Structure of PDB 3c8e Chain B Binding Site BS01

Receptor Information
>3c8e Chain B (length=283) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YQPAKVWTWDKSAGGAFANINRPVSGPTHEKTLPVGKHPLQLYSLGTPNG
QKVTIMLEELLALGVTGAEYDAWLIRIGDGDQFSSGFVEVNPNSKIPALR
DHTHNPPIRVFESGSILLYLAEKFGYFLPQDLAKRTETMNWLFWLQGAAP
FLGGGFGHFYHYAPVKIEYAINRFTMEAKRLLDVLDKQLAQHKFVAGDEY
TIADMAIWPWFGNVVLGGVYDAAEFLDAGSYKHVQRWAKEVGERPAVKRG
RIVNRTNGPLNEQLHERHDASDFETNTEDKRQG
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 chain3c8e Chain B Residue 289 [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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PDB3c8e Structure and Function of YghU, a Nu-Class Glutathione Transferase Related to YfcG from Escherichia coli.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		T52 N54 Q87 K100 I101 E117 S118
Binding residue
(residue number reindexed from 1)		T47 N49 Q82 K95 I96 E112 S113
Annotation score4
Binding affinityMOAD: Kd=0.07mM
PDBbind-CN: -logKd/Ki=4.15,Kd=0.07mM
Enzymatic activity
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:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3c8e, PDBe:3c8e, PDBj:3c8e
PDBsum3c8e
PubMed21222452
UniProtQ46845|YGHU_ECOLI Disulfide-bond oxidoreductase YghU (Gene Name=yghU)

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