Structure of PDB 4gf0 Chain A Binding Site BS01

Receptor Information
>4gf0 Chain A (length=208) Species: 314267 (Sulfitobacter sp. NAS-14.1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVMLTLYFTPGTISVAVAIAIEEAALPYQPVRVDFATAEQTKPDYLAINP
KGRVPALRLEDDTILTETGALLDYVAAIAPKAGLVPTDPTAAAQMRSAMY
YLASTMHVAHAHKMRGSRWAKQQSSFEDMTAQVPETMAACADFVESDILR
GPYVLGEDFSLADPYLFVVCNWLDGDGVDTAAYPKITTFMQQMTARASVA
AVKDKGML
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 A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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 F34 Q39 R52 V53 E66 T67 H106 R114 R117
Binding residue
(residue number reindexed from 1)		T12 I13 F35 Q40 R53 V54 E67 T68 H107 R115 R118
Annotation score4
External links