Structure of PDB 2wp5 Chain A

Receptor sequence

>2wp5A (length=488) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence]

HMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALG
GTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAK
NEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKE
RLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFI
SVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEI
MTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNV
GVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTV
FGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPL
MHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNA
KISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKL

3D structure

PDB

2wp5 Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography.

Chain

Resolution

2.8 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)	S15 L49 C53 C58 K61 G86 S87 F199 E203 I340 G460 H462 E467 E486 K487
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 G15 V34 D35 V36 A46 A47 G50 T51 C52 G56 C57 K60 G125 W126 G127 T160 G161 I199 R287 R290 G326 D327 M333 L334 T335	I11 G12 G14 S15 G16 V35 D36 V37 A47 A48 G51 T52 C53 G57 C58 K61 G126 W127 G128 T161 G162 I200 R288 R291 G327 D328 M334 L335 T336
BS02	WP5	A	S14 L17 E18 W21 Y110 M113	S15 L18 E19 W22 Y111 M114

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:2wp5, PDBe:2wp5, PDBj:2wp5
PDBsum	2wp5
PubMed	21851087
UniProt	Q389T8

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