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Structure of PDB 5jdc Chain A Binding Site BS02

Receptor Information
>5jdc 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 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 A 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 L208 L209 P210 W221
Binding residue
(residue number reindexed from 1)		F96 D142 M144 C149 L189 L190 P191 W202
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 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

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