Structure of PDB 7put Chain A Binding Site BS02

Receptor Information
>7put Chain A (length=578) 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
KKADFDRLIGIHPTVAENFTTLTLVKED
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 chain7put Chain A Residue 606 [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)		R261 A293 S294 R316 R321 I390 G391
Binding residue
(residue number reindexed from 1)		R252 A284 S285 R307 R312 I381 G382
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

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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