Structure of PDB 5jcx Chain D Binding Site BS02

Receptor Information

>5jcx Chain D (length=249) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: CC6
• InChI: InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
• InChIKey: WCNLFPKXBGWWDS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccccc3O)O
  OpenEye OEToolkits 2.0.4: c1ccc(c(c1)C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O
  ACDLabs 12.01: OC=2C(=O)c1c(O)cc(cc1OC=2c3ccccc3O)O
• Formula: C15 H10 O6
• Name: 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one
• ChEMBL: CHEMBL503168
• ZINC: ZINC000006095498
• PDB chain: 5jcx Chain D Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jcx Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
• Resolution: 1.43 Å
• Binding residue (original residue number in PDB): F97 Y174 L209 P210 W221
• Binding residue (residue number reindexed from 1): F96 Y155 L190 P191 W202
• Annotation score: 1
• Binding affinity: MOAD: ic50~60uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D142 Y155 K159

Gene Ontology

Molecular Function

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

External links

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