Structure of PDB 3gn1 Chain C

Receptor sequence
>3gn1C (length=248) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
3D structure
PDB3gn1 One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening.
ChainC
Resolution2.0 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 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 H33 Y34 H35 N36 S37 D62 L63 N93 A94 S95 T126 L159 C160 D161 K178 P204 G205 V206 S207 R13 I14 H32 Y33 H34 N35 S36 D61 L62 N92 A93 S94 T116 L139 C140 D141 K158 P184 G185 V186 S187
BS02 AX7 C F97 Y174 F96 Y154 MOAD: Ki=288uM
BindingDB: Ki=288000nM
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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