Structure of PDB 7pvj Chain B Binding Site BS01

Receptor Information
>7pvj Chain B (length=577) Species: 6279 (Brugia malayi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGSLADAVFKSACEERILLAYADYNPDMTKVVNLFSKYNETVNTVRVSND
AVKDILEIVGWPSMPLIFVKGNCCGGFKELYQLEESGFLNEWLKEHEYDL
AIVGGGSGGLAAAKEAVRLGKKVVCLDFVKPSAMGTTWGLGGTCVNVGCI
PKKLMHQAALLGEYIEDAKKFGWEIPEGAIKLNWHQLKNAVQNHIASLNW
GYRVQLKEKSVTYMNSYATFTGSHELSVKNKKGKVEKVTADRFLIAVGLR
PRFPDVPGALECCISSDDLFSLPYNPGKTLCVGASYVSLECAGFLKGIGN
DVTVMVRSVLLRGFDQDMAERIKKHMTERGVKFVQCVPIKYERLKKPTDS
EPGMIRVHTMQEDEDGTKEVTEDFNTVLMAIGRDAMTDDLGLDVVGVNRA
KSGKIIGRREQSVSCPYVYAIGDVLYGSPELTPVAIQAGKVLMRRLFTGS
SELTEYDKIPTTVFTPLEYGSCGLSEYSAIQKYGKENINVYHNVFIPLEY
AVTERKEKTHCYCKLICLKNEQDLILGFHILTPNAGEITQGFAIALKFDA
KKADFDRLIGIHPTVAENFTTLTLVKE
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 chain7pvj Chain B 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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PDB7pvj Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G115 S116 L135 D136 F137 V138 T152 G157 C158 K161 Y226 A227 V256 Y295 V296 R392 D432 L440 T441
Binding residue
(residue number reindexed from 1)		G106 S107 L126 D127 F128 V129 T143 G148 C149 K152 Y217 A218 V247 Y286 V287 R383 D423 L431 T432
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:7pvj, PDBe:7pvj, PDBj:7pvj
PDBsum7pvj
PubMed35276442
UniProtA0A1I9G0T9

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