Zinc in PDB 7nee: Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia)

All present enzymatic activity of Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia):
3.4.17.20;

The structure of Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia), PDB code: 7nee was solved by D.G.Brown, A.P.Schaffner, P.Gloanec, E.Raimbaud, L.M.Vuillard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.38 / 2.55
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.17, 95.5, 157.22, 90, 90, 90
R / Rfree (%)	25.4 / 31.6

The binding sites of Zinc atom in the Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia) (pdb code 7nee). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia), PDB code: 7nee:

Zinc binding site 1 out of 1 in the Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (Tafia) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn502 b:35.0 occ:1.00 HD1 A:HIS181 0.9 30.1 0.0 ND1 A:HIS181 1.7 31.1 1.0 HD1 A:HIS310 1.7 36.0 0.0 O4 A:U9B501 1.8 36.9 1.0 OE1 A:GLU184 1.9 42.0 1.0 ND1 A:HIS310 2.6 36.3 1.0 CE1 A:HIS181 2.6 31.1 1.0 CD A:GLU184 2.7 41.8 1.0 CG A:HIS181 2.8 31.3 1.0 HB3 A:HIS310 2.8 35.6 1.0 HE1 A:HIS181 2.8 31.1 1.0 P1 A:U9B501 2.8 41.3 1.0 OE2 A:GLU184 2.9 41.6 1.0 HB2 A:HIS181 3.0 32.0 1.0 O3 A:U9B501 3.0 42.1 1.0 CB A:HIS181 3.3 31.8 1.0 CG A:HIS310 3.4 36.4 1.0 HB3 A:HIS181 3.5 32.0 1.0 CB A:HIS310 3.5 35.6 1.0 CE1 A:HIS310 3.6 37.7 1.0 NE2 A:HIS181 3.8 30.6 1.0 HE1 A:HIS310 3.8 37.4 1.0 CD2 A:HIS181 3.8 31.1 1.0 H A:SER311 4.0 34.8 1.0 C16 A:U9B501 4.1 46.3 1.0 H24 A:U9B501 4.1 45.4 1.0 H25 A:U9B501 4.1 45.4 1.0 CG A:GLU184 4.1 40.9 1.0 HB2 A:HIS310 4.1 35.7 1.0 H10 A:U9B501 4.2 45.0 1.0 HA A:HIS310 4.3 34.8 1.0 HG2 A:GLU184 4.3 40.6 1.0 C5 A:U9B501 4.3 44.4 1.0 H A:HIS181 4.4 34.9 1.0 O1 A:U9B501 4.4 44.2 1.0 HB A:ILE180 4.4 35.1 1.0 CA A:HIS310 4.5 35.0 1.0 HH22 A:ARG239 4.6 35.9 1.0 HE2 A:HIS181 4.6 29.3 0.0 O A:SER311 4.6 35.3 1.0 HB2 A:GLU184 4.6 39.4 1.0 CD2 A:HIS310 4.6 37.8 1.0 CA A:HIS181 4.7 33.1 1.0 HD2 A:HIS181 4.7 31.1 1.0 HD22 A:ASN256 4.7 36.7 1.0 NE2 A:HIS310 4.7 38.1 1.0 C6 A:U9B501 4.7 45.3 1.0 HG3 A:GLU184 4.7 40.8 1.0 HG21 A:ILE180 4.7 35.2 1.0 N A:SER311 4.8 34.8 1.0 C4 A:U9B501 4.8 45.3 1.0 N A:HIS181 4.8 35.2 1.0 NH2 A:ARG239 4.9 36.1 1.0 CB A:GLU184 4.9 39.4 1.0

A.P.Schaffner, P.Sansilvestri-Morel, N.Despaux, E.Ruano, T.Persigand, A.Rupin, P.Mennecier, M.O.Vallez, E.Raimbaud, P.Desos, P.Gloanec. Phosphinanes and Azaphosphinanes As Potent and Selective Inhibitors of Activated Thrombin-Activatable Fibrinolysis Inhibitor (Tafia). J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33764059
DOI: 10.1021/ACS.JMEDCHEM.0C02072