Structure of PDB 5lf3 Chain Y Binding Site BS02

Receptor Information
>5lf3 Chain Y (length=201) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFKFRHGVIVAADSRATAGAYIASQTVKKVIEINPYLLGTMAGGAA
DCSFWERLLARQCRIYELRNKERISVAAASKLLANMVYQYKGMGLSMGTM
ICGWDKRGPGLYYVDSEGNRISGATFSVGSGSVYAYGVMDRGYSYDLEVE
QAYDLARRAIYQATYRDAYSGGAVNLYHVREDGWIRVSSDNVADLHEKYS
G
Ligand information
Ligand IDBO2
InChIInChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
InChIKeyGXJABQQUPOEUTA-RDJZCZTQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
OpenEye OEToolkits 1.5.0B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c2cnccn2)(O)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
ACDLabs 10.04O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc1ccccc1)c2nccnc2
OpenEye OEToolkits 1.5.0B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O
FormulaC19 H25 B N4 O4
NameN-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE;
BORTEZOMIB
ChEMBLCHEMBL325041
DrugBankDB00188
ZINCZINC000169746649
PDB chain5lf3 Chain Y Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lf3 The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
Resolution2.1 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 affinityBindingDB: IC50=11nM,Ki=9.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S130 D167 S170
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S130 D167 S170
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:5lf3, PDBe:5lf3, PDBj:5lf3
PDBsum5lf3
PubMed27493187
UniProtP28074|PSB5_HUMAN Proteasome subunit beta type-5 (Gene Name=PSMB5)

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