Structure of PDB 6lcb Chain A Binding Site BS01

Receptor Information

>6lcb Chain A (length=82) Species: 9606 (Homo sapiens)

NIVTVTLNMERHHFLGISIVGIYIGSIMKGGAVAADGRIEPGDMLLQVND
VNFENMSNDDAVRVLREIVSQTGPISLTVAKA

Ligand information

• Ligand ID: E83
• InChI: InChI=1S/C23H19N3O6S/c1-15(27)21(22(28)16-8-3-2-4-9-16)25-24-17-10-7-11-18(14-17)33(31,32)26-20-13-6-5-12-19(20)23(29)30/h2-14,24,26H,1H3,(H,29,30)/b25-21+
• InChIKey: SOWABNTWBBBOPH-NJNXFGOHSA-N
• SMILES:
  CACTVS 3.385: CC(=O)C(=N\Nc1cccc(c1)[S](=O)(=O)Nc2ccccc2C(O)=O)/C(=O)c3ccccc3
  CACTVS 3.385: CC(=O)C(=NNc1cccc(c1)[S](=O)(=O)Nc2ccccc2C(O)=O)C(=O)c3ccccc3
  OpenEye OEToolkits 2.0.7: CC(=O)C(=NNc1cccc(c1)S(=O)(=O)Nc2ccccc2C(=O)O)C(=O)c3ccccc3
  OpenEye OEToolkits 2.0.7: CC(=O)/C(=N\Nc1cccc(c1)S(=O)(=O)Nc2ccccc2C(=O)O)/C(=O)c3ccccc3
• Formula: C23 H19 N3 O6 S
• Name: 2-[[3-[(2E)-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
• PDB chain: 6lcb Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6lcb Crystal structure of human Dishevelled1 PDZ domain with its inhibitor NPL3009
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): F261 L262 G263 I264 L321 R322 V325
• Binding residue (residue number reindexed from 1): F14 L15 G16 I17 L65 R66 V69
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0016055 Wnt signaling pathway

External links

• PDB: RCSB:6lcb, PDBe:6lcb, PDBj:6lcb
• PDBsum: 6lcb
• UniProt: O14640|DVL1_HUMAN Segment polarity protein dishevelled homolog DVL-1 (Gene Name=DVL1)