Structure of PDB 1b4q Chain A Binding Site BS01

Receptor Information
>1b4q Chain A (length=105) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQEFVNSKIQPGKVVVFIKPTCPYSRRAQEILSQLPIKQGLLEFVDITAT
NHTNEIQDYLQQLTGARTVPRVFIGKDSIGGSSDLVSLQQSGELLTRLKQ
IGALQ
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 chain1b4q Chain A Residue 106 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b4q Reactivity of the human thioltransferase (glutaredoxin) C7S, C25S, C78S, C82S mutant and NMR solution structure of its glutathionyl mixed disulfide intermediate reflect catalytic specificity.
ResolutionN/A
Binding residue
(original residue number in PDB)		C22 Y24 R67 T68 V69 G81 S82 S83
Binding residue
(residue number reindexed from 1)		C22 Y24 R67 T68 V69 G81 S82 S83
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015038 glutathione disulfide oxidoreductase activity
GO:0017080 sodium channel regulator activity
Biological Process
GO:0015949 nucleobase-containing small molecule interconversion
GO:0045838 positive regulation of membrane potential
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1b4q, PDBe:1b4q, PDBj:1b4q
PDBsum1b4q
PubMed9860827
UniProtP35754|GLRX1_HUMAN Glutaredoxin-1 (Gene Name=GLRX)

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