Structure of PDB 7pvj Chain A Binding Site BS02

Receptor Information
>7pvj Chain A (length=577) Species: 6279 (Brugia malayi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLADAVFKSACEERILLAYADYNPDMTKVVNLFSKYNETVNTVRVSNDAV
KDILEIVGWPSMPLIFVKGNCCGGFKELYQLEESGFLNEWLKEHEYDLAI
VGGGSGGLAAAKEAVRLGKKVVCLDFVKPSAMGTTWGLGGTCVNVGCIPK
KLMHQAALLGEYIEDAKKFGWEIPEGAIKLNWHQLKNAVQNHIASLNWGY
RVQLKEKSVTYMNSYATFTGSHELSVKNKKGKVEKVTADRFLIAVGLRPR
FPDVPGALECCISSDDLFSLPYNPGKTLCVGASYVSLECAGFLKGIGNDV
TVMVRSVLLRGFDQDMAERIKKHMTERGVKFVQCVPIKYERLKKPTDSEP
GMIRVHTMQEDEDGTKEVTEDFNTVLMAIGRDAMTDDLGLDVVGVNRAKS
GKIIGRREQSVSCPYVYAIGDVLYGSPELTPVAIQAGKVLMRRLFTGSSE
LTEYDKIPTTVFTPLEYGSCGLSEYSAIQKYGKENINVYHNVFIPLEYAV
TERKEKTHCYCKLICLKNEQDLILGFHILTPNAGEITQGFAIALKFDAKK
ADFDRLIGIHPTVAENFTTLTLVKEDG
Ligand information
Ligand IDATR
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyYPTPYQSAVGGMFN-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
FormulaC10 H16 N5 O13 P3
Name2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBankDB02363
ZINCZINC000013523101
PDB chain7pvj Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		R316 S317 R321 V346 I390
Binding residue
(residue number reindexed from 1)		R305 S306 R310 V335 I379
Annotation score3
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7pvj, PDBe:7pvj, PDBj:7pvj
PDBsum7pvj
PubMed35276442
UniProtA0A1I9G0T9

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