Zinc in PDB 7wt0: Human Glyoxalase I (with C-Ter His Tag) in Complex with TLSC702

All present enzymatic activity of Human Glyoxalase I (with C-Ter His Tag) in Complex with TLSC702:
4.4.1.5;

The structure of Human Glyoxalase I (with C-Ter His Tag) in Complex with TLSC702, PDB code: 7wt0 was solved by M.Usami, H.Yokoyama, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.79 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.689, 81.971, 46.927, 90, 93.85, 90
R / Rfree (%)	18.6 / 22.2

The binding sites of Zinc atom in the Human Glyoxalase I (with C-Ter His Tag) in Complex with TLSC702 (pdb code 7wt0). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human Glyoxalase I (with C-Ter His Tag) in Complex with TLSC702, PDB code: 7wt0:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human Glyoxalase I (with C-Ter His Tag) in Complex with TLSC702


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Glyoxalase I (with C-Ter His Tag) in Complex with TLSC702 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:56.1 occ:1.00 OE1 A:GLU172 2.1 29.4 1.0 O2 A:5ZO202 2.1 32.8 1.0 OE1 B:GLN33 2.2 26.9 1.0 NE2 A:HIS126 2.3 30.4 1.0 OE1 B:GLU99 2.3 36.3 1.0 O A:HOH302 2.4 26.9 1.0 CD A:GLU172 3.0 28.2 1.0 C11 A:5ZO202 3.1 36.5 1.0 CD B:GLN33 3.2 28.0 1.0 CD B:GLU99 3.2 33.9 1.0 CD2 A:HIS126 3.2 31.5 1.0 OE2 A:GLU172 3.3 29.0 1.0 CE1 A:HIS126 3.3 33.6 1.0 OE2 B:GLU99 3.4 37.0 1.0 NE2 B:GLN33 3.5 25.0 1.0 C10 A:5ZO202 3.6 35.5 1.0 O3 A:5ZO202 4.3 37.9 1.0 CG A:GLU172 4.3 28.1 1.0 CG A:HIS126 4.4 31.5 1.0 ND1 A:HIS126 4.4 29.8 1.0 CB A:GLU172 4.4 27.3 1.0 N1 A:5ZO202 4.5 38.6 1.0 CG B:GLN33 4.5 28.1 1.0 CG B:GLU99 4.6 33.9 1.0 CB B:MET35 4.8 29.7 1.0 CZ A:PHE162 4.8 34.0 1.0 CG B:MET35 4.9 28.8 1.0 C9 A:5ZO202 4.9 39.1 1.0

Zinc binding site 2 out of 2 in the Human Glyoxalase I (with C-Ter His Tag) in Complex with TLSC702


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Glyoxalase I (with C-Ter His Tag) in Complex with TLSC702 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn201 b:56.9 occ:1.00 OE1 A:GLN33 2.2 25.8 1.0 OE1 B:GLU172 2.2 34.2 1.0 O2 B:5ZO202 2.2 35.2 1.0 NE2 B:HIS126 2.2 24.4 1.0 OE1 A:GLU99 2.2 34.1 1.0 O B:HOH303 2.4 32.5 1.0 CD B:GLU172 3.1 34.8 1.0 CD A:GLU99 3.1 33.0 1.0 CD A:GLN33 3.1 26.8 1.0 CD2 B:HIS126 3.2 25.7 1.0 CE1 B:HIS126 3.2 27.2 1.0 OE2 A:GLU99 3.2 38.5 1.0 C11 B:5ZO202 3.2 39.4 1.0 OE2 B:GLU172 3.4 36.5 1.0 NE2 A:GLN33 3.5 25.2 1.0 C10 B:5ZO202 3.6 39.7 1.0 ND1 B:HIS126 4.3 28.3 1.0 CG B:HIS126 4.3 28.4 1.0 CG B:GLU172 4.4 31.7 1.0 O3 B:5ZO202 4.4 36.5 1.0 CB B:GLU172 4.5 31.7 1.0 CG A:GLU99 4.5 32.7 1.0 CG A:GLN33 4.5 26.7 1.0 N1 B:5ZO202 4.6 44.2 1.0 CB A:MET35 4.6 27.1 1.0 CG A:MET35 4.8 30.1 1.0 CZ B:PHE162 4.8 39.0 1.0 CB A:GLU99 4.9 31.8 1.0 C9 B:5ZO202 5.0 45.0 1.0

M.Usami, K.Ando, A.Shibuya, R.Takasawa, H.Yokoyama. Crystal Structures of Human Glyoxalase I and Its Complex with TLSC702 Reveal Inhibitor Binding Mode and Substrate Preference. Febs Lett. V. 596 1458 2022.
ISSN: ISSN 0014-5793
PubMed: 35363883
DOI: 10.1002/1873-3468.14344