Structure of PDB 5jcj Chain D Binding Site BS02

Receptor Information
>5jcj Chain D (length=248) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
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 D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5jcj Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174 V206 L208 L209 W221
Binding residue
(residue number reindexed from 1)		S94 F96 Y154 V186 L188 L189 W201
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 D141 Y154 K158
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

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