Structure of PDB 4pua Chain A Binding Site BS02
Receptor Information
>4pua Chain A (length=261) Species:
561276
(Streptococcus pneumoniae ATCC 700669) [
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AYQLPTVWQDEASNQGAFTGLNRPTAGARFEQNLPKGEQAFQLYSLRTPN
GVKVTILLEELLEAGFKEAAYDLYKIAIMDGDQFGSDFVKLNPNSKIPAL
LDQSGTEDVRVFESAHILLYLAEKFGAFLPSNPVERVEVLNWLFWQAGAA
PFLGGGFGHFFNYAPEKLEYPINRFTMEVKRQLDLLDKELAQKPYIAGND
YTIADIAIWSWYGQLVQGNLYQGSAKFLDASSYQNLVKWAEKIANRPAVK
RGLEVTYTEIK
Ligand information
Ligand ID
GSH
InChI
InChI=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
InChIKey
RWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370
N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Formula
C10 H17 N3 O6 S
Name
GLUTATHIONE
ChEMBL
CHEMBL1543
DrugBank
DB00143
ZINC
ZINC000003830891
PDB chain
4pua Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
4pua
Crystal Structure Of glutathione transferase YghU from Streptococcus pneumoniae ATCC 700669, complexed with glutathione, Target EFI-507284
Resolution
1.708 Å
Binding residue
(original residue number in PDB)
T50 N52 K98 I99 E115 S116
Binding residue
(residue number reindexed from 1)
T48 N50 K96 I97 E113 S114
Annotation score
4
External links
PDB
RCSB:4pua
,
PDBe:4pua
,
PDBj:4pua
PDBsum
4pua
PubMed
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