Structure of PDB 3mak Chain A Binding Site BS01

Receptor Information
>3mak Chain A (length=208) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDFYYLPGSSPCRSVIMTAKAVGVELNKKLLNLQAGEHLKPEFLKINPQH
TIPTLVDNGFALWESRAIQVYLVEKYGKTDSLYPKCPKKRAVINQRLYFD
MGTLYQSFANYYYPQVFAKAPADPEAFKKIEAAFEFLNTFLEGQDYAAGD
SLTVADIALVATVSTFEVAKFEISKYANVNRWYENAKKVTPGWEENWAGC
LEFKKYFE
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 chain3mak Chain A Residue 210 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mak Structural evidence for conformational changes of Delta class glutathione transferases after ligand binding
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S10 P12 H39 H51 T52 I53 E65 S66
Binding residue
(residue number reindexed from 1)		S9 P11 H38 H50 T51 I52 E64 S65
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S10
Catalytic site (residue number reindexed from 1) S9
Enzyme Commision number 2.5.1.18: glutathione transferase.
4.5.1.1: DDT-dehydrochlorinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0016740 transferase activity
GO:0016829 lyase activity
GO:0018833 DDT-dehydrochlorinase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0009636 response to toxic substance
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3mak, PDBe:3mak, PDBj:3mak
PDBsum3mak
PubMed22475449
UniProtP20432|GSTD1_DROME Glutathione S-transferase D1 (Gene Name=GstD1)

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