TYR573 4.2 42.6 1.0 CA B:CYS446 4.2 33.0 1.0 N B:CYS446 4.3 32.9 1.0 O8 B:1B2802 4.5 51.4 1.0 OD1 B:ASP495 4.5 30.4 1.0 OD2 B:ASP495 4.6 31.5 1.0 CA B:HIS623 4.6 31.2 1.0 C1 B:1B2802 4.6 46.4 1.0 NE2 B:GLN595 4.7 35.8 1.0 CZ B:TYR573 4.8 42.9 1.0 SD B:MET444 4.9 35.6 1.0 CG B:ASP495 5.0 30.3 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