Zinc in PDB 7zyf: Insulin Regulated Aminopeptidase (Irap) in Complex with A Nanomolar Alpha Hydroxy Beta Amino Acid Based Inhibitor.

The structure of Insulin Regulated Aminopeptidase (Irap) in Complex with A Nanomolar Alpha Hydroxy Beta Amino Acid Based Inhibitor., PDB code: 7zyf was solved by A.Mpakali, E.Stratikos, P.Giastas, A.Papakyriakou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	137.47 / 2.81
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.478, 120.051, 141.246, 90, 103.28, 90
R / Rfree (%)	27.1 / 31.4

The binding sites of Zinc atom in the Insulin Regulated Aminopeptidase (Irap) in Complex with A Nanomolar Alpha Hydroxy Beta Amino Acid Based Inhibitor. (pdb code 7zyf). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Insulin Regulated Aminopeptidase (Irap) in Complex with A Nanomolar Alpha Hydroxy Beta Amino Acid Based Inhibitor., PDB code: 7zyf:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Insulin Regulated Aminopeptidase (Irap) in Complex with A Nanomolar Alpha Hydroxy Beta Amino Acid Based Inhibitor.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Insulin Regulated Aminopeptidase (Irap) in Complex with A Nanomolar Alpha Hydroxy Beta Amino Acid Based Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1101 b:25.2 occ:1.00 OE1 A:GLU487 1.9 24.2 1.0 NE2 A:HIS464 2.0 35.1 1.0 NE2 A:HIS468 2.1 28.2 1.0 O26 A:KFR1106 2.2 45.1 1.0 O39 A:KFR1106 2.3 44.2 1.0 CD2 A:HIS464 2.7 34.5 1.0 CD A:GLU487 2.9 21.5 1.0 CD2 A:HIS468 2.9 28.8 1.0 C25 A:KFR1106 2.9 45.2 1.0 C27 A:KFR1106 3.0 43.3 1.0 CE1 A:HIS464 3.1 35.9 1.0 OE2 A:GLU487 3.1 23.0 1.0 CE1 A:HIS468 3.3 27.4 1.0 C28 A:KFR1106 3.7 41.7 1.0 N38 A:KFR1106 3.9 42.4 1.0 CG A:HIS464 3.9 32.1 1.0 ND1 A:HIS464 4.1 33.8 1.0 CE2 A:TYR549 4.1 19.8 1.0 CG A:HIS468 4.1 29.9 1.0 OH A:TYR549 4.2 22.0 1.0 OE1 A:GLU465 4.2 25.3 1.0 CG A:GLU487 4.2 20.6 1.0 ND1 A:HIS468 4.2 29.3 1.0 N24 A:KFR1106 4.3 44.3 1.0 OE1 A:GLU431 4.3 26.7 1.0 CZ A:TYR549 4.5 20.5 1.0 CB A:GLU487 4.6 20.5 1.0 CB A:ALA490 4.6 20.8 1.0 CA A:GLU487 4.6 25.5 1.0 OE2 A:GLU465 4.6 22.4 1.0 CD A:GLU465 4.8 24.9 1.0 CD A:GLU431 4.9 27.3 1.0 C05 A:KFR1106 4.9 42.6 1.0 C03 A:KFR1106 4.9 34.7 1.0 OE2 A:GLU431 5.0 29.6 1.0

Zinc binding site 2 out of 2 in the Insulin Regulated Aminopeptidase (Irap) in Complex with A Nanomolar Alpha Hydroxy Beta Amino Acid Based Inhibitor.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Insulin Regulated Aminopeptidase (Irap) in Complex with A Nanomolar Alpha Hydroxy Beta Amino Acid Based Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1801 b:29.5 occ:1.00 OE1 B:GLU487 1.8 26.7 1.0 O39 B:KFR1815 1.9 37.8 0.4 O39 B:KFR1815 1.9 37.9 0.6 NE2 B:HIS464 1.9 31.0 1.0 NE2 B:HIS468 2.1 32.7 1.0 O26 B:KFR1815 2.2 42.6 0.4 O26 B:KFR1815 2.2 42.6 0.6 CD2 B:HIS464 2.5 30.9 1.0 CD B:GLU487 2.7 25.8 1.0 C27 B:KFR1815 2.7 41.4 0.4 C27 B:KFR1815 2.7 41.3 0.6 C25 B:KFR1815 2.7 39.1 0.4 C25 B:KFR1815 2.8 39.4 0.6 CD2 B:HIS468 2.8 32.1 1.0 OE2 B:GLU487 2.9 26.2 1.0 CE1 B:HIS464 3.1 30.5 1.0 CE1 B:HIS468 3.3 31.4 1.0 C28 B:KFR1815 3.5 39.9 0.4 C28 B:KFR1815 3.5 39.8 0.6 CG B:HIS464 3.8 30.4 1.0 OE1 B:GLU465 4.0 42.5 1.0 ND1 B:HIS464 4.0 29.9 1.0 CG B:HIS468 4.1 32.1 1.0 N38 B:KFR1815 4.1 42.5 0.4 CG B:GLU487 4.1 25.9 1.0 N38 B:KFR1815 4.1 42.5 0.6 OH B:TYR549 4.1 22.8 1.0 N24 B:KFR1815 4.1 43.8 0.4 CE2 B:TYR549 4.2 22.7 1.0 N24 B:KFR1815 4.2 43.7 0.6 ND1 B:HIS468 4.2 32.0 1.0 OE1 B:GLU431 4.4 39.4 1.0 OE2 B:GLU465 4.4 40.7 1.0 CB B:ALA490 4.5 29.6 1.0 CD B:GLU465 4.5 42.4 1.0 CZ B:TYR549 4.5 22.9 1.0 CA B:GLU487 4.6 27.4 1.0 CB B:GLU487 4.8 25.7 1.0 C29 B:KFR1815 4.8 43.5 0.4 C29 B:KFR1815 4.8 43.5 0.6 C05 B:KFR1815 4.9 44.4 0.4 C05 B:KFR1815 4.9 44.5 0.6 O B:HIS464 4.9 35.1 1.0 C03 B:KFR1815 5.0 42.3 0.6 C03 B:KFR1815 5.0 42.3 0.4

D.Vourloumis, I.Mavridis, A.Athanasoulis, I.Temponeras, D.Koumantou, P.Giastas, A.Mpakali, V.Magrioti, J.Leib, P.Van Endert, E.Stratikos, A.Papakyriakou. Discovery of Selective Nanomolar Inhibitors For Insulin-Regulated Aminopeptidase Based on Alpha-Hydroxy-Beta-Amino Acid Derivatives of Bestatin. J.Med.Chem. V. 65 10098 2022.
ISSN: ISSN 0022-2623
PubMed: 35833347
DOI: 10.1021/ACS.JMEDCHEM.2C00904