Structure of PDB 4f1q Chain B Binding Site BS01

Receptor Information

>4f1q Chain B (length=179) Species: 9606 (Homo sapiens)

QNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKK
KTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGGKGTYFAVNAN
YSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHIVPPSKNPQNPTDLYDT
VTDNVHHPSLFVAFYDYQAYPEYLITFRK

Ligand information

• Ligand ID: 0RZ
• InChI: InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
• InChIKey: GNFSYBNDPOBXLJ-SNAWJCMRSA-N
• SMILES:
  CACTVS 3.370: NC(=O)c1cccc(NC(=O)/C=C/C(O)=O)c1
  ACDLabs 12.01: O=C(Nc1cc(ccc1)C(=O)N)\C=C\C(=O)O
  CACTVS 3.370: NC(=O)c1cccc(NC(=O)C=CC(O)=O)c1
  OpenEye OEToolkits 1.7.6: c1cc(cc(c1)NC(=O)C=CC(=O)O)C(=O)N
  OpenEye OEToolkits 1.7.6: c1cc(cc(c1)NC(=O)/C=C/C(=O)O)C(=O)N
• Formula: C11 H10 N2 O4
• Name: (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
• ChEMBL: CHEMBL2179988
• ZINC: ZINC000000116510
• PDB chain: 4f1q Chain B Residue 1802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4f1q Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): H1601 G1602 Y1633 Y1640 S1641 Y1646
• Binding residue (residue number reindexed from 1): H68 G69 Y94 Y101 S102 Y107
• Annotation score: 1
• Binding affinity: BindingDB: IC50=>20000nM,Kd=11200nM

Enzymatic activity

• Enzyme Commision number: 2.4.2.-

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:4f1q, PDBe:4f1q, PDBj:4f1q
• PDBsum: 4f1q
• PubMed: 22823910
• UniProt: Q460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)