Zinc in PDB 6qci: Structure of Xiap-BIR1 V86E Mutant

All present enzymatic activity of Structure of Xiap-BIR1 V86E Mutant:
2.3.2.27;

The structure of Structure of Xiap-BIR1 V86E Mutant, PDB code: 6qci was solved by L.Sorrentino, F.Cossu, M.Milani, E.Mastrangelo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.35 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	36.530, 72.700, 70.180, 90.00, 96.16, 90.00
R / Rfree (%)	26.4 / 30.3

The structure of Structure of Xiap-BIR1 V86E Mutant also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Zinc atom in the Structure of Xiap-BIR1 V86E Mutant (pdb code 6qci). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Structure of Xiap-BIR1 V86E Mutant, PDB code: 6qci:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Structure of Xiap-BIR1 V86E Mutant


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Xiap-BIR1 V86E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn101 b:32.8 occ:1.00 SG A:CYS90 2.2 34.3 1.0 NE2 A:HIS83 2.3 18.9 1.0 SG A:CYS63 2.3 22.8 1.0 SG A:CYS66 2.4 35.6 1.0 CB A:CYS66 3.1 27.8 1.0 CB A:CYS63 3.1 24.7 1.0 CE1 A:HIS83 3.2 20.1 1.0 CD2 A:HIS83 3.3 21.2 1.0 CB A:CYS90 3.4 42.0 1.0 N A:CYS66 3.7 29.3 1.0 CA A:CYS66 3.9 32.3 1.0 ND1 A:HIS83 4.3 18.2 1.0 CG A:HIS83 4.4 24.4 1.0 CA A:CYS63 4.6 25.3 1.0 CA A:CYS90 4.6 47.0 1.0 CB A:SER65 4.6 35.7 1.0 OG A:SER87 4.7 34.9 1.0 CB A:SER87 4.7 33.8 1.0 C A:SER65 4.7 31.0 1.0 C A:CYS66 4.8 38.4 1.0 CG1 A:ILE93 4.9 44.8 1.0 N A:SER65 4.9 35.5 1.0 N A:HIS67 4.9 37.3 1.0 CB A:PHE92 4.9 27.1 1.0 CA A:SER65 5.0 35.0 1.0

Zinc binding site 2 out of 4 in the Structure of Xiap-BIR1 V86E Mutant


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Xiap-BIR1 V86E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1500 b:45.7 occ:1.00 NE2 B:HIS83 2.1 27.8 1.0 SG B:CYS63 2.3 22.8 1.0 SG B:CYS90 2.4 32.2 1.0 SG B:CYS66 2.4 39.0 1.0 CB B:CYS63 3.0 23.9 1.0 CE1 B:HIS83 3.1 33.8 1.0 CD2 B:HIS83 3.2 37.6 1.0 CB B:CYS66 3.2 33.6 1.0 CB B:CYS90 3.6 32.0 1.0 N B:CYS66 3.8 28.2 1.0 CA B:CYS66 4.0 31.8 1.0 ND1 B:HIS83 4.2 38.7 1.0 CG B:HIS83 4.3 35.6 1.0 CA B:CYS63 4.5 26.6 1.0 OG B:SER87 4.7 43.9 1.0 CB B:SER87 4.7 41.5 1.0 CA B:CYS90 4.8 30.7 1.0 C B:CYS66 4.8 31.7 1.0 N B:HIS67 4.9 35.5 1.0 CB B:SER65 4.9 25.4 1.0 C B:SER65 4.9 29.6 1.0 CB B:PHE92 4.9 29.3 1.0 CG1 B:ILE93 5.0 35.2 1.0

Zinc binding site 3 out of 4 in the Structure of Xiap-BIR1 V86E Mutant


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structure of Xiap-BIR1 V86E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn101 b:67.2 occ:1.00 SG C:CYS63 1.9 80.9 1.0 NE2 C:HIS83 2.0 54.6 1.0 SG C:CYS66 2.2 78.9 1.0 CB C:CYS63 2.8 76.8 1.0 CE1 C:HIS83 3.0 58.4 1.0 CD2 C:HIS83 3.0 65.2 1.0 SG C:CYS90 3.0 0.1 1.0 CB C:CYS90 3.4 83.8 1.0 CB C:CYS66 3.6 71.3 1.0 ND1 C:HIS83 4.1 52.9 1.0 CG C:HIS83 4.1 56.2 1.0 N C:CYS66 4.2 58.0 1.0 CA C:CYS63 4.2 66.2 1.0 CG1 C:ILE93 4.3 66.1 1.0 CA C:CYS66 4.5 62.8 1.0 CA C:CYS90 4.9 79.6 1.0 CB C:SER87 5.0 50.8 1.0 CB C:ALA68 5.0 46.3 1.0

Zinc binding site 4 out of 4 in the Structure of Xiap-BIR1 V86E Mutant


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Structure of Xiap-BIR1 V86E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn101 b:70.5 occ:1.00 NE2 D:HIS83 2.0 35.8 1.0 SG D:CYS63 2.1 61.9 1.0 SG D:CYS66 2.2 78.5 1.0 SG D:CYS90 2.6 90.8 1.0 CD2 D:HIS83 2.9 36.6 1.0 CE1 D:HIS83 3.0 42.5 1.0 CB D:CYS63 3.1 65.3 1.0 CB D:CYS66 3.2 60.5 1.0 CB D:CYS90 3.6 84.2 1.0 N D:CYS66 3.9 57.8 1.0 CG D:HIS83 4.1 39.9 1.0 CA D:CYS66 4.1 52.6 1.0 ND1 D:HIS83 4.1 44.6 1.0 CB D:SER87 4.5 69.6 1.0 OG D:SER87 4.6 74.5 1.0 CA D:CYS63 4.6 58.8 1.0 C D:CYS66 4.8 51.3 1.0 CB D:ALA68 4.9 42.5 1.0 N D:HIS67 4.9 44.4 1.0 CA D:CYS90 5.0 80.3 1.0 CG1 D:ILE93 5.0 66.2 1.0

L.Sorrentino, F.Cossu, M.Milani, B.Malkoc, W.C.Huang, S.C.Tsay, J.Ru Hwu, E.Mastrangelo. Structure-Activity Relationship of NF023 Derivatives Binding to Xiap-BIR1. Chemistryopen V. 8 476 2019.
ISSN: ESSN 2191-1363
PubMed: 31011505
DOI: 10.1002/OPEN.201900059