Structure of PDB 7p0x Chain C Binding Site BS01

Receptor Information
>7p0x Chain C (length=550) Species: 6279 (Brugia malayi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADAVFKSACEERILLAYPDMTKVVNLFSKYNETVNTVRVSNDAVKDILEI
VGWPSMPLIFVKGNCCGELYSGFLNEWLKEHEYDLAIVGGGSGGLAAAKE
AVRLGKKVVCLDFVKPSAMGTTWGLGGTCVNVGCIPKKLMHQAALLGEYI
EDAKKFGWEIPEGAIKLNWHQLKNAVQNHIASLNWGYRVQLKEKSVTYMN
SYATFTGSHELSVKNKKGKVEKVTADRFLIAVGLRPRFPDVPGALECCIS
SDDLFSLPYNPGKTLCVGASYVSLECAGFLKGIGNDVTVMVRSVLLRGFD
QDMAERIKKHMTERGVKFVQCVPIKYERLKKPTDSEPGMIRVTEDFNTVL
MAIGRDAMTDDLGLDVVGVNRAKSGKIIGRREQSVSCPYVYAIGDVLYGS
PELTPVAIQAGKVLMRRLFTGSSELTEYDKIPTTVFTPLEYGSCGLSEYS
AIQKYGKENINVYHNVFIPLEYAVTERKEKTHCYCKLICLKNEQDLILGF
HILTPNAGEITQGFAIALKFDAKKADFDRLIGIHPTVAENFTTLTLVKED
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 chain7p0x 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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PDB7p0x Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		V112 D136 F137 T152 C153 G157 C158 K161 Y226 A227 V256 Y295 V296 R392 G431 D432 E439 L440 T441
Binding residue
(residue number reindexed from 1)		V88 D112 F113 T128 C129 G133 C134 K137 Y202 A203 V232 Y271 V272 R355 G394 D395 E402 L403 T404
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:7p0x, PDBe:7p0x, PDBj:7p0x
PDBsum7p0x
PubMed35276442
UniProtA0A1I9G0T9

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