Structure of PDB 5lxp Chain A Binding Site BS01

Receptor Information

>5lxp Chain A (length=182) Species: 9606 (Homo sapiens)

DMKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSY
QAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRYGKGTYFAVNA
NYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDL
YDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK

Ligand information

• Ligand ID: 7AG
• InChI: InChI=1S/C24H28N6O3/c1-17(18-7-3-2-4-8-18)15-30-16-21(28-29-30)14-26-22(31)11-6-12-23(32)27-20-10-5-9-19(13-20)24(25)33/h2-5,7-10,13,16-17H,6,11-12,14-15H2,1H3,(H2,25,33)(H,26,31)(H,27,32)/t17-/m0/s1
• InChIKey: SWMTYUKJYOOTOO-KRWDZBQOSA-N
• SMILES:
  CACTVS 3.385: C[CH](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3
  CACTVS 3.385: C[C@@H](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3
  OpenEye OEToolkits 2.0.5: CC(Cn1cc(nn1)CNC(=O)CCCC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3
  OpenEye OEToolkits 2.0.5: C[C@@H](Cn1cc(nn1)CNC(=O)CCCC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3
• Formula: C24 H28 N6 O3
• Name: ~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide
• ZINC: ZINC000584905210
• PDB chain: 5lxp Chain A Residue 1901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lxp Small Molecule Microarray Based Discovery of PARP14 Inhibitors.
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): H1682 G1683 Y1714 A1716 Y1721 S1722 T1726 Y1727
• Binding residue (residue number reindexed from 1): H72 G73 Y95 A97 Y102 S103 T107 Y108
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.76uM
  PDBbind-CN: -logKd/Ki=6.12,IC50=0.76uM

Enzymatic activity

• Enzyme Commision number: 2.4.2.-

Gene Ontology

Molecular Function

• GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

External links

• PDB: RCSB:5lxp, PDBe:5lxp, PDBj:5lxp
• PDBsum: 5lxp
• PubMed: 27918638
• UniProt: Q460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)