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Calcium in PDB 3o64: Crystal Structure of Catalytic Domain of Tace with 2-(2-Aminothiazol- 4-Yl)Pyrrolidine-Based Tartrate Diamides

Enzymatic activity of Crystal Structure of Catalytic Domain of Tace with 2-(2-Aminothiazol- 4-Yl)Pyrrolidine-Based Tartrate Diamides

All present enzymatic activity of Crystal Structure of Catalytic Domain of Tace with 2-(2-Aminothiazol- 4-Yl)Pyrrolidine-Based Tartrate Diamides:
3.4.24.86;

Protein crystallography data

The structure of Crystal Structure of Catalytic Domain of Tace with 2-(2-Aminothiazol- 4-Yl)Pyrrolidine-Based Tartrate Diamides, PDB code: 3o64 was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.50 / 1.88
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.446, 76.508, 103.866, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 21.8

Other elements in 3o64:

The structure of Crystal Structure of Catalytic Domain of Tace with 2-(2-Aminothiazol- 4-Yl)Pyrrolidine-Based Tartrate Diamides also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Catalytic Domain of Tace with 2-(2-Aminothiazol- 4-Yl)Pyrrolidine-Based Tartrate Diamides (pdb code 3o64). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Crystal Structure of Catalytic Domain of Tace with 2-(2-Aminothiazol- 4-Yl)Pyrrolidine-Based Tartrate Diamides, PDB code: 3o64:

Calcium binding site 1 out of 1 in 3o64

Go back to Calcium Binding Sites List in 3o64
Calcium binding site 1 out of 1 in the Crystal Structure of Catalytic Domain of Tace with 2-(2-Aminothiazol- 4-Yl)Pyrrolidine-Based Tartrate Diamides


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Catalytic Domain of Tace with 2-(2-Aminothiazol- 4-Yl)Pyrrolidine-Based Tartrate Diamides within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca3

b:39.7
occ:1.00
 OD1 A:ASP342 2.3 26.1 1.0
OD1 A:ASN389 2.3 23.9 1.0
O A:PHE343 2.4 29.9 1.0
O A:HOH489 2.4 18.1 1.0
O A:HOH490 2.5 30.4 1.0
N A:PHE343 3.3 23.5 1.0
C A:PHE343 3.4 31.5 1.0
CG A:ASN389 3.5 29.4 1.0
CG A:ASP342 3.5 27.2 1.0
C A:ASP342 3.5 26.8 1.0
CA A:ASP342 3.8 22.1 1.0
O A:THR347 3.8 23.3 1.0
CA A:PHE343 3.8 23.5 1.0
CA A:ASN389 3.9 18.1 1.0
CA A:GLY346 3.9 29.8 1.0
N A:GLY346 4.0 32.7 1.0
N A:TYR390 4.0 19.4 1.0
CB A:ASP342 4.2 23.8 1.0
O A:ASP342 4.2 26.3 1.0
C A:GLY346 4.2 29.3 1.0
CB A:ASN389 4.2 19.4 1.0
N A:THR347 4.2 24.7 1.0
O A:LYS388 4.3 20.3 1.0
CB A:PHE343 4.4 23.1 1.0
O A:HOH497 4.4 50.7 1.0
OD2 A:ASP342 4.5 29.5 1.0
ND2 A:ASN389 4.5 23.5 1.0
C A:ASN389 4.5 21.5 1.0
N A:ASP344 4.6 31.7 1.0
C A:THR347 4.8 23.1 1.0
O A:GLY346 4.9 27.4 1.0
N A:ASN389 4.9 17.6 1.0
C A:ASP344 5.0 39.0 1.0

Reference:

C.Dai, D.Li, J.Popovici-Muller, L.Zhao, V.M.Girijavallabhan, K.E.Rosner, B.J.Lavey, R.Rizvi, B.B.Shankar, M.K.Wong, Z.Guo, P.Orth, C.O.Strickland, J.Sun, X.Niu, S.Chen, J.A.Kozlowski, D.J.Lundell, J.J.Piwinski, N.Y.Shih, M.A.Siddiqui. 2-(2-Aminothiazol-4-Yl)Pyrrolidine-Based Tartrate Diamides As Potent, Selective and Orally Bioavailable Tace Inhibitors. Bioorg.Med.Chem.Lett. V. 21 3172 2011.
ISSN: ISSN 0960-894X
PubMed: 21458257
DOI: 10.1016/J.BMCL.2011.01.002
Page generated: Sat Jul 13 15:13:38 2024

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