Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T15739 Target Info
Target Name Cellular tumor antigen p53 (TP53)
Synonyms Tumor suppressor p53; Phosphoprotein p53; P53; Antigen NY-CO-13
Target Type Clinical trial Target
Gene Name TP53
UniProt ID
P53_HUMAN
Ligand General Information  Top
Ligand Name Nicotinamide-Adenine-Dinucleotide Ligand Info
Canonical SMILES C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
InChI 1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey BAWFJGJZGIEFAR-NNYOXOHSSA-N
PubChem Compound ID 5892
Drug Binding Sites of Target  Top
PDB ID: 2H4H      Sir2 H116Y mutant-p53 peptide-NAD
Method X-ray diffraction Resolution 1.99 Å Mutation Yes [1]
PDB Sequence
SRHKLMF
Residue
Distance (Å)
MET13
4.718
Residue
Distance (Å)
PDB ID: 4BUZ      SIR2 COMPLEX STRUCTURE MIXTURE OF EX-527 INHIBITOR AND REACTION PRODUCTS OR OF REACTION SUBSTRATES P53 PEPTIDE AND NAD
Method X-ray diffraction Resolution 1.90 Å Mutation No [2]
PDB Sequence
RHKLMF
Residue
Distance (Å)
MET384
4.781
Residue
Distance (Å)
References  Top
REF 1 Insights into the sirtuin mechanism from ternary complexes containing NAD+ and acetylated peptide. Structure. 2006 Aug;14(8):1231-40.
REF 2 Ex-527 inhibits Sirtuins by exploiting their unique NAD+-dependent deacetylation mechanism. Proc Natl Acad Sci U S A. 2013 Jul 23;110(30):E2772-81.

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