Structure of PDB 4no8 Chain K Binding Site BS01

Receptor Information
>4no8 Chain K (length=212) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAA
DCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTM
ICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSV
EDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKV
KEEEGSFNNVIG
Ligand information
Ligand ID2LV
InChIInChI=1S/C33H48N4O6/c1-21(2)17-26(29(38)32(41)34-25-15-11-8-12-16-25)35-30(39)27(18-22(3)4)36-31(40)28(19-23(5)6)37-33(42)43-20-24-13-9-7-10-14-24/h7-16,21-23,26-29,38H,17-20H2,1-6H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/t26-,27-,28-,29-/m0/s1
InChIKeyXUZGBFOVPMXSJC-DZUOILHNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(C(C(=O)Nc1ccccc1)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
ACDLabs 12.01O=C(Nc1ccccc1)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C)CC(C)C
OpenEye OEToolkits 1.7.6CC(C)C[C@@H]([C@@H](C(=O)Nc1ccccc1)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)Nc2ccccc2
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccccc2
FormulaC33 H48 N4 O6
NameN-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide;
PHQ-Leu-Leu-Leu-ketoamide, bound form
ChEMBL
DrugBank
ZINCZINC000098208205
PDB chain4no8 Chain K Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4no8 Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the alpha-Ketoamide Electrophile as an Auspicious Reversible Lead Motif.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T1 T21 G47 A49 S131
Binding residue
(residue number reindexed from 1)		T1 T21 G47 A49 S131
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.15,IC50=70nM
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S131 D168 S171
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S131 D168 S171
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0004298 threonine-type endopeptidase activity
Biological Process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005839 proteasome core complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4no8, PDBe:4no8, PDBj:4no8
PDBsum4no8
PubMed24403024
UniProtP30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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