Zinc in PDB 3w0u: Human Glyoxalase I with An N-Hydroxypyridone Inhibitor

All present enzymatic activity of Human Glyoxalase I with An N-Hydroxypyridone Inhibitor:
4.4.1.5;

The structure of Human Glyoxalase I with An N-Hydroxypyridone Inhibitor, PDB code: 3w0u was solved by T.A.Fukami, M.Irie, T.Matsuura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.82 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	86.170, 67.380, 68.480, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 24.2

The binding sites of Zinc atom in the Human Glyoxalase I with An N-Hydroxypyridone Inhibitor (pdb code 3w0u). 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 An N-Hydroxypyridone Inhibitor, PDB code: 3w0u:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human Glyoxalase I with An N-Hydroxypyridone Inhibitor


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 An N-Hydroxypyridone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:20.5 occ:1.00 OE1 A:GLN33 2.0 14.8 1.0 OE1 A:GLU99 2.0 20.5 1.0 NE2 B:HIS126 2.1 11.9 1.0 O22 B:HPW301 2.2 28.2 1.0 O25 B:HPW301 2.3 21.4 1.0 OE1 B:GLU172 2.4 20.6 1.0 CD A:GLU99 2.8 19.6 1.0 OE2 A:GLU99 2.8 21.3 1.0 CD A:GLN33 3.0 14.4 1.0 N21 B:HPW301 3.1 23.7 1.0 CE1 B:HIS126 3.1 12.0 1.0 C24 B:HPW301 3.1 23.0 1.0 CD2 B:HIS126 3.2 12.0 1.0 CD B:GLU172 3.3 18.7 1.0 NE2 A:GLN33 3.4 14.3 1.0 OE2 B:GLU172 3.6 20.9 1.0 ND1 B:HIS126 4.2 11.7 1.0 CG A:GLU99 4.2 18.2 1.0 CG A:GLN33 4.3 13.2 1.0 CG B:HIS126 4.3 11.5 1.0 C19 B:HPW301 4.4 24.7 1.0 C26 B:HPW301 4.4 22.6 1.0 CG B:GLU172 4.5 17.0 1.0 CB B:GLU172 4.6 14.6 1.0 CB A:MET35 4.6 12.6 1.0 CB A:GLU99 4.7 15.9 1.0 C17 B:HPW301 4.8 26.9 1.0 O B:HOH463 4.8 21.3 1.0 C18 B:HPW301 4.9 26.6 1.0 CG A:MET35 4.9 13.3 1.0

Zinc binding site 2 out of 2 in the Human Glyoxalase I with An N-Hydroxypyridone Inhibitor


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 An N-Hydroxypyridone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn202 b:16.8 occ:1.00 OE1 B:GLU99 2.0 17.5 1.0 OE1 B:GLN33 2.1 13.2 1.0 O22 A:HPW203 2.2 24.2 1.0 NE2 A:HIS126 2.2 10.8 1.0 OE1 A:GLU172 2.2 18.1 1.0 O25 A:HPW203 2.3 20.0 1.0 CD B:GLU99 2.8 17.0 1.0 OE2 B:GLU99 2.9 17.8 1.0 CD B:GLN33 3.0 12.6 1.0 N21 A:HPW203 3.1 20.3 1.0 C24 A:HPW203 3.1 20.2 1.0 CD A:GLU172 3.1 18.1 1.0 CD2 A:HIS126 3.2 10.6 1.0 CE1 A:HIS126 3.2 10.9 1.0 NE2 B:GLN33 3.4 12.7 1.0 OE2 A:GLU172 3.4 19.4 1.0 CG B:GLU99 4.3 14.7 1.0 ND1 A:HIS126 4.3 10.1 1.0 CG B:GLN33 4.3 11.8 1.0 CG A:HIS126 4.3 10.4 1.0 CG A:GLU172 4.4 15.5 1.0 C19 A:HPW203 4.4 21.4 1.0 C26 A:HPW203 4.5 19.8 1.0 O B:HOH409 4.6 18.1 1.0 CB A:GLU172 4.6 13.1 1.0 CB B:MET35 4.7 10.4 1.0 C17 A:HPW203 4.8 24.4 1.0 CB B:GLU99 4.8 12.7 1.0 CG B:MET35 4.9 11.5 1.0 C18 A:HPW203 4.9 22.9 1.0

H.Koyano, T.Aoki, S.Yamamoto, T.Kobayashi, T.Miura, K.Ohara, T.A.Fukami, M.Irie, H.Sakamoto. N-Hydroxypyridone-Based Glyoxalase I Inhibitors Mimicking Binding Interactions of the Substrate To Be Published.