Structure of PDB 1k0a Chain A Binding Site BS01

Receptor Information
>1k0a Chain A (length=234) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRITKFFQEQPLEGYTLFSHRSAPNGFKVAIVLSELGFHYNTIFLDFNLG
EHRAPEFVSVNPNARVPALIDHGMDNLSIWESGAILLHLVNKYYKETGNP
LLWSDDLADQSQINAWLFFQTSGHAPMIGQALHFRYFHSQKIASAVERYT
DEVRRVYGVVEMALAERREALVMEFDYPVWLVGDKLTIADLAFVPWNNVV
DRIGINIKIEFPEVYKWTKHMMRRPAVIKALRGE
Ligand information
Ligand IDGTX
InChIInChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1
InChIKeyHXJDWCWJDCOHDG-RYUDHWBXSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
ACDLabs 10.04O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
OpenEye OEToolkits 1.5.0CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
FormulaC16 H30 N3 O6 S
NameS-HEXYLGLUTATHIONE
ChEMBL
DrugBank
ZINC
PDB chain1k0a Chain A Residue 355 [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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PDB1k0a Crystal structures of the yeast prion Ure2p functional region in complex with glutathione and related compounds.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A122 P123 N124 F146 R164 V165 E180 S181 L231 W316
Binding residue
(residue number reindexed from 1)		A23 P24 N25 F47 R65 V66 E81 S82 L132 W196
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) A122
Catalytic site (residue number reindexed from 1) A23
Enzyme Commision number 1.11.1.9: glutathione peroxidase.
1.8.4.-
Gene Ontology
Molecular Function
GO:0003714 transcription corepressor activity
Biological Process
GO:0006808 regulation of nitrogen utilization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1k0a, PDBe:1k0a, PDBj:1k0a
PDBsum1k0a
PubMed11695904
UniProtP23202|URE2_YEAST Transcriptional regulator URE2 (Gene Name=URE2)

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