Structure of PDB 4no1 Chain K Binding Site BS01

Receptor Information
>4no1 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 IDCIX
InChIInChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1
InChIKeyMWKOOGAFELWOCD-FKBYEOEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)(O)O
OpenEye OEToolkits 1.7.6B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)(O)O
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)B(O)O
ACDLabs 12.01O=C(NC(B(O)O)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
CACTVS 3.370CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O
FormulaC25 H42 B N3 O6
NameN-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide;
MG262
ChEMBLCHEMBL114388
DrugBank
ZINCZINC000169998630
PDB chain4no1 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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PDB4no1 Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the alpha-Ketoamide Electrophile as an Auspicious Reversible Lead Motif.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T1 A20 T21 G47 A49
Binding residue
(residue number reindexed from 1)		T1 A20 T21 G47 A49
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.57,IC50=27nM
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:4no1, PDBe:4no1, PDBj:4no1
PDBsum4no1
PubMed24403024
UniProtP30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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