Structure of PDB 3c8e Chain A Binding Site BS02

Receptor Information
>3c8e Chain A (length=284) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYQPAKVWTWDKSAGGAFANINRPVSGPTHEKTLPVGKHPLQLYSLGTPN
GQKVTIMLEELLALGVTGAEYDAWLIRIGDGDQFSSGFVEVNPNSKIPAL
RDHTHNPPIRVFESGSILLYLAEKFGYFLPQDLAKRTETMNWLFWLQGAA
PFLGGGFGHFYHYAPVKIEYAINRFTMEAKRLLDVLDKQLAQHKFVAGDE
YTIADMAIWPWFGNVVLGGVYDAAEFLDAGSYKHVQRWAKEVGERPAVKR
GRIVNRTNGPLNEQLHERHDASDFETNTEDKRQG
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 A Residue 290 [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)		F22 N26 T52 N54 P155 G158 W215
Binding residue
(residue number reindexed from 1)		F18 N22 T48 N50 P151 G154 W211
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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