Structure of PDB 6rb5 Chain A

Receptor sequence

>6rb5A (length=490) Species: 5691 (Trypanosoma brucei) [Search protein sequence]

HMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALG
GTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAK
NEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKE
RLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFI
SVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEI
MTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNV
GVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTV
FGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPL
MHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNA
KISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLPD

3D structure

PDB

6rb5 Spiro-containing derivatives show antiparasitic activity against Trypanosoma brucei through inhibition of the trypanothione reductase enzyme.

Chain

Resolution

1.977 Å

3D
structure

Catalytic site residues are labeled in the structure
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Enzymatic activity

Catalytic site (original residue number in PDB)	C52 C57 K60 F198 E202 H461 E466 E485 K486
Catalytic site (residue number reindexed from 1)	C53 C58 K61 F199 E203 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 D35 V36 A46 A47 G50 T51 C52 G56 C57 K60 W126 G127 T160 F198 I199 R287 R290 G326 D327 M333 L334 T335	I11 G12 G14 S15 G16 D36 V37 A47 A48 G51 T52 C53 G57 C58 K61 W127 G128 T161 F199 I200 R288 R291 G327 D328 M334 L335 T336
BS02	JWZ	A	E18 W21 I106 S109 Y110 M113	E19 W22 I107 S110 Y111 M114	MOAD: ic50=3.5uM
BS03	JWZ	A	L73 G85 S86 V88 K89 P213	L74 G86 S87 V89 K90 P214	MOAD: ic50=3.5uM

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:6rb5, PDBe:6rb5, PDBj:6rb5
PDBsum	6rb5
PubMed	32437349
UniProt	Q389T8

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