Structure of PDB 5jcj Chain B Binding Site BS02

Receptor Information

>5jcj Chain B (length=248) Species: 5702 (Trypanosoma brucei brucei)

MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNK
ERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPT
PLVKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: 6JM
• InChI: InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H
• InChIKey: BXPBSBBFPNTFFT-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Oc1ccc2OC(=C(O)C(=O)c2c1)c3ccc(O)c(O)c3
  OpenEye OEToolkits 2.0.4: c1cc(c(cc1C2=C(C(=O)c3cc(ccc3O2)O)O)O)O
  ACDLabs 12.01: c1c(O)c(O)ccc1C=3Oc2ccc(O)cc2C(C=3O)=O
• Formula: C15 H10 O6
• Name: 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one
• ChEMBL: CHEMBL1224325
• ZINC: ZINC000000008662
• PDB chain: 5jcj Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jcj Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
• Resolution: 1.76 Å
• Binding residue (original residue number in PDB): S95 F97 Y174 V206 L208 W221
• Binding residue (residue number reindexed from 1): S95 F97 Y154 V186 L188 W201
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R14 D141 Y154 K158

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0047040 pteridine reductase activity

External links

• PDB: RCSB:5jcj, PDBe:5jcj, PDBj:5jcj
• PDBsum: 5jcj
• PubMed: 27411733
• UniProt: O76290