Zinc in PDB 3ewj: Crystal Structure of Catalytic Domain of Tace with Carboxylate Inhibitor

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

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

Resolution Low / High (Å)	36.86 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.398, 76.176, 103.565, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 21

The binding sites of Zinc atom in the Crystal Structure of Catalytic Domain of Tace with Carboxylate Inhibitor (pdb code 3ewj). 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 Carboxylate Inhibitor, PDB code: 3ewj:
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 Carboxylate 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 Carboxylate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1 b:21.0 occ:1.00 O A:INN4 2.0 25.5 1.0 NE2 A:HIS409 2.1 17.0 1.0 NE2 A:HIS405 2.1 17.0 1.0 NE2 A:HIS415 2.1 20.6 1.0 O4 A:INN4 2.2 21.4 1.0 O A:HOH505 2.6 32.3 1.0 C A:INN4 2.8 27.3 1.0 N A:INN4 2.9 25.1 1.0 CD2 A:HIS409 3.0 17.0 1.0 CD2 A:HIS405 3.0 17.2 1.0 CD2 A:HIS415 3.1 21.0 1.0 CE1 A:HIS405 3.1 16.7 1.0 CE1 A:HIS409 3.1 16.6 1.0 CE1 A:HIS415 3.1 20.1 1.0 O A:HOH20 4.0 21.3 1.0 ND1 A:HIS405 4.2 17.0 1.0 ND1 A:HIS409 4.2 16.9 1.0 CG A:HIS409 4.2 15.0 1.0 CG A:HIS405 4.2 15.9 1.0 CG A:HIS415 4.2 20.0 1.0 ND1 A:HIS415 4.2 20.6 1.0 C0 A:INN4 4.3 28.4 1.0 O A:HOH556 4.3 34.8 1.0 O A:HOH550 4.4 39.9 1.0 CE A:MET435 4.7 13.4 1.0 CA A:INN4 4.7 32.1 1.0 OE1 A:GLU406 4.7 15.3 1.0 CB A:INN4 4.8 28.6 1.0 OE2 A:GLU406 4.9 14.5 1.0 O A:HOH563 5.0 42.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Catalytic Domain of Tace with Carboxylate 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 Carboxylate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:16.0 occ:1.00 O1 B:6421 1.9 20.0 1.0 NE2 B:HIS415 2.1 14.7 1.0 NE2 B:HIS409 2.1 14.6 1.0 NE2 B:HIS405 2.1 14.8 1.0 O2 B:6421 2.5 21.7 1.0 C4 B:6421 2.6 24.7 1.0 O B:HOH151 2.8 40.5 1.0 CD2 B:HIS415 3.0 14.9 1.0 CD2 B:HIS405 3.0 14.8 1.0 CD2 B:HIS409 3.0 14.1 1.0 CE1 B:HIS415 3.1 14.7 1.0 CE1 B:HIS409 3.1 14.5 1.0 CE1 B:HIS405 3.1 14.3 1.0 C1 B:6421 4.0 26.4 1.0 O B:HOH157 4.1 19.3 1.0 CG B:HIS415 4.1 14.2 1.0 ND1 B:HIS415 4.2 15.3 1.0 CG B:HIS405 4.2 14.0 1.0 CG B:HIS409 4.2 14.9 1.0 ND1 B:HIS409 4.2 15.2 1.0 ND1 B:HIS405 4.2 14.9 1.0 C7 B:6421 4.3 30.5 1.0 O B:HOH615 4.3 35.4 1.0 O B:HOH503 4.4 35.6 1.0 C2 B:6421 4.6 28.8 1.0 O B:HOH137 4.7 27.8 1.0 CE B:MET435 4.7 12.9 1.0 O B:HOH579 4.8 34.4 1.0 C3 B:6421 4.8 29.1 1.0 OE1 B:GLU406 4.9 14.8 1.0 OE2 B:GLU406 4.9 14.5 1.0

Z.Guo, P.Orth, S.C.Wong, B.J.Lavey, N.Y.Shih, X.Niu, D.J.Lundell, V.Madison, J.A.Kozlowski. Discovery of Novel Spirocyclopropyl Hydroxamate and Carboxylate Compounds As Tace Inhibitors. Bioorg.Med.Chem.Lett. V. 19 54 2009.
ISSN: ISSN 0960-894X
PubMed: 19054672
DOI: 10.1016/J.BMCL.2008.11.034