Structure of PDB 2wpf Chain A

Receptor sequence

>2wpfA (length=490) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence]

SHMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAAL
GGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAA
KNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVK
ERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGF
ISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIE
IMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGN
VGVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDT
VFGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTP
LMHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLN
AKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLP

3D structure

PDB

2wpf Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography.

Chain

Resolution

1.9 Å

3D
structure

Catalytic site residues are labeled in the structure
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Enzymatic activity

Catalytic site (original residue number in PDB)	S14 L48 C52 C57 K60 G85 S86 F198 E202 I339 G459 H461 E466 E485 K486
Catalytic site (residue number reindexed from 1)	S16 L50 C54 C59 K62 G87 S88 F200 E204 I341 G461 H463 E468 E487 K488
Enzyme Commision number	1.8.1.12: trypanothione-disulfide 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	FAD	A	I10 G11 G13 S14 V34 D35 V36 A46 A47 G50 T51 C52 G56 C57 K60 W126 G127 T160 G161 F198 I199 R287 R290 G326 D327 M333 L334 T335	I12 G13 G15 S16 V36 D37 V38 A48 A49 G52 T53 C54 G58 C59 K62 W128 G129 T162 G163 F200 I201 R289 R292 G328 D329 M335 L336 T337
BS02	WPF	A	S14 L17 E18 W21 Y110 M113 F114	S16 L19 E20 W23 Y112 M115 F116	MOAD: ic50=0.23uM

Gene Ontology

	Molecular Function
GO:0000166	nucleotide binding
GO:0004791	thioredoxin-disulfide reductase (NADPH) activity
GO:0015036	disulfide oxidoreductase activity
GO:0015042	trypanothione-disulfide reductase (NADPH) activity
GO:0016491	oxidoreductase activity
GO:0016668	oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0046872	metal ion binding
GO:0050660	flavin adenine dinucleotide binding

	Biological Process
GO:0045454	cell redox homeostasis
GO:0098869	cellular oxidant detoxification

	Cellular Component
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0020015	glycosome
GO:0097014	ciliary plasm

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:2wpf, PDBe:2wpf, PDBj:2wpf
PDBsum	2wpf
PubMed	21851087
UniProt	Q389T8

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