Structure of PDB 5ebk Chain B Binding Site BS01

Receptor Information
>5ebk Chain B (length=487) Species: 5671 (Leishmania infantum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAYDLVVLGAGSGGLEAGWNAAVTHKKKVAVVDVQATHGPPLFAALGGT
CVNVGCVPKKLMVTGAQYMDLIRESGGFGWEMDRESLCPNWKTLIAAKNK
VVNSINESYKSMFADTEGLSFHMGFGALQDAHTVVVRKSEDPHSDVLETL
DTEYILIATGSWPTRLGVPGDEFCITSNEAFYLEDAPKRMLCVGGGYIAV
EFAGIFNGYKPCGGYVDLCYRGDLILRGFDTEVRKSLTKQLGANGIRVRT
NLNPTKITKNEDGSNHVHFNDGTEEDYDQVMLAIGRVPRSQALQLDKAGV
RTGKNGAVQVDAYSKTSVDNIYAIGDVTNRVMLTPVAINEGAAFVETVFG
GKPRATDHTKVACAVFSIPPIGTCGMTEEEAAKNYETVAVYASSFTPLMH
NISGSKHKEFMIRIITNESNGEVLGVHMLGDSAPEIIQSVGICMKMGAKI
SDFHSTIGVHPTSAEELCSMRTPAYFYESGKRVEKLS
Ligand information
Ligand IDRDS
InChIInChI=1S/C14H16ClN3OS/c1-3-9(2)19-13-8-12(16)17-14(18-13)20-11-6-4-5-10(15)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18)/t9-/m1/s1
InChIKeyYBCXWCRIGXVZRG-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCC(C)Oc1cc(nc(n1)Sc2cccc(c2)Cl)N
CACTVS 3.385CC[C@@H](C)Oc1cc(N)nc(Sc2cccc(Cl)c2)n1
OpenEye OEToolkits 2.0.4CC[C@@H](C)Oc1cc(nc(n1)Sc2cccc(c2)Cl)N
CACTVS 3.385CC[CH](C)Oc1cc(N)nc(Sc2cccc(Cl)c2)n1
FormulaC14 H16 Cl N3 O S
Name6-sec-Butoxy-2-[(3-chlorophenyl)sulfanyl]-4-pyrimidinamine
ChEMBL
DrugBank
ZINC
PDB chain5ebk 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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PDB5ebk Inhibition of Leishmania infantum trypanothione reductase by diaryl sulfide derivatives.
Resolution3.51 Å
Binding residue
(original residue number in PDB)		L399 H461 E466
Binding residue
(residue number reindexed from 1)		L398 H460 E465
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) L47 C51 C56 K59 Y197 E201 G458 H460 E465 E484 K485
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:5ebk, PDBe:5ebk, PDBj:5ebk
PDBsum5ebk
PubMed28098499
UniProtA4HSF7

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