Structure of PDB 8pf5 Chain B Binding Site BS01

Receptor Information
>8pf5 Chain B (length=490) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAAL
GGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAA
KNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVK
ERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGF
ISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIE
IMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGN
VGVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDT
VFGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTP
LMHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLN
AKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLP
Ligand information
Ligand IDYJK
InChIInChI=1S/C35H38Cl2FN4O3/c36-31-14-10-28(23-32(31)37)25-42(20-4-7-26-5-2-1-3-6-26)21-18-41(19-22-42)35(44)40-24-30-13-15-33(45-30)34(43)39-17-16-27-8-11-29(38)12-9-27/h1-3,5-6,8-15,23H,4,7,16-22,24-25H2,(H,39,43)(H,40,44)
InChIKeyHKQZNXHCKAHUIF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(CCNC(=O)c2oc(CNC(=O)N3CC[N](CCCc4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)cc2)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC[N]2(CCN(CC2)C(=O)NCc3ccc(o3)C(=O)NCCc4ccc(cc4)F)Cc5ccc(c(c5)Cl)Cl
FormulaC35 H38 Cl2 F N4 O3
Name4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8pf5 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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PDB8pf5 Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		E18 V58 K61 L62 I106
Binding residue
(residue number reindexed from 1)		E20 V60 K63 L64 I108
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.1.12: trypanothione-disulfide reductase.
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:8pf5, PDBe:8pf5, PDBj:8pf5
PDBsum8pf5
PubMed38164929
UniProtQ389T8

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