Structure of PDB 4clr Chain B Binding Site BS02

Receptor Information
>4clr Chain B (length=250) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDFDB
InChIInChI=1S/C7H8N4O/c1-3-2-9-5-4(3)6(12)11-7(8)10-5/h2H,1H3,(H4,8,9,10,11,12)
InChIKeyAYVRAXSWHNOEEQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c2c(cnc2N=C(N)N1)C
OpenEye OEToolkits 1.7.6Cc1c[nH]c2c1C(=O)NC(=N2)N
CACTVS 3.385Cc1c[nH]c2N=C(N)NC(=O)c12
FormulaC7 H8 N4 O
Name2-amino-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
ChEMBLCHEMBL3318499
DrugBank
ZINCZINC000032203833
PDB chain4clr Chain B Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4clr Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174 P210
Binding residue
(residue number reindexed from 1)		S94 F96 Y156 P192
Annotation score1
Binding affinityMOAD: Ki=7.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D143 Y156 K160
Enzyme Commision number 1.5.1.33: pteridine reductase.
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:4clr, PDBe:4clr, PDBj:4clr
PDBsum4clr
PubMed25007262
UniProtO76290

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