Zinc in PDB 8cgw: Insulin-Regulated Aminopeptidase (Irap) in Complex with An Allosteric Benzopyran-Based Inhibitor

All present enzymatic activity of Insulin-Regulated Aminopeptidase (Irap) in Complex with An Allosteric Benzopyran-Based Inhibitor:
3.4.11.3;

The structure of Insulin-Regulated Aminopeptidase (Irap) in Complex with An Allosteric Benzopyran-Based Inhibitor, PDB code: 8cgw was solved by A.Mpakali, E.Stratikos, P.Giastas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.36 / 3.03
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	68.377, 257.679, 73.494, 90, 110.44, 90
R / Rfree (%)	20.3 / 24.2

The binding sites of Zinc atom in the Insulin-Regulated Aminopeptidase (Irap) in Complex with An Allosteric Benzopyran-Based Inhibitor (pdb code 8cgw). 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 An Allosteric Benzopyran-Based Inhibitor, PDB code: 8cgw:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Insulin-Regulated Aminopeptidase (Irap) in Complex with An Allosteric Benzopyran-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 An Allosteric Benzopyran-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1101 b:58.6 occ:1.00 OE1 A:GLU487 2.1 115.9 1.0 NE2 A:HIS464 2.2 58.8 1.0 NE2 A:HIS468 2.2 73.2 1.0 OE2 A:GLU487 2.2 94.3 1.0 CD A:GLU487 2.4 72.9 1.0 CD2 A:HIS464 2.7 65.0 1.0 CE1 A:HIS468 2.8 70.0 1.0 CD2 A:HIS468 3.2 66.2 1.0 OE1 A:GLU431 3.3 71.9 1.0 CE1 A:HIS464 3.5 62.3 1.0 CG A:GLU487 3.9 60.4 1.0 ND1 A:HIS468 3.9 71.2 1.0 CD A:GLU431 3.9 66.6 1.0 OE1 A:GLU465 4.0 83.9 1.0 CG A:HIS464 4.0 50.3 1.0 CG A:HIS468 4.1 68.9 1.0 OE2 A:GLU431 4.2 80.2 1.0 ND1 A:HIS464 4.3 55.5 1.0 CB A:GLU487 4.5 52.0 1.0 CD A:GLU465 4.6 71.4 1.0 OE2 A:GLU465 4.6 77.1 1.0 CA A:GLU487 4.6 51.1 1.0 CB A:ALA490 4.7 30.6 1.0 CG A:GLU431 4.9 56.0 1.0

Zinc binding site 2 out of 2 in the Insulin-Regulated Aminopeptidase (Irap) in Complex with An Allosteric Benzopyran-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 An Allosteric Benzopyran-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1101 b:80.0 occ:1.00 OE1 B:GLU487 2.1 61.3 1.0 NE2 B:HIS468 2.2 94.3 1.0 OE2 B:GLU487 2.3 97.6 1.0 CE1 B:HIS464 2.4 56.5 1.0 CD B:GLU487 2.5 73.6 1.0 NE2 B:HIS464 2.8 46.9 1.0 CD2 B:HIS468 3.0 91.7 1.0 CE1 B:HIS468 3.0 94.2 1.0 OE1 B:GLU431 3.3 112.4 1.0 ND1 B:HIS464 3.5 54.2 1.0 ND1 B:HIS468 3.9 92.8 1.0 CD2 B:HIS464 4.0 39.8 1.0 CG B:HIS468 4.0 88.4 1.0 CD B:GLU431 4.0 108.8 1.0 CG B:GLU487 4.0 59.7 1.0 OE1 B:GLU465 4.3 103.7 1.0 CG B:HIS464 4.3 39.9 1.0 OE2 B:GLU431 4.4 112.3 1.0 CB B:GLU487 4.6 58.9 1.0 OE2 B:GLU465 4.6 103.7 1.0 CA B:GLU487 4.7 68.8 1.0 CG B:GLU431 4.8 101.9 1.0 CD B:GLU465 4.8 100.0 1.0 CB B:GLU431 4.9 96.3 1.0 O B:HIS464 4.9 78.0 1.0

A.Mpakali, I.Barla, L.Lu, K.M.Ramesh, N.Thomaidis, L.J.Stern, P.Giastas, E.Stratikos. Mechanisms of Allosteric Inhibition of Insulin-Regulated Aminopeptidase. J.Mol.Biol. 68449 2024.
ISSN: ESSN 1089-8638
PubMed: 38244767
DOI: 10.1016/J.JMB.2024.168449