Zinc in PDB 3le9: Crystal Structure of the Catalytic Domain of Tace with Indazolinone- Phenyl-Hydantoin Inhibitor

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

The structure of Crystal Structure of the Catalytic Domain of Tace with Indazolinone- Phenyl-Hydantoin Inhibitor, PDB code: 3le9 was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.74 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.419, 75.490, 102.917, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 23

The binding sites of Zinc atom in the Crystal Structure of the Catalytic Domain of Tace with Indazolinone- Phenyl-Hydantoin Inhibitor (pdb code 3le9). 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 the Catalytic Domain of Tace with Indazolinone- Phenyl-Hydantoin Inhibitor, PDB code: 3le9:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of the Catalytic Domain of Tace with Indazolinone- Phenyl-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 the Catalytic Domain of Tace with Indazolinone- Phenyl-Hydantoin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1 b:26.2 occ:1.00 N4 A:727485 1.9 32.2 1.0 NE2 A:HIS415 2.1 27.2 1.0 NE2 A:HIS405 2.1 22.5 1.0 NE2 A:HIS409 2.1 22.1 1.0 O A:HOH573 2.5 35.6 1.0 C8 A:727485 2.6 32.8 1.0 O9 A:727485 2.6 25.9 1.0 CD2 A:HIS405 3.0 22.8 1.0 CD2 A:HIS409 3.0 22.2 1.0 CD2 A:HIS415 3.0 27.0 1.0 CE1 A:HIS415 3.1 27.1 1.0 CE1 A:HIS405 3.1 22.3 1.0 CE1 A:HIS409 3.2 21.9 1.0 C5 A:727485 3.2 43.7 1.0 O10 A:727485 3.8 48.1 1.0 N7 A:727485 3.8 40.1 1.0 O A:HOH490 4.0 31.5 1.0 CG A:HIS405 4.2 21.9 1.0 CG A:HIS415 4.2 26.0 1.0 CG A:HIS409 4.2 21.2 1.0 ND1 A:HIS415 4.2 27.0 1.0 ND1 A:HIS405 4.2 22.9 1.0 ND1 A:HIS409 4.3 22.2 1.0 C6 A:727485 4.3 44.9 1.0 N2 A:727485 4.4 43.0 1.0 C14 A:727485 4.6 42.2 1.0 O A:HOH574 4.6 54.7 1.0 C15 A:727485 4.8 39.0 1.0 CE A:MET435 4.8 21.1 1.0 N1 A:727485 4.9 45.4 1.0 OE1 A:GLU406 4.9 25.5 1.0 OE2 A:GLU406 5.0 21.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of the Catalytic Domain of Tace with Indazolinone- Phenyl-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 the Catalytic Domain of Tace with Indazolinone- Phenyl-Hydantoin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:25.8 occ:1.00 N4 B:727485 2.0 35.5 1.0 NE2 B:HIS415 2.0 22.2 1.0 NE2 B:HIS405 2.1 23.5 1.0 NE2 B:HIS409 2.1 22.9 1.0 C8 B:727485 2.7 36.8 1.0 O9 B:727485 2.8 33.6 1.0 CD2 B:HIS415 3.0 22.3 1.0 CE1 B:HIS415 3.0 22.3 1.0 CD2 B:HIS405 3.0 23.7 1.0 CD2 B:HIS409 3.1 24.1 1.0 CE1 B:HIS405 3.1 23.1 1.0 C5 B:727485 3.2 35.3 1.0 CE1 B:HIS409 3.2 22.7 1.0 O10 B:727485 3.6 33.1 1.0 N7 B:727485 4.0 36.7 1.0 CG B:HIS415 4.1 22.4 1.0 ND1 B:HIS415 4.1 23.1 1.0 N2 B:727485 4.2 35.8 1.0 O B:HOH512 4.2 31.1 1.0 O B:HOH490 4.2 53.9 1.0 CG B:HIS405 4.2 22.0 1.0 CG B:HIS409 4.2 22.4 1.0 ND1 B:HIS405 4.3 23.5 1.0 ND1 B:HIS409 4.3 23.0 1.0 C14 B:727485 4.3 33.8 1.0 C6 B:727485 4.4 37.5 1.0 C15 B:727485 4.5 31.2 1.0 CE B:MET435 4.7 20.4 1.0 N1 B:727485 4.8 35.5 1.0

W.Yu, L.Tong, S.H.Kim, M.K.Wong, L.Chen, D.Y.Yang, B.B.Shankar, B.J.Lavey, G.Zhou, A.Kosinski, R.Rizvi, D.Li, R.J.Feltz, J.J.Piwinski, K.E.Rosner, N.Y.Shih, M.A.Siddiqui, Z.Guo, P.Orth, H.Shah, J.Sun, S.Umland, D.J.Lundell, X.Niu, J.A.Kozlowski. Biaryl Substituted Hydantoin Compounds As Tace Inhibitors. Bioorg.Med.Chem.Lett. V. 20 5286 2010.
ISSN: ISSN 0960-894X
PubMed: 20663669
DOI: 10.1016/J.BMCL.2010.06.134