Structure of PDB 4nev Chain B

Receptor sequence

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

KAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTC
VNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEA
VLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQ
ADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVE
FAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTN
ENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVK
LTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGN
KPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHN
ISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKIS
DFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKL

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)	S12 L46 C50 C55 K58 G83 S84 F196 E200 I337 G457 H459 E464 E483 K484
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	B	I10 G11 G13 S14 G15 V34 D35 A46 A47 G50 T51 C52 G56 C57 K60 W126 G127 T160 G161 F198 R287 R290 G326 D327 M333 L334 T335	I8 G9 G11 S12 G13 V32 D33 A44 A45 G48 T49 C50 G54 C55 K58 W124 G125 T158 G159 F196 R285 R288 G324 D325 M331 L332 T333
BS02	2JR	B	E18 W21 S109 G112 M113	E16 W19 S107 G110 M111	MOAD: Ki=12uM
BS03	2JR	B	P42 Y183	P40 Y181	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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