Zinc in PDB 8gh7: 142D6 Bound to BIR3-Xiap

All present enzymatic activity of 142D6 Bound to BIR3-Xiap:
2.3.2.27;

The structure of 142D6 Bound to BIR3-Xiap, PDB code: 8gh7 was solved by A.Garza-Granados, J.Mcguire, C.Baggio, M.Pellecchia, S.D.Pegan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.56 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.171, 55.15, 93.033, 90, 90, 90
R / Rfree (%)	17.8 / 20.9

The binding sites of Zinc atom in the 142D6 Bound to BIR3-Xiap (pdb code 8gh7). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the 142D6 Bound to BIR3-Xiap, PDB code: 8gh7:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the 142D6 Bound to BIR3-Xiap


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of 142D6 Bound to BIR3-Xiap within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:20.4 occ:1.00 NE2 A:HIS320 2.1 19.5 1.0 SG A:CYS303 2.3 20.4 1.0 SG A:CYS300 2.3 20.7 1.0 SG A:CYS327 2.3 18.9 1.0 CE1 A:HIS320 2.8 25.3 1.0 CB A:CYS327 3.1 20.3 1.0 CB A:CYS300 3.1 16.0 1.0 CB A:CYS303 3.3 20.9 1.0 CD2 A:HIS320 3.3 21.8 1.0 N A:CYS303 3.7 22.9 1.0 ND1 A:HIS320 4.0 19.6 1.0 CA A:CYS303 4.1 29.2 1.0 CG A:HIS320 4.3 21.4 1.0 CA A:CYS327 4.4 20.5 1.0 CA A:CYS300 4.6 15.1 1.0 CB A:HIS302 4.7 17.7 1.0 C A:HIS302 4.8 23.8 1.0 C A:CYS303 4.8 28.0 1.0 N A:GLY304 4.9 21.4 1.0 N A:HIS302 4.9 19.6 1.0 CB A:TYR324 5.0 20.5 1.0

Zinc binding site 2 out of 2 in the 142D6 Bound to BIR3-Xiap


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of 142D6 Bound to BIR3-Xiap within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:21.8 occ:1.00 NE2 B:HIS320 2.1 21.7 1.0 SG B:CYS303 2.3 21.4 1.0 SG B:CYS327 2.3 22.1 1.0 SG B:CYS300 2.3 21.6 1.0 CE1 B:HIS320 2.8 27.1 1.0 CB B:CYS327 3.1 23.9 1.0 CB B:CYS300 3.1 21.5 1.0 CB B:CYS303 3.2 22.5 1.0 CD2 B:HIS320 3.3 21.4 1.0 N B:CYS303 3.6 18.6 1.0 CA B:CYS303 4.0 25.1 1.0 ND1 B:HIS320 4.0 23.6 1.0 CG B:HIS320 4.3 22.0 1.0 CA B:CYS327 4.4 19.8 1.0 CA B:CYS300 4.5 15.4 1.0 CB B:HIS302 4.7 22.9 1.0 C B:HIS302 4.7 20.4 1.0 C B:CYS303 4.8 25.3 1.0 N B:HIS302 4.9 20.4 1.0 N B:GLY304 4.9 21.8 1.0 CB B:TYR324 5.0 21.1 1.0

P.Udompholkul, A.Garza-Granados, G.Alboreggia, C.Baggio, J.Mcguire, S.D.Pegan, M.Pellecchia. Characterization of A Potent and Orally Bioavailable Lys-Covalent Inhibitor of Apoptosis Protein (Iap) Antagonist. J.Med.Chem. V. 66 8159 2023.
ISSN: ISSN 0022-2623
PubMed: 37262387
DOI: 10.1021/ACS.JMEDCHEM.3C00467