Zinc in PDB 3l0t: Crystal Structure of Catalytic Domain of Tace with Hydantoin Inhibitor

All present enzymatic activity of Crystal Structure of Catalytic Domain of Tace with Hydantoin Inhibitor:
3.4.24.86;

The structure of Crystal Structure of Catalytic Domain of Tace with Hydantoin Inhibitor, PDB code: 3l0t was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.11 / 1.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.198, 75.512, 102.724, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 23.9

The binding sites of Zinc atom in the Crystal Structure of Catalytic Domain of Tace with Hydantoin Inhibitor (pdb code 3l0t). 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 Hydantoin Inhibitor, PDB code: 3l0t:
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 Hydantoin 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 Hydantoin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1 b:23.0 occ:1.00 NE2 A:HIS405 2.0 20.1 1.0 NE2 A:HIS415 2.0 27.2 1.0 NE2 A:HIS409 2.1 20.2 1.0 O A:INN485 2.2 33.4 1.0 O4 A:INN485 2.4 23.2 1.0 O A:HOH492 2.4 36.6 1.0 C A:INN485 2.9 30.4 1.0 CD2 A:HIS405 2.9 20.4 1.0 CD2 A:HIS415 3.0 26.8 1.0 CE1 A:HIS415 3.0 27.6 1.0 CE1 A:HIS405 3.1 19.4 1.0 CD2 A:HIS409 3.1 20.0 1.0 CE1 A:HIS409 3.1 20.1 1.0 N A:INN485 3.1 27.9 1.0 O A:HOH491 4.0 27.9 1.0 CG A:HIS405 4.1 18.9 1.0 CG A:HIS415 4.2 25.4 1.0 ND1 A:HIS415 4.2 27.6 1.0 ND1 A:HIS405 4.2 20.3 1.0 C0 A:INN485 4.2 32.1 1.0 CG A:HIS409 4.2 18.6 1.0 ND1 A:HIS409 4.3 20.2 1.0 O A:HOH167 4.3 28.2 1.0 O A:HOH493 4.4 43.1 1.0 CA A:INN485 4.6 30.8 1.0 CB A:INN485 4.7 26.4 1.0 CE A:MET435 4.8 18.1 1.0 OE1 A:GLU406 4.9 24.5 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Catalytic Domain of Tace with Hydantoin 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 Hydantoin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:24.1 occ:1.00 N7 B:Z94485 1.9 18.3 0.5 NE2 B:HIS415 2.0 21.7 1.0 NE2 B:HIS405 2.1 20.8 1.0 NE2 B:HIS409 2.2 23.2 1.0 C9 B:Z94485 2.6 20.3 0.5 O12 B:Z94485 2.7 17.6 0.5 CE1 B:HIS415 3.0 21.6 1.0 CD2 B:HIS415 3.0 21.2 1.0 CD2 B:HIS405 3.0 20.8 1.0 CD2 B:HIS409 3.1 23.9 1.0 C3 B:Z94485 3.1 21.4 0.5 CE1 B:HIS405 3.1 21.0 1.0 CE1 B:HIS409 3.2 22.7 1.0 O8 B:Z94485 3.7 23.0 0.5 N4 B:Z94485 3.9 21.8 0.5 CG B:HIS415 4.1 20.6 1.0 ND1 B:HIS415 4.1 22.0 1.0 O B:HOH529 4.1 34.4 1.0 C1 B:Z94485 4.2 23.6 0.5 CG B:HIS405 4.2 19.4 1.0 C5 B:Z94485 4.2 20.6 0.5 ND1 B:HIS405 4.3 21.3 1.0 CG B:HIS409 4.3 22.6 1.0 ND1 B:HIS409 4.3 23.5 1.0 O B:HOH531 4.3 48.0 1.0 C10 B:Z94485 4.4 18.7 0.5 C2 B:Z94485 4.5 21.0 0.5 CE B:MET435 4.7 19.0 1.0 C13 B:Z94485 4.9 17.3 0.5 C6 B:Z94485 5.0 17.1 0.5

W.Yu, Z.Guo, P.Orth, V.Madison, L.Chen, C.Dai, R.J.Feltz, V.M.Girijavallabhan, S.H.Kim, J.A.Kozlowski, B.J.Lavey, D.Li, D.Lundell, X.Niu, J.J.Piwinski, J.Popovici-Muller, R.Rizvi, K.E.Rosner, B.B.Shankar, N.Y.Shih, M.A.Siddiqui, J.Sun, L.Tong, S.Umland, M.K.Wong, D.Y.Yang, G.Zhou. Discovery and Sar of Hydantoin Tace Inhibitors. Bioorg.Med.Chem.Lett. V. 20 1877 2010.
ISSN: ISSN 0960-894X
PubMed: 20172725
DOI: 10.1016/J.BMCL.2010.01.148