Structure of PDB 5hfk Chain A Binding Site BS02

Receptor Information
>5hfk Chain A (length=207) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIDLYFAPTPNGHKITLFLEEAGLDYRLIKVDLGKGGQFRPEFLLISPNN
KIPAIVDHSPADGGEPLSLFESGAILLYLAEKTGLFLSHETRERAATLQW
LFWQVGGLGPMLGQNHHFNHAAPQTIPYAIERYQVETQRLYHVLNKRLEN
SPWLGGENYSIADIACWPWVNAWTRQRIDLAMYPAVKNWHERIRSRPATG
QALLKAQ
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 chain5hfk Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hfk Structure and function of YghU, a nu-class glutathione transferase related to YfcG from Escherichia coli.
Resolution1.551 Å
Binding residue
(original residue number in PDB)		T9 N11 Q38 K51 I52 E71 S72
Binding residue
(residue number reindexed from 1)		T9 N11 Q38 K51 I52 E71 S72
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T9
Catalytic site (residue number reindexed from 1) T9
Enzyme Commision number 1.11.1.-
1.8.4.-
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0015036 disulfide oxidoreductase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006979 response to oxidative stress
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5hfk, PDBe:5hfk, PDBj:5hfk
PDBsum5hfk
PubMed
UniProtP77526|YFCG_ECOLI Disulfide-bond oxidoreductase YfcG (Gene Name=yfcG)

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