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Zinc in PDB 5m6n: Small Molecule Inhibitors of Iap

Protein crystallography data

The structure of Small Molecule Inhibitors of Iap, PDB code: 5m6n was solved by P.A.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.12 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 30.745, 70.130, 119.034, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 20.3

Other elements in 5m6n:

The structure of Small Molecule Inhibitors of Iap also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Small Molecule Inhibitors of Iap (pdb code 5m6n). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Small Molecule Inhibitors of Iap, PDB code: 5m6n:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5m6n

Go back to Zinc Binding Sites List in 5m6n
Zinc binding site 1 out of 2 in the Small Molecule Inhibitors of Iap


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Small Molecule Inhibitors of Iap within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1001

b:20.0
occ:1.00
NE2 A:HIS320 2.0 17.6 1.0
SG A:CYS327 2.3 17.1 1.0
SG A:CYS300 2.3 17.0 1.0
SG A:CYS303 2.3 18.8 1.0
CE1 A:HIS320 2.8 16.7 1.0
CB A:CYS327 3.0 14.6 1.0
CB A:CYS300 3.1 13.6 1.0
CD2 A:HIS320 3.3 18.1 1.0
CB A:CYS303 3.3 15.6 1.0
N A:CYS303 3.6 17.7 1.0
CA A:CYS303 4.0 15.7 1.0
ND1 A:HIS320 4.1 18.8 1.0
CG A:HIS320 4.3 18.0 1.0
CA A:CYS327 4.4 15.3 1.0
CA A:CYS300 4.6 15.2 1.0
CB A:CYS302 4.6 18.1 1.0
C A:CYS302 4.8 21.7 1.0
CB A:PHE324 4.8 18.4 1.0
C A:CYS303 4.8 20.7 1.0
N A:CYS302 4.9 19.2 1.0

Zinc binding site 2 out of 2 in 5m6n

Go back to Zinc Binding Sites List in 5m6n
Zinc binding site 2 out of 2 in the Small Molecule Inhibitors of Iap


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Small Molecule Inhibitors of Iap within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1001

b:22.0
occ:1.00
NE2 B:HIS320 2.0 16.2 1.0
SG B:CYS327 2.3 19.1 1.0
SG B:CYS303 2.4 20.7 1.0
SG B:CYS300 2.4 20.1 1.0
CE1 B:HIS320 2.8 17.0 1.0
CB B:CYS300 3.1 17.5 1.0
CB B:CYS327 3.1 16.1 1.0
CD2 B:HIS320 3.2 18.2 1.0
CB B:CYS303 3.2 18.9 1.0
N B:CYS303 3.7 18.6 1.0
ND1 B:HIS320 4.0 18.0 1.0
CA B:CYS303 4.0 19.4 1.0
CG B:HIS320 4.2 17.9 1.0
CA B:CYS327 4.5 16.8 1.0
CB B:CYS302 4.5 19.2 1.0
CA B:CYS300 4.6 18.7 1.0
CB B:PHE324 4.7 19.5 1.0
C B:CYS302 4.7 22.2 1.0
C B:CYS303 4.9 22.8 1.0
CD2 B:PHE324 4.9 19.4 1.0
N B:CYS302 5.0 19.6 1.0
CA B:CYS302 5.0 19.7 1.0

Reference:

E.Tamanini, I.M.Buck, G.Chessari, E.Chiarparin, J.E.H.Day, M.Frederickson, C.M.Griffiths-Jones, K.Hearn, T.D.Heightman, A.Iqbal, C.N.Johnson, E.J.Lewis, V.Martins, T.Peakman, M.Reader, S.J.Rich, G.A.Ward, P.A.Williams, N.E.Wilsher. Discovery of A Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (CIAP1) and X-Linked Inhibitor of Apoptosis Protein (Xiap). J. Med. Chem. V. 60 4611 2017.
ISSN: ISSN 1520-4804
PubMed: 28492317
DOI: 10.1021/ACS.JMEDCHEM.6B01877
Page generated: Sun Oct 27 21:51:18 2024

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