Zinc in PDB 7pwy: Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025

All present enzymatic activity of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025:
4.1.1.45;

The structure of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025, PDB code: 7pwy was solved by M.Cianci, N.Giacche, A.Carotti, P.Liscio, A.Amici, L.Cialabrini, F.Defranco, R.Pellicciari, N.Raffaelli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.33 / 2.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	153.41, 92.579, 103.97, 90, 90, 90
R / Rfree (%)	21.1 / 25.2

The structure of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 also contains other interesting chemical elements:

Potassium

(K)

6 atoms

The binding sites of Zinc atom in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 (pdb code 7pwy). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025, PDB code: 7pwy:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:43.1 occ:1.00 O A:HOH506 2.1 52.9 1.0 OD1 A:ASP291 2.1 47.9 1.0 NE2 A:HIS8 2.1 36.6 1.0 NE2 A:HIS174 2.1 45.7 1.0 NE2 A:HIS6 2.1 36.1 1.0 O16 A:8EK402 2.2 50.9 1.0 CG A:ASP291 3.0 45.6 1.0 C15 A:8EK402 3.0 47.4 1.0 CE1 A:HIS6 3.0 36.6 1.0 CE1 A:HIS8 3.0 39.9 1.0 CD2 A:HIS174 3.0 41.9 1.0 CE1 A:HIS174 3.1 42.0 1.0 CD2 A:HIS8 3.2 41.7 1.0 OD2 A:ASP291 3.2 55.1 1.0 CD2 A:HIS6 3.2 33.9 1.0 O17 A:8EK402 3.7 50.0 1.0 C26 A:8EK402 3.8 59.9 1.0 ND1 A:HIS8 4.2 39.2 1.0 ND1 A:HIS6 4.2 32.1 1.0 ND1 A:HIS174 4.2 50.0 1.0 CG A:HIS174 4.2 42.5 1.0 CG A:HIS8 4.3 33.5 1.0 O A:HOH516 4.3 47.3 1.0 CG A:HIS6 4.3 36.4 1.0 CB A:ASP291 4.3 39.6 1.0 NE2 A:HIS224 4.4 44.1 1.0 CA A:ASP291 4.6 38.3 1.0 CE1 A:HIS224 4.8 44.6 1.0 CG A:PRO77 4.9 48.3 1.0

Zinc binding site 2 out of 4 in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:49.2 occ:1.00 OD1 B:ASP291 2.1 60.5 1.0 NE2 B:HIS6 2.1 50.5 1.0 NE2 B:HIS174 2.2 42.7 1.0 NE2 B:HIS8 2.3 52.7 1.0 O17 B:8EK402 2.4 68.3 0.8 CE1 B:HIS6 2.7 57.9 1.0 C15 B:8EK402 2.9 64.6 0.8 CD2 B:HIS174 3.0 43.0 1.0 CG B:ASP291 3.1 67.6 1.0 CE1 B:HIS8 3.2 56.0 1.0 CD2 B:HIS8 3.3 53.3 1.0 CE1 B:HIS174 3.3 43.4 1.0 CD2 B:HIS6 3.3 59.8 1.0 OD2 B:ASP291 3.4 79.3 1.0 O16 B:8EK402 3.6 86.0 0.8 C26 B:8EK402 3.7 66.1 0.8 ND1 B:HIS6 3.9 52.3 1.0 CG B:HIS6 4.2 55.4 1.0 CG B:HIS174 4.2 43.7 1.0 ND1 B:HIS8 4.3 56.1 1.0 ND1 B:HIS174 4.3 44.5 1.0 CB B:ASP291 4.4 54.6 1.0 CG B:HIS8 4.4 60.0 1.0 NE2 B:HIS224 4.5 49.5 1.0 CE1 B:HIS224 4.6 60.3 1.0 CA B:ASP291 4.7 53.9 1.0 CG B:PRO77 4.7 48.9 1.0 C13 B:8EK402 4.9 59.8 0.8 CD B:PRO77 5.0 46.8 1.0

