Structure of PDB 3gn1 Chain D Binding Site BS02

Receptor Information
>3gn1 Chain D (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 IDAX7
InChIInChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
InChIKeyJWYUFVNJZUSCSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1[nH]c2ccccc2n1
ACDLabs 10.04n2c1ccccc1nc2N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)N
FormulaC7 H7 N3
Name1H-benzimidazol-2-amine
ChEMBLCHEMBL305513
DrugBank
ZINCZINC000016889973
PDB chain3gn1 Chain D Residue 270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gn1 One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F97 Y174
Binding residue
(residue number reindexed from 1)		F96 Y156
Annotation score1
Binding affinityMOAD: Ki=288uM
BindingDB: Ki=288000nM
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 ?
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:3gn1, PDBe:3gn1, PDBj:3gn1
PDBsum3gn1
PubMed19527033
UniProtO76290

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