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Zinc in PDB 5c7c: Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18

Protein crystallography data

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18, PDB code: 5c7c was solved by G.Chessari, I.M.Buck, J.E.H.Day, P.J.Day, A.Iqbal, C.N.Johnson, E.J.Lewis, V.Martins, D.Miller, M.Reader, D.C.Rees, S.J.Rich, E.Tamanini, M.Vitorino, G.A.Ward, P.A.Williams, G.Williams, N.E.Wilsher, A.J.-A.Woolford, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 58.87 / 2.32
Space group P 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 70.696, 70.696, 106.325, 90.00, 90.00, 90.00
R / Rfree (%) 22.3 / 28.6

Other elements in 5c7c:

The structure of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 (pdb code 5c7c). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18, PDB code: 5c7c:

Zinc binding site 1 out of 1 in 5c7c

Go back to Zinc Binding Sites List in 5c7c
Zinc binding site 1 out of 1 in the Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn401

b:24.9
occ:1.00
NE2 A:HIS320 2.2 24.9 1.0
SG A:CYS300 2.3 26.9 1.0
SG A:CYS303 2.3 23.9 1.0
SG A:CYS327 2.3 26.5 1.0
CE1 A:HIS320 3.0 24.8 1.0
CB A:CYS327 3.1 22.6 1.0
CB A:CYS300 3.1 24.6 1.0
CB A:CYS303 3.1 22.7 1.0
CD2 A:HIS320 3.2 23.3 1.0
N A:CYS303 3.5 25.0 1.0
CA A:CYS303 3.9 24.7 1.0
ND1 A:HIS320 4.2 25.8 1.0
CG A:HIS320 4.3 24.5 1.0
CB A:HIS302 4.4 23.6 1.0
CA A:CYS327 4.5 23.2 1.0
C A:HIS302 4.6 24.9 1.0
CA A:CYS300 4.6 24.2 1.0
CB A:TYR324 4.8 22.2 1.0
CA A:HIS302 4.8 24.8 1.0
C A:CYS303 4.8 24.6 1.0
N A:HIS302 4.9 25.1 1.0
N A:GLY304 5.0 24.5 1.0
CB A:TYR329 5.0 23.1 1.0

Reference:

G.Chessari, I.M.Buck, J.E.Day, P.J.Day, A.Iqbal, C.N.Johnson, E.J.Lewis, V.Martins, D.Miller, M.Reader, D.C.Rees, S.J.Rich, E.Tamanini, M.Vitorino, G.A.Ward, P.A.Williams, G.Williams, N.E.Wilsher, A.J.Woolford. Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of A Non-Alanine Lead Series with Dual Activity Against CIAP1 and Xiap. J.Med.Chem. V. 58 6574 2015.
ISSN: ISSN 0022-2623
PubMed: 26218264
DOI: 10.1021/ACS.JMEDCHEM.5B00706
Page generated: Sun Oct 27 13:54:41 2024

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