Structure of PDB 4apn Chain A Binding Site BS03

Receptor Information
>4apn 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 IDJV0
InChIInChI=1S/C25H30N2S2/c1-4-20-5-9-23(10-6-20)27-19(2)22(18-26-13-15-29-16-14-26)17-25(27)21-7-11-24(28-3)12-8-21/h5-12,17H,4,13-16,18H2,1-3H3
InChIKeyNFXQXSBKNGTIEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1ccc(cc1)n2c(C)c(CN3CCSCC3)cc2c4ccc(SC)cc4
ACDLabs 12.01S(c1ccc(cc1)c3cc(c(n3c2ccc(cc2)CC)C)CN4CCSCC4)C
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)n2c(c(cc2c3ccc(cc3)SC)CN4CCSCC4)C
FormulaC25 H30 N2 S2
Name4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine
ChEMBLCHEMBL1277380
DrugBank
ZINCZINC000064437103
PDB chain4apn Chain B Residue 1491 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4apn Inhibition of Leishmania Infantum Trypanothione Reductase by Azole-Based Compounds: A Comparative Analysis with its Physiological Substrate by X-Ray Crystallography.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L17 E18
Binding residue
(residue number reindexed from 1)		L17 E18
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L48 C52 C57 K60 Y198 E202 G459 H461 E466 E485 K486
Catalytic site (residue number reindexed from 1) L48 C52 C57 K60 Y198 E202 G459 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:4apn, PDBe:4apn, PDBj:4apn
PDBsum4apn
PubMed23733388
UniProtA4HSF7

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