Structure of PDB 4ntd Chain A Binding Site BS01

Receptor Information
>4ntd Chain A (length=318) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGFTHEGGIDVVVIGAGAGGLNAALVLARARRRVVLVDSGAPRNAPSAHM
QGFLSRDGMAPSALLETGRAEVSGYGAEFIRGEVDDVEREGEDDAPRFTV
RLVGGVALSTRRVVVATGLRDELPDIPGVRERWGKDLLHCPYCHGYEVSD
QPLGVLGTSPGAVRHALLLRQWSDDVVLFRHGLELTDDDRRALSARQVPV
IEGTVKRLVVEDDRLRGVELAEDSGVARSTVFVVPRMVPRDGLLTALGCE
RGADGWIATDRSGLTSVPGVWAVGNVVDPRALVVSSAGMGSAAAFALNHQ
LVDEDVASAVRAAARTVA
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain4ntd Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ntd Flavoenzyme-Catalyzed Formation of Disulfide Bonds in Natural Products
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R43 H139 C140 P141 Y142 P279
Binding residue
(residue number reindexed from 1)		R43 H139 C140 P141 Y142 P279
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ntd, PDBe:4ntd, PDBj:4ntd
PDBsum4ntd
PubMed24446392
UniProtE2PZ87

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