Zinc in PDB 3l0v: Crystal Structure of Catalytic Domain of Tace with the First Hydantoin Inhibitor Occupying the S1' Pocket

All present enzymatic activity of Crystal Structure of Catalytic Domain of Tace with the First Hydantoin Inhibitor Occupying the S1' Pocket:
3.4.24.86;

The structure of Crystal Structure of Catalytic Domain of Tace with the First Hydantoin Inhibitor Occupying the S1' Pocket, PDB code: 3l0v was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.89 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.038, 76.836, 103.798, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 20.8

The binding sites of Zinc atom in the Crystal Structure of Catalytic Domain of Tace with the First Hydantoin Inhibitor Occupying the S1' Pocket (pdb code 3l0v). 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 the First Hydantoin Inhibitor Occupying the S1' Pocket, PDB code: 3l0v:
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 the First Hydantoin Inhibitor Occupying the S1' Pocket


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 the First Hydantoin Inhibitor Occupying the S1' Pocket within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1 b:27.4 occ:1.00 N4 A:724485 1.9 28.6 1.0 NE2 A:HIS409 2.1 25.7 1.0 NE2 A:HIS415 2.1 28.0 1.0 NE2 A:HIS405 2.1 23.5 1.0 C8 A:724485 2.7 27.7 1.0 O9 A:724485 2.8 24.5 1.0 CE1 A:HIS405 3.0 23.3 1.0 CD2 A:HIS415 3.0 28.0 1.0 CD2 A:HIS409 3.0 25.2 1.0 CE1 A:HIS415 3.1 28.4 1.0 CE1 A:HIS409 3.1 25.5 1.0 CD2 A:HIS405 3.1 24.2 1.0 C5 A:724485 3.1 33.9 1.0 O10 A:724485 3.6 34.8 1.0 N7 A:724485 4.0 32.0 1.0 CG A:HIS415 4.2 28.3 1.0 ND1 A:HIS405 4.2 23.5 1.0 CG A:HIS409 4.2 23.8 1.0 ND1 A:HIS415 4.2 29.5 1.0 CG A:HIS405 4.2 22.3 1.0 ND1 A:HIS409 4.2 26.0 1.0 N2 A:724485 4.2 34.2 1.0 O A:HOH495 4.3 27.9 1.0 C6 A:724485 4.3 34.6 1.0 C14 A:724485 4.4 34.3 1.0 C15 A:724485 4.6 31.8 1.0 CE A:MET435 4.7 20.7 1.0 N1 A:724485 4.8 33.4 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Catalytic Domain of Tace with the First Hydantoin Inhibitor Occupying the S1' Pocket


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 the First Hydantoin Inhibitor Occupying the S1' Pocket within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:22.2 occ:1.00 N4 B:724485 1.9 18.3 1.0 NE2 B:HIS415 2.0 20.8 1.0 NE2 B:HIS405 2.0 19.8 1.0 NE2 B:HIS409 2.1 21.6 1.0 C8 B:724485 2.8 19.9 1.0 O9 B:724485 2.9 18.3 1.0 CD2 B:HIS415 3.0 20.9 1.0 CD2 B:HIS405 3.0 20.1 1.0 CE1 B:HIS409 3.1 21.3 1.0 CE1 B:HIS405 3.1 19.2 1.0 C5 B:724485 3.1 19.7 1.0 CE1 B:HIS415 3.1 20.9 1.0 CD2 B:HIS409 3.1 21.2 1.0 O10 B:724485 3.5 21.1 1.0 N7 B:724485 4.0 22.4 1.0 CG B:HIS415 4.1 20.8 1.0 CG B:HIS405 4.2 19.4 1.0 ND1 B:HIS405 4.2 20.0 1.0 N2 B:724485 4.2 22.3 1.0 ND1 B:HIS415 4.2 21.7 1.0 ND1 B:HIS409 4.2 22.2 1.0 CG B:HIS409 4.2 21.3 1.0 O B:HOH548 4.3 24.1 1.0 C6 B:724485 4.3 22.5 1.0 O B:HOH489 4.3 47.5 1.0 C14 B:724485 4.3 20.2 1.0 C15 B:724485 4.5 19.5 1.0 O B:HOH490 4.6 53.5 1.0 N1 B:724485 4.8 21.2 1.0 CE B:MET435 4.8 18.0 1.0

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