Structure of PDB 5k6a Chain A Binding Site BS02

Receptor Information

>5k6a Chain A (length=248) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: 6QT
• InChI: InChI=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
• InChIKey: FTDCCBIDVVGONG-OAHLLOKOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: c1cc(cc(c1)O)[C@H]2CC(=O)c3cc(ccc3O2)O
  CACTVS 3.385: Oc1cccc(c1)[CH]2CC(=O)c3cc(O)ccc3O2
  CACTVS 3.385: Oc1cccc(c1)[C@H]2CC(=O)c3cc(O)ccc3O2
  OpenEye OEToolkits 2.0.5: c1cc(cc(c1)O)C2CC(=O)c3cc(ccc3O2)O
• Formula: C15 H12 O4
• Name: (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one
• PDB chain: 5k6a Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5k6a Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): S95 F97 Y174 V206 P210 W221
• Binding residue (residue number reindexed from 1): S94 F96 Y154 V186 P190 W201
• Annotation score: 1
• Binding affinity: MOAD: ic50=31uM
  PDBbind-CN: -logKd/Ki=4.51,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

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0047040 pteridine reductase activity

External links

• PDB: RCSB:5k6a, PDBe:5k6a, PDBj:5k6a
• PDBsum: 5k6a
• PubMed: 28282886
• UniProt: O76290