Structure of PDB 4nev Chain A

Receptor sequence

>4nevA (length=485) [Search protein sequence]

AFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCV
NVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAV
LDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQA
DHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEF
AGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNE
NPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKL
TPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNK
PRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNI
SGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISD
FYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLP

3D structure

PDB

4nev Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.

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)	S11 L45 C49 C54 K57 G82 S83 F195 E199 I336 G456 H458 E463 E482 K483
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 W126 G127 T160 G161 R287 R290 G326 D327 M333 L334 T335	I7 G8 G10 S11 G12 V31 D32 V33 A43 A44 G47 T48 C49 G53 C54 K57 W123 G124 T157 G158 R284 R287 G323 D324 M330 L331 T332
BS02	2JR	A	W21 S109 M113 D116	W18 S106 M110 D113	MOAD: Ki=12uM

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:4nev, PDBe:4nev, PDBj:4nev
PDBsum	4nev
PubMed	24788386
UniProt	Q389T8

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