Structure of PDB 2wd8 Chain A

Receptor sequence
>2wd8A (length=249) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
3D structure
PDB2wd8 One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening.
ChainA
Resolution2.1 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 1.5.1.33: pteridine reductase.
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 S207 R13 I14 Y33 H34 N35 S36 D61 L62 N92 A93 S94 T116 L140 K159 P185 S188
BS02 VGF A F97 D161 M163 C168 F171 Y174 G205 V206 W221 L263 F96 D142 M144 C149 F152 Y155 G186 V187 W202 L244 MOAD: Kd=10.6uM
BindingDB: Ki=7nM
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:2wd8, PDBe:2wd8, PDBj:2wd8
PDBsum2wd8
PubMed19527033
UniProtO76290

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