Zinc in PDB 4uib: Crystal Structure of 3P in Complex with Tafcpb

All present enzymatic activity of Crystal Structure of 3P in Complex with Tafcpb:
3.4.17.2;

The structure of Crystal Structure of 3P in Complex with Tafcpb, PDB code: 4uib was solved by N.Halland, M.Broenstrup, J.Czech, W.Czechtizky, A.Evers, M.Follmann, M.Kohlmann, M.Schiell, M.Kurz, H.A.Schreuder, C.Kallus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.41 / 1.94
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.530, 82.530, 95.397, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 19.2

The binding sites of Zinc atom in the Crystal Structure of 3P in Complex with Tafcpb (pdb code 4uib). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Crystal Structure of 3P in Complex with Tafcpb, PDB code: 4uib:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Crystal Structure of 3P in Complex with Tafcpb


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 3P in Complex with Tafcpb within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1310 b:9.1 occ:1.00 ND1 A:HIS69 2.0 7.8 1.0 ND1 A:HIS196 2.0 6.9 1.0 OE1 A:GLU72 2.2 3.0 1.0 OE2 A:GLU72 2.3 5.9 1.0 CD A:GLU72 2.5 13.9 1.0 CE1 A:HIS69 2.9 7.0 1.0 CG A:HIS196 3.0 5.7 1.0 CE1 A:HIS196 3.1 6.0 1.0 O6 A:GWX1318 3.1 10.2 1.0 CG A:HIS69 3.1 6.2 1.0 CB A:HIS196 3.3 3.1 1.0 CB A:HIS69 3.5 3.3 1.0 C4 A:GWX1318 3.7 9.2 1.0 O A:HOH2149 3.8 6.6 1.0 CG A:GLU72 4.1 9.9 1.0 NE2 A:HIS69 4.1 7.3 1.0 O A:SER197 4.2 6.0 1.0 CD2 A:HIS69 4.2 7.6 1.0 NE2 A:HIS196 4.2 6.1 1.0 CD2 A:HIS196 4.2 6.6 1.0 N5 A:GWX1318 4.2 8.5 1.0 CA A:HIS196 4.3 3.0 1.0 C16 A:GWX1318 4.3 8.9 1.0 OE2 A:GLU270 4.4 26.8 1.0 N2 A:GWX1318 4.4 8.2 1.0 NH1 A:ARG127 4.5 7.9 1.0 N A:SER197 4.5 3.8 1.0 O A:HOH2153 4.5 5.5 1.0 OE1 A:GLU270 4.6 20.0 1.0 C1 A:GWX1318 4.7 8.3 1.0 CA A:HIS69 4.7 3.0 1.0 N A:HIS69 4.8 3.0 1.0 O19 A:GWX1318 4.9 7.3 1.0 CD A:GLU270 4.9 30.3 1.0 CB A:GLU72 4.9 4.5 1.0 C17 A:GWX1318 4.9 8.4 1.0 C A:HIS196 5.0 6.8 1.0

Zinc binding site 2 out of 3 in the Crystal Structure of 3P in Complex with Tafcpb


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 3P in Complex with Tafcpb within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1311 b:9.7 occ:1.00 OE2 A:GLU291 2.1 6.9 1.0 O A:HOH2183 2.1 7.0 1.0 OE2 A:GLU85 2.2 7.0 1.0 OE1 A:GLU291 2.3 12.1 1.0 CD A:GLU291 2.5 18.7 1.0 CD A:GLU85 3.0 19.6 1.0 OE1 A:GLU85 3.2 12.1 1.0 NH1 A:ARG84 4.0 12.6 1.0 CG A:GLU291 4.0 10.0 1.0 NE1 A:TRP81 4.3 7.2 1.0 CG A:GLU85 4.4 11.1 1.0 O A:HOH2441 4.5 8.2 1.0 O A:HOH2442 4.9 40.5 1.0 CB A:GLU291 5.0 4.0 1.0

Zinc binding site 3 out of 3 in the Crystal Structure of 3P in Complex with Tafcpb


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of 3P in Complex with Tafcpb within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1312 b:23.9 occ:0.49 NE2 A:HIS307 2.1 15.2 1.0 O A:HOH2451 2.1 21.6 1.0 CD2 A:HIS307 2.9 15.3 1.0 CE1 A:HIS307 3.2 14.8 1.0 CG A:HIS307 4.1 13.8 1.0 ND1 A:HIS307 4.2 15.5 1.0 OH A:TYR303 4.3 18.3 1.0 O A:HOH2450 4.3 49.3 1.0 O A:HOH2163 4.4 64.6 1.0 CZ A:TYR303 4.8 18.0 1.0 CE2 A:TYR303 4.8 11.8 1.0

N.Halland, M.Bronstrup, J.Czech, W.Czechtizky, A.Evers, M.Follmann, M.Kohlmann, M.Schiell, M.Kurz, H.A.Schreuder, C.Kallus. Novel Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (Tafia) From Natural Product Anabaenopeptin. J.Med.Chem. V. 58 4839 2015.
ISSN: ISSN 0022-2623
PubMed: 25990761
DOI: 10.1021/JM501840B