Structure of PDB 4e8h Chain C Binding Site BS01

Receptor Information
>4e8h Chain C (length=216) Species: 7091 (Bombyx mori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMPVQPIKLYYLPPSPPCRAVMMTARVLELDLHLITTNIMNGEHMTPEYL
KMNPQHTIPTMDDNGFILWESRAIQTYLVNAYGKDDSLYPKNPRQRAIID
QRLNFDLGTLYLRYLNLYTPILFRGEAYDQEKADKFDEALGWLNTFLDGR
PFVAGENMTVADITIVVTITNIDAFGYDFSSHENIAKWFERTKKMLEPYG
YDEIDVTGAKMLASFL
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 chain4e8h Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e8h Structural of Bombyx mori glutathione transferase BmGSTD1 complex with GTT
Resolution2.12 Å
Binding residue
(original residue number in PDB)		S14 P16 H43 H55 T56 I57 E69 S70
Binding residue
(residue number reindexed from 1)		S15 P17 H44 H56 T57 I58 E70 S71
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S14
Catalytic site (residue number reindexed from 1) S15
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
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:4e8h, PDBe:4e8h, PDBj:4e8h
PDBsum4e8h
PubMed
UniProtO61996

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