Structure of PDB 5jcj Chain A Binding Site BS02

Receptor Information
>5jcj Chain A (length=249) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand ID6JM
InChIInChI=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
InChIKeyBXPBSBBFPNTFFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc2OC(=C(O)C(=O)c2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 2.0.4c1cc(c(cc1C2=C(C(=O)c3cc(ccc3O2)O)O)O)O
ACDLabs 12.01c1c(O)c(O)ccc1C=3Oc2ccc(O)cc2C(C=3O)=O
FormulaC15 H10 O6
Name2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one
ChEMBLCHEMBL1224325
DrugBank
ZINCZINC000000008662
PDB chain5jcj Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5jcj Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174 L208 L209 W221
Binding residue
(residue number reindexed from 1)		S94 F96 Y155 L189 L190 W202
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.42,IC50=38uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D142 Y155 K159
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0047040 pteridine reductase activity

View graph for
Molecular Function
External links
PDB RCSB:5jcj, PDBe:5jcj, PDBj:5jcj
PDBsum5jcj
PubMed27411733
UniProtO76290

[Back to BioLiP]