Structure of PDB 4gf0 Chain B Binding Site BS01

Receptor Information
>4gf0 Chain B (length=186) Species: 314267 (Sulfitobacter sp. NAS-14.1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLYFTPGTISVAVAIAIEEAALPYQPVRVRVPALRLEDDTILTETGALL
DYVAAIAPKAGLVPTDPTAAAQMRSAMYYLASTMHVAHAHKMRGSRWAKQ
QSSFEDMTAQVPETMAACADFVESDILRGPYVLGEDFSLADPYLFVVCNW
LDGDGVDTAAYPKITTFMQQMTARASVAAVKDKGML
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 chain4gf0 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gf0 Crystal structure of glutahtione transferase homolog from sulfitobacter, TARGET EFI-501084, with bound glutathione
Resolution1.75 Å
Binding residue
(original residue number in PDB)		T11 I12 R52 V53 E66 T67 H106 R114
Binding residue
(residue number reindexed from 1)		T9 I10 R31 V32 E45 T46 H85 R93
Annotation score4
External links