Structure of PDB 2hnl Chain A Binding Site BS01

Receptor Information
>2hnl Chain A (length=202) Species: 6282 (Onchocerca volvulus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QMEKYTLTYFNGRGRAEVIRLLFALANVSYEDNRITRDEWKYLKPRTPFG
HVPMLNVSGNVLGESHAIELLLGGRFGLLGTNDWEEAKIMAVVLNIDELF
QKLIPWTHEKNTTKKAELFRNLSESDVMPFLGRYEKFLKESTTGHIVGNK
VSVADLTVFNMLMTLDDEVKLEEYPQLASFVNKIGQMPGIKEWIKKRPKT
YF
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 chain2hnl Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hnl Structure of the extracellular glutathione S-transferase OvGST1 from the human pathogenic parasite Onchocerca volvulus.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R38 W63 K67 H74 V75 E87 S88
Binding residue
(residue number reindexed from 1)		R15 W40 K44 H51 V52 E64 S65
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y32 R38 R43
Catalytic site (residue number reindexed from 1) Y9 R15 R20
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
View graph for
Biological Process
External links
PDB RCSB:2hnl, PDBe:2hnl, PDBj:2hnl
PDBsum2hnl
PubMed18258257
UniProtP46434|GST1_ONCVO Glutathione S-transferase 1 (Fragment) (Gene Name=GST1)

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