Zinc in PDB 3kmc: Crystal Structure of Catalytic Domain of Tace with Tartrate-Based Inhibitor

All present enzymatic activity of Crystal Structure of Catalytic Domain of Tace with Tartrate-Based Inhibitor:
3.4.24.86;

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

Resolution Low / High (Å)	37.16 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.313, 76.103, 103.768, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 25.9

The binding sites of Zinc atom in the Crystal Structure of Catalytic Domain of Tace with Tartrate-Based Inhibitor (pdb code 3kmc). 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 Tartrate-Based Inhibitor, PDB code: 3kmc:
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 Tartrate-Based 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 Tartrate-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1 b:24.2 occ:1.00 NE2 A:HIS415 2.0 23.2 1.0 NE2 A:HIS405 2.1 21.9 1.0 NE2 A:HIS409 2.1 21.8 1.0 O4 A:INN485 2.1 24.3 1.0 O A:INN485 2.2 25.4 1.0 O A:HOH493 2.2 30.9 1.0 C A:INN485 2.8 25.9 1.0 CE1 A:HIS415 2.9 23.4 1.0 CD2 A:HIS405 3.0 22.4 1.0 CD2 A:HIS409 3.0 22.2 1.0 N A:INN485 3.0 26.8 1.0 CD2 A:HIS415 3.0 23.5 1.0 CE1 A:HIS405 3.1 21.5 1.0 CE1 A:HIS409 3.2 22.1 1.0 O A:HOH490 3.9 24.6 1.0 ND1 A:HIS415 4.1 24.5 1.0 CG A:HIS415 4.1 23.1 1.0 CG A:HIS405 4.2 21.2 1.0 CG A:HIS409 4.2 21.1 1.0 C0 A:INN485 4.2 27.3 1.0 ND1 A:HIS405 4.2 22.4 1.0 ND1 A:HIS409 4.3 22.2 1.0 O A:HOH167 4.4 20.9 1.0 OE1 A:GLU406 4.5 21.8 1.0 O A:HOH495 4.6 40.0 1.0 CA A:INN485 4.6 32.9 1.0 OE2 A:GLU406 4.6 21.2 1.0 CB A:INN485 4.7 29.9 1.0 CE A:MET435 4.8 18.9 1.0 CD A:GLU406 5.0 19.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Catalytic Domain of Tace with Tartrate-Based 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 Tartrate-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:24.0 occ:1.00 NE2 B:HIS415 2.1 24.9 1.0 O21 B:403485 2.1 29.3 1.0 NE2 B:HIS405 2.1 23.4 1.0 NE2 B:HIS409 2.1 24.0 1.0 O22 B:403485 2.3 30.1 1.0 O10 B:403485 2.4 39.4 1.0 C1 B:403485 2.8 34.6 1.0 C2 B:403485 2.9 38.8 1.0 CD2 B:HIS405 3.0 23.8 1.0 CD2 B:HIS415 3.0 24.6 1.0 CE1 B:HIS415 3.0 24.8 1.0 CD2 B:HIS409 3.1 24.5 1.0 C3 B:403485 3.1 32.6 1.0 CE1 B:HIS409 3.2 23.7 1.0 CE1 B:HIS405 3.2 23.0 1.0 O B:HOH562 4.0 31.5 1.0 N20 B:403485 4.1 31.4 1.0 C6 B:403485 4.1 33.4 1.0 CG B:HIS415 4.2 23.5 1.0 ND1 B:HIS415 4.2 25.4 1.0 CG B:HIS405 4.2 21.0 1.0 CG B:HIS409 4.2 23.2 1.0 N4 B:403485 4.2 39.1 1.0 ND1 B:HIS405 4.3 23.5 1.0 ND1 B:HIS409 4.3 24.4 1.0 O B:HOH553 4.4 41.5 1.0 OE2 B:GLU406 4.5 20.2 1.0 O B:HOH566 4.6 39.0 1.0 OE1 B:GLU406 4.6 22.0 1.0 CE B:MET435 4.8 20.9 1.0 CD B:GLU406 4.9 25.4 1.0

K.E.Rosner, Z.Guo, P.Orth, G.W.Shipps, D.B.Belanger, T.Y.Chan, P.J.Curran, C.Dai, Y.Deng, V.M.Girijavallabhan, L.Hong, B.J.Lavey, J.F.Lee, D.Li, Z.Liu, J.Popovici-Muller, P.C.Ting, H.Vaccaro, L.Wang, T.Wang, W.Yu, G.Zhou, X.Niu, J.Sun, J.A.Kozlowski, D.J.Lundell, V.Madison, B.Mckittrick, J.J.Piwinski, N.Y.Shih, M.Arshad Siddiqui, C.O.Strickland. The Discovery of Novel Tartrate-Based Tnf-Alpha Converting Enzyme (Tace) Inhibitors. Bioorg.Med.Chem.Lett. V. 20 1189 2009.
ISSN: ISSN 0960-894X
PubMed: 20022498
DOI: 10.1016/J.BMCL.2009.12.004