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 2'-O-Acetyl adenosine-5-diphosphoribose Ligand Info
Canonical SMILES CC(=O)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI 1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
InChIKey BFNOPXRXIQJDHO-DLFWLGJNSA-N
PubChem Compound ID 447049
Drug Binding Sites of Target  Top
PDB ID: 4BV2      CRYSTAL STRUCTURE OF SIR2 IN COMPLEX WITH THE INHIBITOR EX-527, 2'-O-ACETYL-ADP-RIBOSE AND DEACETYLATED P53-PEPTIDE
Method X-ray diffraction Resolution 3.30 Å Mutation No [1]
PDB Sequence
HKKLM
Residue
Distance (Å)
LYS3
2.483
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 [1]
PDB Sequence
RHKLMF
Residue
Distance (Å)
MET384
4.670
Residue
Distance (Å)
References  Top
REF 1 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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