Structure of PDB 4clh Chain B

Receptor sequence

>4clhB (length=251) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A

3D structure

• PDB: 4clh Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
• Chain: B
• Resolution: 1.85 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D144 Y157 K161
• 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	B	R14 I15 Y34 H35 N36 S37 D62 L63 N93 A94 S95 T126 L159 C160 K178 P204 G205 S207	R13 I14 Y33 H34 N35 S36 D61 L62 N92 A93 S94 T116 L142 C143 K161 P187 G188 S190
BS02	W8G	B	R14 S95 F97 Y174 L208 P210	R13 S94 F96 Y157 L191 P193	MOAD: Ki=8.6uM
BS03	W8G	B	F97 D161 C168 F171 G205 L209 W221	F96 D144 C151 F154 G188 L192 W204	MOAD: Ki=8.6uM

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0047040 pteridine reductase activity

External links

• PDB: RCSB:4clh, PDBe:4clh, PDBj:4clh
• PDBsum: 4clh
• PubMed: 25007262
• UniProt: O76290