Structure of PDB 4cl8 Chain B Binding Site BS01

Receptor Information
>4cl8 Chain B (length=251) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A
Ligand information
Ligand IDOZJ
InChIInChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20)
InChIKeyGUABVUFADFGUJA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O
CACTVS 3.385Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1
ACDLabs 12.01O=Cc3cccc(c2c(C#N)c1c(nc(nc1n2)N)N)c3
FormulaC14 H10 N6 O
Name2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBLCHEMBL3318211
DrugBank
ZINCZINC000263620479
PDB chain4cl8 Chain B Residue 1168 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cl8 Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S95 F97 C168 Y174 G205
Binding residue
(residue number reindexed from 1)		S94 F96 C151 Y157 G188
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D144 Y157 K161
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:4cl8, PDBe:4cl8, PDBj:4cl8
PDBsum4cl8
PubMed25007262
UniProtO76290

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