Structure of PDB 4kgi Chain D Binding Site BS01

Receptor Information
>4kgi Chain D (length=206) Species: 198215 (Shigella flexneri 2a str. 2457T) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSMKLFYKPGACSLASHITLRESGKDFTLVSVDLMKKRLENGDDYF
SVNPKGQVPALLLDDGTLLTEGVAIMQYLADSVPDRQLLAPVNSISRYKT
IEWLNYIATELHKGFTPLFRPDTPEEYKPTVRAQLDKKLQYVNEALKDEH
WICGQRFTIADAYLFTVLRWAYAVKLNLEGLEHIAAFMQRMAERPEVQDA
LSAEGL
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 chain4kgi Chain D Residue 301 [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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PDB4kgi Crystal structure of a glutathione transferase family member from Shigella flexneri, target EFI-507258, bound GSH, TEV-His-tag linker in active site
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C10 K35 Q51 V52 E65 H106
Binding residue
(residue number reindexed from 1)		C16 K41 Q57 V58 E71 H112
Annotation score4
External links