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
PDB3gn2 One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening.
ChainA
Resolution1.6 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
External links
PDB RCSB:3gn2, PDBe:3gn2, PDBj:3gn2
PDBsum3gn2
PubMed19527033
UniProtO76290

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