Chlorine 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
Zinc	(Zn)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Catalytic Domain of Tace with Benzimidazolyl- Thienyl-Tartrate Based Inhibitor, PDB code: 3lgp:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl485 b:51.1 occ:1.00 CL41 A:50X485 0.0 51.1 1.0 C37 A:50X485 1.7 48.7 1.0 C36 A:50X485 2.7 45.9 1.0 C38 A:50X485 2.7 47.9 1.0 O A:PRO437 3.9 38.4 1.0 CB A:PRO437 3.9 33.8 1.0 C35 A:50X485 4.0 45.9 1.0 C39 A:50X485 4.1 47.5 1.0 C A:PRO437 4.4 38.2 1.0 O A:HOH560 4.5 52.1 1.0 CD1 A:ILE438 4.6 51.8 1.0 C40 A:50X485 4.6 46.5 1.0 CA A:PRO437 4.6 32.6 1.0 CE1 A:HIS415 4.7 34.9 1.0 O28 A:50X485 4.7 32.0 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl485 b:40.4 occ:1.00 CL41 B:50X485 0.0 40.4 1.0 C37 B:50X485 1.7 39.2 1.0 C36 B:50X485 2.7 35.6 1.0 C38 B:50X485 2.7 38.9 1.0 CD1 B:ILE438 2.9 50.9 1.0 O B:HOH527 3.6 48.3 1.0 O B:PRO437 3.7 29.2 1.0 O B:HOH509 3.8 36.1 1.0 C35 B:50X485 4.0 37.0 1.0 C39 B:50X485 4.0 37.8 1.0 CB B:PRO437 4.1 28.4 1.0 CG1 B:ILE438 4.2 38.0 1.0 C B:PRO437 4.2 29.6 1.0 O B:HOH528 4.2 51.6 1.0 C40 B:50X485 4.5 37.6 1.0 CA B:PRO437 4.6 26.8 1.0 CE1 B:HIS415 4.7 27.3 1.0 O28 B:50X485 4.8 31.3 1.0 ND1 B:HIS415 4.9 28.5 1.0 N B:ILE438 5.0 28.2 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