Zinc in PDB 3bkk: Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf

All present enzymatic activity of Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf:
3.4.15.1;

The structure of Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf, PDB code: 3bkk was solved by J.M.Watermeyer, W.L.Kroger, H.G.O'neill, B.T.Sewell, E.D.Sturrock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.45 / 2.17
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.383, 85.070, 135.506, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 25.1

The structure of Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf (pdb code 3bkk). 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 Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf, PDB code: 3bkk:

Zinc binding site 1 out of 1 in the Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Tesis Ace Co-Crystal Structure with Ketone Ace Inhibitor Kaf within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn701 b:15.8 occ:1.00 OAE A:KAF704 2.1 14.4 1.0 OE1 A:GLU411 2.1 11.5 1.0 NE2 A:HIS387 2.1 12.6 1.0 NE2 A:HIS383 2.1 16.9 1.0 OAF A:KAF704 2.5 18.0 1.0 CBM A:KAF704 2.8 17.8 1.0 CE1 A:HIS383 2.9 16.4 1.0 CD A:GLU411 3.0 10.9 1.0 CE1 A:HIS387 3.0 12.3 1.0 CD2 A:HIS387 3.2 12.2 1.0 OE2 A:GLU411 3.2 7.4 1.0 CD2 A:HIS383 3.2 16.9 1.0 NBA A:KAF704 3.6 17.9 1.0 CBL A:KAF704 3.8 17.7 1.0 CBE A:KAF704 3.9 18.7 1.0 CAV A:KAF704 4.0 18.3 1.0 CAW A:KAF704 4.0 16.8 1.0 CE2 A:TYR523 4.0 8.3 1.0 OH A:TYR523 4.1 9.8 1.0 ND1 A:HIS383 4.1 15.2 1.0 ND1 A:HIS387 4.2 13.3 1.0 O A:HOH1081 4.2 12.8 1.0 CG A:HIS383 4.2 16.8 1.0 OAC A:KAF704 4.3 18.4 1.0 CG A:HIS387 4.3 12.5 1.0 CG A:GLU411 4.4 11.7 1.0 CZ A:TYR523 4.5 11.0 1.0 CBG A:KAF704 4.5 17.6 1.0 CAR A:KAF704 4.5 18.6 1.0 CA A:GLU411 4.6 13.6 1.0 OE2 A:GLU384 4.6 15.2 1.0 CBC A:KAF704 4.8 18.6 1.0 CB A:GLU411 4.8 12.2 1.0 CAX A:KAF704 4.9 18.6 1.0 OE1 A:GLU384 4.9 13.2 1.0

J.M.Watermeyer, W.L.Kroger, H.G.O'neill, B.T.Sewell, E.D.Sturrock. Probing the Basis of Domain-Dependent Inhibition Using Novel Ketone Inhibitors of Angiotensin-Converting Enzyme Biochemistry V. 47 5942 2008.
ISSN: ISSN 0006-2960
PubMed: 18457420
DOI: 10.1021/BI8002605