Structure of PDB 1k0c Chain A Binding Site BS01

Receptor Information
>1k0c Chain A (length=228) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITKFFQEQPLEGYTLFSHRSAPNGFKVAIVLSELGFHYNTIFLDFNLGEH
RAPEFVSVNPNARVPALIDHGMDNLSIWESGAILLHLVNKYYKETGNPLL
WSDDLADQSQINAWLFFQTSGHAPMIGQALHFRYFHSQKIASAVERYTDE
VRRVYGVVEMALAERREALVMFDYPVWLVGDKLTIADLAFVPWNNVVDRI
GINIKIEFPEVYKWTKHMMRRPAVIKAL
Ligand information
Ligand IDGTB
InChIInChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
InChIKeyOAWORKDPTSAMBZ-STQMWFEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
ACDLabs 12.01O=[N+]([O-])c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.7.0c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
CACTVS 3.370N[CH](CCC(=O)N[CH](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
FormulaC17 H22 N4 O8 S
NameS-(P-NITROBENZYL)GLUTATHIONE
ChEMBL
DrugBankDB03686
ZINCZINC000003874914
PDB chain1k0c 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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PDB1k0c 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)		S121 A122 P123 N124 F146 R164 V165 E180 S181 L231 W316 V319 R322
Binding residue
(residue number reindexed from 1)		S20 A21 P22 N23 F45 R63 V64 E79 S80 L130 W193 V196 R199
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) A122
Catalytic site (residue number reindexed from 1) A21
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:1k0c, PDBe:1k0c, PDBj:1k0c
PDBsum1k0c
PubMed11695904
UniProtP23202|URE2_YEAST Transcriptional regulator URE2 (Gene Name=URE2)

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