Structure of PDB 5lf7 Chain K Binding Site BS02

Receptor Information
>5lf7 Chain K (length=200) 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
Ligand information
Ligand ID6V8
InChIInChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyMXAYKZJJDUDWDS-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
OpenEye OEToolkits 2.0.5B(C(CC(C)C)NC(=O)CNC(=O)c1cc(ccc1Cl)Cl)(O)O
OpenEye OEToolkits 2.0.5B([C@H](CC(C)C)NC(=O)CNC(=O)c1cc(ccc1Cl)Cl)(O)O
CACTVS 3.385CC(C)C[CH](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
FormulaC14 H19 B Cl2 N2 O4
Name[(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic acid
ChEMBLCHEMBL2141296
DrugBankDB09570
ZINCZINC000169946773
PDB chain5lf7 Chain K Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5lf7 The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T2 A21 T22 G48 A50
Binding residue
(residue number reindexed from 1)		T1 A20 T21 G47 A49
Annotation score1
Binding affinityBindingDB: IC50=3.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) T2 D18 R20 K34 G48 S131 D168 S171
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5lf7, PDBe:5lf7, PDBj:5lf7
PDBsum5lf7
PubMed27493187
UniProtP28074|PSB5_HUMAN Proteasome subunit beta type-5 (Gene Name=PSMB5)

[Back to BioLiP]