Structure of PDB 1oe8 Chain B Binding Site BS01

Receptor Information
>1oe8 Chain B (length=205) Species: 6185 (Schistosoma haematobium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDHIKVIYFNGRGRAESIRMTLVAAGVNYEDERISFQDWPKIKPTIPGGR
LPAVKITDNHGHVKWMVESLAIARYMAKKHHMMGGTEEEYYNVEKLIGQA
EDLEHEYYKTLMKPEEEKQKIIKEILNGKVPVLLDIICESLKASTGKLAV
GDKVTLADLVLIAVIDHVTDLDKEFLTGKYPEIHKHRENLLASSPRLAKY
LSDRA
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 chain1oe8 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1oe8 Crystal Structure of the 28 kDa Glutathione S-Transferase from Schistosoma Haematobium
Resolution1.65 Å
Binding residue
(original residue number in PDB)		R16 W41 K45 R52 L53 E70 S71
Binding residue
(residue number reindexed from 1)		R14 W39 K43 R50 L51 E68 S69
Annotation score4
Binding affinityMOAD: Kd=9uM
PDBbind-CN: -logKd/Ki=5.52,Kd=3uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y10 R16 R21
Catalytic site (residue number reindexed from 1) Y8 R14 R19
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1oe8, PDBe:1oe8, PDBj:1oe8
PDBsum1oe8
PubMed12939136
UniProtP30114|GST28_SCHBO Glutathione S-transferase class-mu 28 kDa isozyme

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