Structure of PDB 1f2e Chain D Binding Site BS01

Receptor Information
>1f2e Chain D (length=201) Species: 13689 (Sphingomonas paucimobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLFISPGACSLAPHIALRETGADFEAVKVDLAVRKTEAGEDFLTVNPSG
KVPALTLDSGETLTENPAILLYIADQNPASGLAPAEGSLDRYRLLSRLSF
LGSEFHKAFVPLFAPATSDEAKAAAAESVKNHLAALDKELAGRDHYAGNA
FSVADIYLYVMLGWPAYVGIDMAAYPALGAYAGKIAQRPAVGAALKAEGL
A
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 chain1f2e Chain D Residue 210 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1f2e Properties of a Sphingomonad and Marine Bacterium Beta-Class Glutathione S-Transferases and Crystal Structure of the Former Complex with Glutathione
Resolution2.3 Å
Binding residue
(original residue number in PDB)
C10 R35 K51 V52 E65 N66
Binding residue
(residue number reindexed from 1)
C10 R35 K51 V52 E65 N66
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:1f2e, PDBe:1f2e, PDBj:1f2e
PDBsum1f2e
PubMed
UniProtO33705

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