Structure of PDB 7put Chain C Binding Site BS01

Receptor Information
>7put Chain C (length=540) Species: 6279 (Brugia malayi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADAVFKSACEERILLAYDMTKVVNLFSKYNETVNTVRVSNDAVKDILEIV
GWPSMPLIFVKGNCCGGFKELYQLEESGFLNEWLKEHEYDLAIVGGGSGG
LAAAKEAVRLGKKVVCLDFVKPSAMGTTWGLGGTCVNVGCIPKKLMHQAA
LLGEYIEDAKKFGWEIPEGNWHQLKNAVQNHIASLNWGYRVQLKEKSVTY
MNSYATFTGSHELSVKNKKGKVEKVTADRFLIAVGLRPRFPDVPGALECC
ISSDDLFSLPYNPGKTLCVYVSLECAGFLKGIGNDVTVMVRLRGFDQDMA
ERIKKHMTERGVKFVQYERLKKPTDSEPGMIRVHTEDNTVLMAIGRDAMT
DDLGLDVVGVNRAKSGKIIGRREQSVSCPYVYAIGDVLYGSPELTPVAIQ
AGKVLMRRLFTGSSELTEYDKIPTTVFTPLEYGSCGLSEYSAIQKYGKEN
INVYHNVFIPLEYAVTERKEKTHCYCKLICLKNEQDLILGFHILTPNAGE
ITQGFAIALKFDAKKADFDRLIGIHPTVAENFTTLTLVKE
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7put Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7put Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V112 G115 S116 G117 D136 F137 V138 T152 C153 G157 C158 K161 Y226 V256 G257 Y295 R392 G431 D432 L440 T441
Binding residue
(residue number reindexed from 1)		V94 G97 S98 G99 D118 F119 V120 T134 C135 G139 C140 K143 Y204 V234 G235 Y270 R346 G385 D386 L394 T395
Annotation score2
Enzymatic activity
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0004791 thioredoxin-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:0045454 cell redox homeostasis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7put, PDBe:7put, PDBj:7put
PDBsum7put
PubMed35276442
UniProtA0A1I9G0T9

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