Structure of PDB 6er5 Chain A Binding Site BS02

Receptor Information
>6er5 Chain A (length=488) Species: 5671 (Leishmania infantum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSRAYDLVVLGAGSGGLEAGWNAAVTHKKKVAVVDVQATHGPPLFAALGG
TCVNVGCVPKKLMVTGAQYMDLIRESGGFGWEMDRESLCPNWKTLIAAKN
KVVNSINESYKSMFADTEGLSFHMGFGALQDAHTVVVRKSEDPHSDVLET
LDTEYILIATGSWPTRLGVPGDEFCITSNEAFYLEDAPKRMLCVGGGYIA
VEFAGIFNGYKPCGGYVDLCYRGDLILRGFDTEVRKSLTKQLGANGIRVR
TNLNPTKITKNEDGSNHVHFNDGTEEDYDQVMLAIGRVPRSQALQLDKAG
VRTGKNGAVQVDAYSKTSVDNIYAIGDVTNRVMLTPVAINEGAAFVETVF
GGKPRATDHTKVACAVFSIPPIGTCGMTEEEAAKNYETVAVYASSFTPLM
HNISGSKHKEFMIRIITNESNGEVLGVHMLGDSAPEIIQSVGICMKMGAK
ISDFHSTIGVHPTSAEELCSMRTPAYFYESGKRVEKLS
Ligand information
Ligand IDBVN
InChIInChI=1S/C22H27N3O5/c1-3-24(4-2)15-16-30-22(27)18-5-9-19(10-6-18)23-14-13-21(26)17-7-11-20(12-8-17)25(28)29/h5-12,23H,3-4,13-16H2,1-2H3
InChIKeyGUFSHTOIIPHZRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc(cc2)[N+]([O-])=O)cc1
OpenEye OEToolkits 2.0.7CCN(CC)CCOC(=O)c1ccc(cc1)NCCC(=O)c2ccc(cc2)[N+](=O)[O-]
FormulaC22 H27 N3 O5
Name2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3-oxopropyl)amino)benzoate
ChEMBL
DrugBank
ZINCZINC000008782981
PDB chain6er5 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6er5 Identification and binding mode of a novel Leishmania Trypanothione reductase inhibitor from high throughput screening.
Resolution3.37 Å
Binding residue
(original residue number in PDB)		Y221 R222 R228 I285
Binding residue
(residue number reindexed from 1)		Y221 R222 R228 I285
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C52 C57 K60 Y198 E202 H461 E466 E485 K486
Catalytic site (residue number reindexed from 1) C52 C57 K60 Y198 E202 H461 E466 E485 K486
Enzyme Commision number 1.8.1.12: trypanothione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004362 glutathione-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:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0034599 cellular response to oxidative stress
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6er5, PDBe:6er5, PDBj:6er5
PDBsum6er5
PubMed30475811
UniProtA4HSF7

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