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

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

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

Resolution Low / High (Å)	47.16 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.344, 76.618, 103.506, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.4

The structure of Crystal Structure of Catalytic Domain of Tace with Benzimidazolyl- Thienyl-Tartrate Based Inhibitor also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Zinc atom in the Crystal Structure of Catalytic Domain of Tace with Benzimidazolyl- Thienyl-Tartrate Based Inhibitor (pdb code 3lgp). 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 Benzimidazolyl- Thienyl-Tartrate Based Inhibitor, PDB code: 3lgp:
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 Benzimidazolyl- Thienyl-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 Benzimidazolyl- Thienyl-Tartrate Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1 b:34.0 occ:1.00 NE2 A:HIS415 2.1 34.8 1.0 NE2 A:HIS409 2.1 27.3 1.0 NE2 A:HIS405 2.1 28.2 1.0 O26 A:50X485 2.2 29.1 1.0 O28 A:50X485 2.2 32.0 1.0 O29 A:50X485 2.4 37.4 1.0 C21 A:50X485 2.8 34.5 1.0 C20 A:50X485 2.9 38.7 1.0 C22 A:50X485 3.0 34.3 1.0 CE1 A:HIS415 3.0 34.9 1.0 CD2 A:HIS409 3.0 27.8 1.0 CD2 A:HIS405 3.1 28.6 1.0 CD2 A:HIS415 3.1 35.0 1.0 CE1 A:HIS409 3.1 27.0 1.0 CE1 A:HIS405 3.2 28.0 1.0 O A:HOH489 3.8 36.0 1.0 N25 A:50X485 4.0 38.8 1.0 C23 A:50X485 4.1 40.7 1.0 ND1 A:HIS415 4.2 35.7 1.0 CG A:HIS415 4.2 34.1 1.0 CG A:HIS409 4.2 26.5 1.0 CG A:HIS405 4.2 27.1 1.0 N1 A:50X485 4.2 40.3 1.0 ND1 A:HIS409 4.3 27.4 1.0 ND1 A:HIS405 4.3 28.5 1.0 OE1 A:GLU406 4.4 27.9 1.0 OE2 A:GLU406 4.5 27.1 1.0 O A:HOH592 4.5 51.3 1.0 CE A:MET435 4.7 27.2 1.0 CD A:GLU406 4.8 25.7 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Catalytic Domain of Tace with Benzimidazolyl- Thienyl-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 Benzimidazolyl- Thienyl-Tartrate Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:32.2 occ:1.00 O26 B:50X485 2.1 27.0 1.0 NE2 B:HIS415 2.1 27.2 1.0 NE2 B:HIS409 2.1 27.4 1.0 NE2 B:HIS405 2.2 27.3 1.0 O28 B:50X485 2.4 31.3 1.0 O29 B:50X485 2.5 33.7 1.0 C21 B:50X485 2.9 30.7 1.0 CD2 B:HIS409 3.0 27.9 1.0 CD2 B:HIS405 3.0 27.0 1.0 CE1 B:HIS415 3.0 27.3 1.0 C20 B:50X485 3.1 32.5 1.0 CD2 B:HIS415 3.1 27.1 1.0 CE1 B:HIS409 3.2 27.2 1.0 C22 B:50X485 3.2 30.2 1.0 CE1 B:HIS405 3.3 26.9 1.0 N25 B:50X485 3.8 30.2 1.0 O B:HOH517 3.8 38.0 1.0 C23 B:50X485 4.1 30.9 1.0 CG B:HIS409 4.2 27.5 1.0 ND1 B:HIS415 4.2 28.5 1.0 CG B:HIS415 4.2 26.8 1.0 OE2 B:GLU406 4.2 25.6 1.0 CG B:HIS405 4.2 25.4 1.0 ND1 B:HIS409 4.3 28.2 1.0 O B:HOH490 4.3 37.5 1.0 ND1 B:HIS405 4.4 27.4 1.0 N1 B:50X485 4.4 35.1 1.0 OE1 B:GLU406 4.5 26.6 1.0 CD B:GLU406 4.7 32.9 1.0 CE B:MET435 4.8 25.0 1.0 O B:PRO437 4.8 29.2 1.0

D.Li, J.Popovici-Muller, D.B.Belanger, J.Caldwell, C.Dai, M.David, V.M.Girijavallabhan, B.J.Lavey, J.F.Lee, Z.Liu, R.Mazzola, R.Rizvi, K.E.Rosner, B.Shankar, J.Spitler, P.C.Ting, H.Vaccaro, W.Yu, G.Zhou, Z.Zhu, X.Niu, J.Sun, Z.Guo, P.Orth, S.Chen, J.A.Kozlowski, D.J.Lundell, V.Madison, B.Mckittrick, J.J.Piwinski, N.Y.Shih, G.W.Shipps, M.A.Siddiqui, C.O.Strickland. Structure and Activity Relationships of Tartrate-Based Tace Inhibitors. Bioorg.Med.Chem.Lett. V. 20 4812 2010.
ISSN: ISSN 0960-894X
PubMed: 20638281
DOI: 10.1016/J.BMCL.2010.06.104