BioLiP

Structure of PDB 3gn2 Chain A

Receptor sequence

>3gn2A (length=249) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence]

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

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)	R13 D142 Y155 K159
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	A	R14 I15 Y34 H35 N36 S37 D62 L63 N93 A94 S95 T126 L159 K178 P204 V206 S207	R13 I14 Y33 H34 N35 S36 D61 L62 N92 A93 S94 T116 L140 K159 P185 V187 S188
BS02	AX8	A	F97 D161 M163 C168 F171 Y174 G205 W221 L263	F96 D142 M144 C149 F152 Y155 G186 W202 L244	MOAD: Ki=0.4uM BindingDB: Ki=400nM
BS03	AX8	A	H267 A268	H248 A249	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