Structure of PDB 5jdc Chain C Binding Site BS02

Receptor Information
>5jdc Chain C (length=239) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAF
SLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLPEEKDKWRRKVPL
GRRSAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand ID6JP
InChIInChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
InChIKeyAIONOLUJZLIMTK-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1ccc(cc1O)C2CC(=O)c3c(cc(cc3O2)O)O
ACDLabs 12.01C1C(Oc2c(C1=O)c(cc(O)c2)O)c3ccc(c(c3)O)OC
OpenEye OEToolkits 2.0.4COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
CACTVS 3.385COc1ccc(cc1O)[CH]2CC(=O)c3c(O)cc(O)cc3O2
CACTVS 3.385COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
FormulaC16 H14 O6
Name(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
ChEMBLCHEMBL399121
DrugBankDB01094
ZINCZINC000000039092
PDB chain5jdc Chain C 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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PDB5jdc Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		F97 D161 M163 C168 L209 P210
Binding residue
(residue number reindexed from 1)		F96 D140 M142 C147 L187 P188
Annotation score1
Binding affinityMOAD: ic50=104.2uM
PDBbind-CN: -logKd/Ki=3.98,IC50=104.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D140 Y153 K157
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:5jdc, PDBe:5jdc, PDBj:5jdc
PDBsum5jdc
PubMed27411733
UniProtO76290

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