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Zinc 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:

Calcium (Ca) 1 atom

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Catalytic Domain of Tace with 2-(2-Aminothiazol- 4-Yl)Pyrrolidine-Based Tartrate Diamides, PDB code: 3o64:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 3o64

Go back to Zinc Binding Sites List in 3o64
Zinc binding site 1 out of 2 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 Zinc with other atoms in the Zn 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:Zn1

b:22.9
occ:1.00
NE2 A:HIS405 2.1 20.0 1.0
O4 A:INN9 2.1 22.5 1.0
NE2 A:HIS415 2.1 21.8 1.0
NE2 A:HIS409 2.1 21.8 1.0
O A:INN9 2.2 25.7 1.0
C A:INN9 2.6 26.5 1.0
N A:INN9 2.7 26.4 1.0
CD2 A:HIS405 3.0 20.2 1.0
CE1 A:HIS415 3.1 22.7 1.0
CD2 A:HIS415 3.1 22.4 1.0
CE1 A:HIS405 3.1 20.2 1.0
CD2 A:HIS409 3.1 21.4 1.0
CE1 A:HIS409 3.1 22.4 1.0
O A:HOH491 3.9 26.9 1.0
C0 A:INN9 4.0 28.0 1.0
CG A:HIS405 4.2 19.1 1.0
ND1 A:HIS415 4.2 24.1 1.0
CG A:HIS415 4.2 22.2 1.0
ND1 A:HIS405 4.2 20.6 1.0
CG A:HIS409 4.3 20.5 1.0
ND1 A:HIS409 4.3 22.8 1.0
OE1 A:GLU406 4.5 22.5 1.0
O A:HOH494 4.6 42.5 1.0
O A:HOH94 4.6 30.1 1.0
OE2 A:GLU406 4.6 25.1 1.0
CA A:INN9 4.6 30.8 1.0
O A:HOH503 4.6 36.0 1.0
CB A:INN9 4.7 29.4 1.0
CE A:MET435 4.9 19.3 1.0
CD A:GLU406 4.9 29.1 1.0

Zinc binding site 2 out of 2 in 3o64

Go back to Zinc Binding Sites List in 3o64
Zinc binding site 2 out of 2 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 Zinc with other atoms in the Zn binding site number 2 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
B:Zn485

b:24.0
occ:1.00
O11 B:7862 1.9 22.3 1.0
NE2 B:HIS415 2.1 21.5 1.0
NE2 B:HIS405 2.1 19.7 1.0
NE2 B:HIS409 2.1 23.1 1.0
O14 B:7862 2.3 23.4 1.0
O7 B:7862 2.3 24.3 1.0
C8 B:7862 2.8 23.2 1.0
C6 B:7862 2.9 24.3 1.0
CD2 B:HIS405 3.0 20.0 1.0
CD2 B:HIS415 3.1 22.2 1.0
CE1 B:HIS415 3.1 22.2 1.0
CD2 B:HIS409 3.1 23.3 1.0
C9 B:7862 3.1 22.6 1.0
CE1 B:HIS409 3.2 23.0 1.0
CE1 B:HIS405 3.2 20.2 1.0
O B:HOH514 4.0 28.9 1.0
N13 B:7862 4.0 24.2 1.0
C10 B:7862 4.1 24.5 1.0
N2 B:7862 4.2 26.8 1.0
CG B:HIS405 4.2 19.0 1.0
CG B:HIS415 4.2 22.4 1.0
ND1 B:HIS415 4.2 23.6 1.0
CG B:HIS409 4.3 21.9 1.0
ND1 B:HIS405 4.3 20.9 1.0
ND1 B:HIS409 4.3 23.4 1.0
OE2 B:GLU406 4.3 25.2 1.0
O B:HOH526 4.4 52.0 1.0
OE1 B:GLU406 4.6 23.1 1.0
O B:PRO437 4.7 32.8 1.0
CE B:MET435 4.7 20.2 1.0
CD B:GLU406 4.8 32.9 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: Wed Dec 16 04:39:51 2020

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