Zinc in PDB 2a8h: Crystal Structure of Catalytic Domain of Tace with Thiomorpholine Sulfonamide Hydroxamate Inhibitor

All present enzymatic activity of Crystal Structure of Catalytic Domain of Tace with Thiomorpholine Sulfonamide Hydroxamate Inhibitor:
3.4.24.86;

The structure of Crystal Structure of Catalytic Domain of Tace with Thiomorpholine Sulfonamide Hydroxamate Inhibitor, PDB code: 2a8h was solved by J.I.Levin, J.M.Chen, L.M.Laakso, M.Du, J.Schmid, W.Xu, T.Cummons, J.Xu, G.Jin, D.Barone, J.S.Skotnicki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.367, 59.209, 198.011, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 28.1

The binding sites of Zinc atom in the Crystal Structure of Catalytic Domain of Tace with Thiomorpholine Sulfonamide Hydroxamate Inhibitor (pdb code 2a8h). 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 Catalytic Domain of Tace with Thiomorpholine Sulfonamide Hydroxamate Inhibitor, PDB code: 2a8h:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Catalytic Domain of Tace with Thiomorpholine Sulfonamide Hydroxamate 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 Catalytic Domain of Tace with Thiomorpholine Sulfonamide Hydroxamate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn486 b:18.9 occ:1.00 NE2 A:HIS415 1.9 16.4 1.0 O5 A:4NH158 2.0 24.0 1.0 NE2 A:HIS405 2.1 13.6 1.0 O4 A:4NH158 2.1 24.2 1.0 NE2 A:HIS409 2.2 10.2 1.0 C16 A:4NH158 2.6 27.1 1.0 N3 A:4NH158 2.6 25.1 1.0 CE1 A:HIS415 2.7 15.4 1.0 CD2 A:HIS405 3.0 16.0 1.0 CD2 A:HIS415 3.0 15.8 1.0 CD2 A:HIS409 3.0 9.6 1.0 CE1 A:HIS405 3.2 13.5 1.0 CE1 A:HIS409 3.2 11.5 1.0 O A:HOH120 3.9 14.8 1.0 ND1 A:HIS415 3.9 17.3 1.0 C3 A:4NH158 4.0 29.4 1.0 CG A:HIS415 4.0 17.9 1.0 CG A:HIS405 4.2 16.0 1.0 ND1 A:HIS405 4.2 14.9 1.0 CG A:HIS409 4.2 11.5 1.0 ND1 A:HIS409 4.3 12.7 1.0 OE2 A:GLU406 4.4 16.9 1.0 N1 A:4NH158 4.4 32.3 1.0 C4 A:4NH158 4.5 32.6 1.0 OE1 A:GLU406 4.6 14.0 1.0 CE A:MET435 4.8 17.1 1.0 CD A:GLU406 4.9 13.3 1.0 C2 A:4NH158 5.0 30.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Catalytic Domain of Tace with Thiomorpholine Sulfonamide Hydroxamate 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 Catalytic Domain of Tace with Thiomorpholine Sulfonamide Hydroxamate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn486 b:27.9 occ:1.00 O5 B:4NH159 1.8 29.2 1.0 NE2 B:HIS409 2.0 19.1 1.0 O4 B:4NH159 2.1 29.7 1.0 NE2 B:HIS415 2.1 32.0 1.0 NE2 B:HIS405 2.3 20.6 1.0 N3 B:4NH159 2.5 29.3 1.0 C16 B:4NH159 2.6 32.3 1.0 CE1 B:HIS409 2.9 23.0 1.0 CD2 B:HIS409 3.0 21.9 1.0 CE1 B:HIS415 3.0 31.8 1.0 CD2 B:HIS405 3.1 18.6 1.0 CD2 B:HIS415 3.2 31.4 1.0 CE1 B:HIS405 3.4 20.3 1.0 O B:HOH116 4.0 34.3 1.0 C3 B:4NH159 4.0 36.1 1.0 ND1 B:HIS409 4.0 23.1 1.0 CG B:HIS409 4.1 22.5 1.0 ND1 B:HIS415 4.1 32.3 1.0 CG B:HIS415 4.2 32.3 1.0 CG B:HIS405 4.3 21.6 1.0 ND1 B:HIS405 4.4 22.8 1.0 OE2 B:GLU406 4.5 20.5 1.0 N1 B:4NH159 4.5 38.4 1.0 C4 B:4NH159 4.6 39.4 1.0 OE1 B:GLU406 4.6 21.9 1.0 CE B:MET435 4.6 27.0 1.0 O B:HOH117 4.8 56.7 1.0 CD B:GLU406 4.9 21.6 1.0 C2 B:4NH159 5.0 38.3 1.0

J.I.Levin, J.M.Chen, L.M.Laakso, M.Du, J.Schmid, W.Xu, T.Cummons, J.Xu, G.Jin, D.Barone, J.S.Skotnicki. Acetylenic Tace Inhibitors. Part 3: Thiomorpholine Sulfonamide Hydroxamates. Bioorg.Med.Chem.Lett. V. 16 1605 2006.
ISSN: ISSN 0960-894X
PubMed: 16426848
DOI: 10.1016/J.BMCL.2005.12.020