Structure of PDB 3gn1 Chain C Binding Site BS02
Receptor Information
>3gn1 Chain C (length=248) Species:
5702
(Trypanosoma brucei brucei) [
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EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand ID
AX7
InChI
InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
InChIKey
JWYUFVNJZUSCSM-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
Nc1[nH]c2ccccc2n1
ACDLabs 10.04
n2c1ccccc1nc2N
OpenEye OEToolkits 1.5.0
c1ccc2c(c1)[nH]c(n2)N
Formula
C7 H7 N3
Name
1H-benzimidazol-2-amine
ChEMBL
CHEMBL305513
DrugBank
ZINC
ZINC000016889973
PDB chain
3gn1 Chain C Residue 271 [
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Receptor-Ligand Complex Structure
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PDB
3gn1
One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
F97 Y174
Binding residue
(residue number reindexed from 1)
F96 Y154
Annotation score
1
Binding affinity
MOAD
: 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 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:3gn1
,
PDBe:3gn1
,
PDBj:3gn1
PDBsum
3gn1
PubMed
19527033
UniProt
O76290
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