BioLiP

Structure of PDB 3gn2 Chain C

Receptor sequence

>3gn2C (length=248) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence]

APAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKER
SNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPL
VGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

3D structure

PDB

3gn2 One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening.

Chain

Resolution

1.6 Å

3D
structure

Catalytic site residues are labeled in the structure
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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	?

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	NAP	C	R14 I15 Y34 H35 N36 S37 D62 L63 N93 A94 S95 T126 L159 K178 P204 V206 S207	R12 I13 Y32 H33 N34 S35 D60 L61 N91 A92 S93 T115 L139 K158 P184 V186 S187
BS02	AX8	C	F97 D161 M163 C168 F171 Y174 G205 W221 L263	F95 D141 M143 C148 F151 Y154 G185 W201 L243	MOAD: Ki=0.4uM BindingDB: Ki=400nM

Gene Ontology

	Molecular Function
GO:0000166	nucleotide binding
GO:0016491	oxidoreductase activity
GO:0047040	pteridine reductase activity

View graph for
Molecular Function

PDB	RCSB:3gn2, PDBe:3gn2, PDBj:3gn2
PDBsum	3gn2
PubMed	19527033
UniProt	O76290