Structure of PDB 1oe7 Chain B Binding Site BS01
Receptor Information
>1oe7 Chain B (length=203) Species:
6185
(Schistosoma haematobium) [
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HIKVIYFNGRGRAESIRMTLVAAGVNYEDERISFQDWPKIKPTIPGGRLP
AVKITDNHGHVKWMVESLAIARYMAKKHHMMGGTEEEYYNVEKLIGQAED
LEHEYYKTLMKPEEEKQKIIKEILNGKVPVLLDIICESLKASTGKLAVGD
KVTLADLVLIAVIDHVTDLDKEFLTGKYPEIHKHRENLLASSPRLAKYLS
DRA
Ligand information
Ligand ID
GSH
InChI
InChI=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
InChIKey
RWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370
N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Formula
C10 H17 N3 O6 S
Name
GLUTATHIONE
ChEMBL
CHEMBL1543
DrugBank
DB00143
ZINC
ZINC000003830891
PDB chain
1oe7 Chain B Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
1oe7
Crystal Structure of the 28 kDa Glutathione S-Transferase from Schistosoma Haematobium
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
F11 R16 W41 K45 R52 L53 E70 S71
Binding residue
(residue number reindexed from 1)
F7 R12 W37 K41 R48 L49 E66 S67
Annotation score
4
Binding affinity
MOAD
: 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)
Y6 R12 R17
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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1oe7
,
PDBe:1oe7
,
PDBj:1oe7
PDBsum
1oe7
PubMed
12939136
UniProt
P30114
|GST28_SCHBO Glutathione S-transferase class-mu 28 kDa isozyme
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