Structure of PDB 6rx0 Chain D Binding Site BS02

Receptor Information

>6rx0 Chain D (length=247) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAF
SLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKW
RRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: KM5
• InChI: InChI=1S/C23H28N8O3/c1-3-30(13-16-12-26-20-18(27-16)19(24)28-23(25)29-20)17-6-4-14(5-7-17)21(32)31-10-8-15(9-11-31)22(33)34-2/h4-7,12,15H,3,8-11,13H2,1-2H3,(H4,24,25,26,28,29)
• InChIKey: OTZWZUHDCONCKN-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC
  CACTVS 3.385: CCN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC
• Formula: C23 H28 N8 O3
• Name: methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-ethyl-amino]phenyl]carbonylpiperidine-4-carboxylate
• ChEMBL: CHEMBL5180552
• PDB chain: 6rx0 Chain D Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rx0 Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): R14 S95 F97 P99 F171 Y174 P210 M213 W221
• Binding residue (residue number reindexed from 1): R13 S94 F96 P98 F150 Y153 P189 M192 W200
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D140 Y153 K157

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:6rx0, PDBe:6rx0, PDBj:6rx0
• PDBsum: 6rx0
• PubMed: 35675511
• UniProt: O76290