Structure of PDB 5k6a Chain C Binding Site BS02

Receptor Information
>5k6a Chain C (length=238) 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
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSKDKWRRKVPLGRR
EASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand ID6QT
InChIInChI=1S/C15H12O4/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-7,15-17H,8H2/t15-/m1/s1
InChIKeyFTDCCBIDVVGONG-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(cc(c1)O)[C@H]2CC(=O)c3cc(ccc3O2)O
CACTVS 3.385Oc1cccc(c1)[CH]2CC(=O)c3cc(O)ccc3O2
CACTVS 3.385Oc1cccc(c1)[C@H]2CC(=O)c3cc(O)ccc3O2
OpenEye OEToolkits 2.0.5c1cc(cc(c1)O)C2CC(=O)c3cc(ccc3O2)O
FormulaC15 H12 O4
Name(2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one
ChEMBL
DrugBank
ZINC
PDB chain5k6a 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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PDB5k6a Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F97 Y174 V206 W221
Binding residue
(residue number reindexed from 1)		F96 Y154 V186 W191
Annotation score1
Binding affinityMOAD: ic50=31uM
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:5k6a, PDBe:5k6a, PDBj:5k6a
PDBsum5k6a
PubMed28282886
UniProtO76290

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