Structure of PDB 2f8f Chain A Binding Site BS01
Receptor Information
>2f8f Chain A (length=203) Species:
6185
(Schistosoma haematobium) [
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DHIKVIFFNGRGRAESIRMTLVAAGVNYEDERISFQDWPKIKPTIPGGRL
PAVKITDNHGHVKWMVESLAIARYMAKKHHMMGGTEEEYYNVEKLIGQAE
DLEHEYYKTLMKPEEEKQKIIKEILNGKVPVLLDIICESLKASTGKLAVG
DKVTLADLVLIAVIDHVTDLDKEFLTGKYPEIHKHRENLLASSPRLAKYL
SDR
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
2f8f Chain A Residue 212 [
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Receptor-Ligand Complex Structure
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PDB
2f8f
Probing the Mechanism of GSH Activation in Schistosoma haematobium Glutathione-S-transferase by Site-directed Mutagenesis and X-ray Crystallography.
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
F11 R16 W41 K45 R52 L53 E70 S71
Binding residue
(residue number reindexed from 1)
F8 R13 W38 K42 R49 L50 E67 S68
Annotation score
4
Binding affinity
MOAD
: Kd=21uM
Enzymatic activity
Catalytic site (original residue number in PDB)
F10 R16 R21
Catalytic site (residue number reindexed from 1)
F7 R13 R18
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:2f8f
,
PDBe:2f8f
,
PDBj:2f8f
PDBsum
2f8f
PubMed
16777141
UniProt
P30113
|GST28_SCHHA Glutathione S-transferase class-mu 28 kDa isozyme
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