Structure of PDB 2wov Chain B

Receptor sequence

>2wovB (length=486) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence]

SKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGT
CVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNE
AVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERL
QADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISV
EFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMT
NENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGV
KLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFG
NKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMH
NISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKI
SDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKL

3D structure

PDB

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

Chain

Resolution

2.5 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)	S13 L47 C51 C56 K59 G84 S85 F197 E201 I338 G458 H460 E465 E484 K485
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	NDP	B	K60 G196 G197 F198 I199 E202 Y221 R222 R228 I285 G286 R287 M333 A365 F367	K59 G195 G196 F197 I198 E201 Y220 R221 R227 I284 G285 R286 M332 A364 F366
BS02	FAD	B	G11 G13 S14 G15 V34 D35 V36 A46 G50 T51 C52 G56 C57 K60 W126 G127 T160 G161 I199 R287 R290 G326 D327 M333 L334 T335	G10 G12 S13 G14 V33 D34 V35 A45 G49 T50 C51 G55 C56 K59 W125 G126 T159 G160 I198 R286 R289 G325 D326 M332 L333 T334

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:2wov, PDBe:2wov, PDBj:2wov
PDBsum	2wov
PubMed	21851087
UniProt	Q389T8

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