Structure of PDB 6rx6 Chain C Binding Site BS02

Receptor Information
>6rx6 Chain C (length=244) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKER
SNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPL
VQKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPEEEKDKWRRK
VPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDKMK
InChIInChI=1S/C24H30N8O4/c1-36-23(35)16-7-10-31(11-8-16)22(34)15-3-5-18(6-4-15)32(9-2-12-33)14-17-13-27-21-19(28-17)20(25)29-24(26)30-21/h3-6,13,16,33H,2,7-12,14H2,1H3,(H4,25,26,27,29,30)
InChIKeyNKRKEQBTIYLTPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c(n3)c(nc(n4)N)N
CACTVS 3.385COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3
FormulaC24 H30 N8 O4
Namemethyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate
ChEMBLCHEMBL5171609
DrugBank
ZINC
PDB chain6rx6 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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PDB6rx6 Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
Resolution1.11 Å
Binding residue
(original residue number in PDB)		R14 S95 F97 Y174 L208 P210 W221
Binding residue
(residue number reindexed from 1)		R12 S93 F95 Y154 L188 P190 W197
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R12 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:6rx6, PDBe:6rx6, PDBj:6rx6
PDBsum6rx6
PubMed35675511
UniProtO76290

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