Structure of PDB 7upg Chain A Binding Site BS01

Receptor Information

>7upg Chain A (length=75) Species: 9606 (Homo sapiens)

SVQIVYKPVDLSKVTSKCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKI
GSLDNITHVPGGGNKKIETHKLTFR

Ligand information

• Ligand ID: KDH
• InChI: InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
• InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
  CACTVS 3.341: Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4
  OpenEye OEToolkits 1.5.0: c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
  CACTVS 3.341: Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](Oc2c1)c4cc(O)c(O)c(O)c4
  ACDLabs 10.04: O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
• Formula: C22 H18 O11
• Name: (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate;
  (-)-Epigallocatechin-3-gallate;
  EGCG
• ChEMBL: CHEMBL297453
• DrugBank: DB12116
• ZINC: ZINC000003870412
• PDB chain: 7upg Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7upg Structure-based discovery of small molecules that disaggregate Alzheimer's disease tissue derived tau fibrils in vitro.
• Resolution: 3.8 Å
• Binding residue (original residue number in PDB): E338 K340
• Binding residue (residue number reindexed from 1): E34 K36
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0008017 microtubule binding
• GO:0015631 tubulin binding

External links

• PDB: RCSB:7upg, PDBe:7upg, PDBj:7upg
• PDBsum: 7upg
• PubMed: 36114178
• UniProt: P10636|TAU_HUMAN Microtubule-associated protein tau (Gene Name=MAPT)