Zinc binding site 3 out of 4 in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn401 b:66.9 occ:1.00 NE2 C:HIS6 2.1 59.9 1.0 NE2 C:HIS174 2.1 53.7 1.0 OD1 C:ASP291 2.2 74.9 1.0 NE2 C:HIS8 2.4 71.2 1.0 O C:HOH509 2.4 64.3 1.0 CE1 C:HIS6 2.8 61.9 1.0 CD2 C:HIS174 3.0 56.4 1.0 CE1 C:HIS174 3.1 55.5 1.0 CG C:ASP291 3.2 74.9 1.0 CD2 C:HIS6 3.2 73.9 1.0 CD2 C:HIS8 3.3 66.2 1.0 CE1 C:HIS8 3.3 73.3 1.0 OD2 C:ASP291 3.5 81.5 1.0 ND1 C:HIS6 4.0 67.6 1.0 CG C:HIS174 4.2 57.8 1.0 ND1 C:HIS174 4.2 57.9 1.0 CG C:HIS6 4.3 68.9 1.0 NE2 C:HIS224 4.3 83.3 1.0 ND1 C:HIS8 4.4 76.7 1.0 CG C:HIS8 4.4 73.2 1.0 O C:HOH519 4.5 77.5 1.0 CB C:ASP291 4.5 65.8 1.0 O C:HOH501 4.5 85.2 1.0 CE1 C:HIS224 4.7 86.5 1.0 CA C:ASP291 4.8 70.5 1.0 CG C:PRO77 5.0 84.0 1.0

Zinc binding site 4 out of 4 in the Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Structure of Human Dimeric Acmsd in Complex with the Inhibitor Tes- 1025 within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn401 b:63.0 occ:1.00 NE2 D:HIS174 2.1 67.8 1.0 NE2 D:HIS6 2.1 64.4 1.0 NE2 D:HIS8 2.2 71.6 1.0 OD1 D:ASP291 2.7 77.0 1.0 CE1 D:HIS6 2.8 66.5 1.0 CD2 D:HIS174 3.0 66.9 1.0 CG D:ASP291 3.0 77.4 1.0 O D:HOH514 3.0 79.9 1.0 CE1 D:HIS174 3.1 75.5 1.0 OD2 D:ASP291 3.1 89.2 1.0 CE1 D:HIS8 3.1 68.0 1.0 CD2 D:HIS8 3.1 74.2 1.0 CD2 D:HIS6 3.3 69.1 1.0 ND1 D:HIS6 4.0 62.9 1.0 CE1 D:HIS224 4.1 73.0 1.0 CB D:ASP291 4.1 76.9 1.0 NE2 D:HIS224 4.1 75.0 1.0 CG D:HIS174 4.1 67.0 1.0 ND1 D:HIS174 4.2 77.8 1.0 ND1 D:HIS8 4.2 71.6 1.0 CG D:HIS6 4.3 73.9 1.0 CG D:HIS8 4.3 69.0 1.0 CA D:ASP291 4.5 74.4 1.0 CG D:PRO77 4.7 72.8 1.0 CD2 D:PHE294 4.9 85.9 1.0 CD D:PRO77 4.9 70.2 1.0

M.Cianci, N.Giacche, L.Cialabrini, A.Carotti, P.Liscio, E.Rosatelli, F.De Franco, M.Gasparrini, J.Robertson, A.Amici, N.Raffaelli, R.Pellicciari. Structural Basis of Human Dimeric Alpha-Amino-Beta-Carboxymuconate-Epsilon-Semialdehyde Decarboxylase Inhibition with Tes-1025. Front Mol Biosci V. 9 34700 2022.
ISSN: ESSN 2296-889X
PubMed: 35463964
DOI: 10.3389/FMOLB.2022.834700