Zinc in PDB 3kme: Crystal Structure of Catalytic Domain of Tace with Phenyl- Pyrrolidinyl-Tartrate Inhibitor

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

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

Resolution Low / High (Å)	27.09 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.485, 76.213, 104.722, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 22.5

The binding sites of Zinc atom in the Crystal Structure of Catalytic Domain of Tace with Phenyl- Pyrrolidinyl-Tartrate Inhibitor (pdb code 3kme). 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 Phenyl- Pyrrolidinyl-Tartrate Inhibitor, PDB code: 3kme:
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 Phenyl- Pyrrolidinyl-Tartrate 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 Phenyl- Pyrrolidinyl-Tartrate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1 b:30.2 occ:1.00 NE2 A:HIS409 2.0 24.6 1.0 O A:INN485 2.0 30.2 1.0 NE2 A:HIS405 2.1 24.8 1.0 NE2 A:HIS415 2.1 28.3 1.0 O4 A:INN485 2.2 24.9 1.0 O A:HOH492 2.5 31.3 1.0 C A:INN485 2.9 27.5 1.0 N A:INN485 2.9 24.8 1.0 CD2 A:HIS409 3.0 25.0 1.0 CD2 A:HIS405 3.1 25.2 1.0 CE1 A:HIS409 3.1 25.0 1.0 CD2 A:HIS415 3.1 28.5 1.0 CE1 A:HIS415 3.1 28.3 1.0 CE1 A:HIS405 3.2 24.5 1.0 O A:HOH491 3.9 28.7 1.0 C0 A:INN485 4.2 29.5 1.0 CG A:HIS409 4.2 23.6 1.0 ND1 A:HIS409 4.2 25.2 1.0 CG A:HIS405 4.2 24.1 1.0 CG A:HIS415 4.2 28.8 1.0 ND1 A:HIS415 4.3 29.9 1.0 ND1 A:HIS405 4.3 25.6 1.0 OE1 A:GLU406 4.4 22.1 1.0 O A:HOH167 4.5 28.9 1.0 O A:HOH494 4.5 44.1 1.0 CB A:INN485 4.7 28.1 1.0 CA A:INN485 4.7 30.8 1.0 CE A:MET435 4.8 22.2 1.0 OE2 A:GLU406 4.8 22.0 1.0 CD A:GLU406 5.0 22.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Catalytic Domain of Tace with Phenyl- Pyrrolidinyl-Tartrate 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 Phenyl- Pyrrolidinyl-Tartrate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:30.4 occ:1.00 NE2 B:HIS405 2.0 22.7 1.0 NE2 B:HIS415 2.1 27.1 1.0 NE2 B:HIS409 2.2 26.9 1.0 O17 B:Z59485 2.2 28.8 1.0 O19 B:Z59485 2.3 28.5 1.0 O11 B:Z59485 2.4 30.9 1.0 C3 B:Z59485 2.9 30.9 1.0 C1 B:Z59485 3.0 33.4 1.0 CD2 B:HIS405 3.0 22.6 1.0 CD2 B:HIS415 3.1 27.1 1.0 CD2 B:HIS409 3.1 26.9 1.0 CE1 B:HIS405 3.1 22.7 1.0 C4 B:Z59485 3.1 32.0 1.0 CE1 B:HIS415 3.2 26.7 1.0 CE1 B:HIS409 3.2 26.8 1.0 O B:HOH543 3.9 32.7 1.0 CG B:HIS405 4.2 22.8 1.0 C6 B:Z59485 4.2 31.3 1.0 ND1 B:HIS405 4.2 24.1 1.0 N8 B:Z59485 4.2 33.0 1.0 CG B:HIS415 4.2 26.5 1.0 CG B:HIS409 4.2 27.0 1.0 O B:HOH546 4.3 64.7 1.0 ND1 B:HIS415 4.3 27.6 1.0 N2 B:Z59485 4.3 36.5 1.0 ND1 B:HIS409 4.3 27.5 1.0 OE2 B:GLU406 4.4 26.0 1.0 OE1 B:GLU406 4.4 25.0 1.0 CD B:GLU406 4.8 28.5 1.0 CE B:MET435 4.9 24.3 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