Structure of PDB 5lf4 Chain Z Binding Site BS01

Receptor Information

>5lf4 Chain Z (length=213) Species: 9606 (Homo sapiens)

RFSPYVFNGGTILAIAGEDFAIVASDTRLSEGFSIHTRDSPKCYKLTDKT
VIGCSGFHGDCLTLTKIIEARLKMYKHSNNKAMTTGAIAAMLSTILYSRR
FFPYYVYNIIGGLDEEGKGAVYSFDPVGSYQRDSFKAGGSASAMLQPLLD
NQVGFKNMQNVEHVPLSLDRAMRLVKDVFISAAERDVYTGDALRICIVTK
EGIREETVSLRKD

Ligand information

• Ligand ID: 6V7
• InChI: InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18-,19-/m0/s1
• InChIKey: SJFBTAPEPRWNKH-JVPBZIDWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)c1cccc(n1)c2ccccc2)(O)O
  CACTVS 3.385: CC(C)C[CH](NC(=O)[CH](NC(=O)c1cccc(n1)c2ccccc2)[CH](C)O)B(O)O
  CACTVS 3.385: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)c2ccccc2)[C@H](C)O)B(O)O
  OpenEye OEToolkits 2.0.5: B([C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)c1cccc(n1)c2ccccc2)(O)O
• Formula: C21 H28 B N3 O5
• Name: [(1~{R})-3-methyl-1-[[(2~{S},3~{S})-3-oxidanyl-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]boronic acid
• ZINC: ZINC000206676736
• PDB chain: 5lf4 Chain Y Residue 306

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lf4 The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
• Resolution: 1.99 Å
• Binding residue (original residue number in PDB): D125 P126
• Binding residue (residue number reindexed from 1): D125 P126
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.25.1: proteasome endopeptidase complex.

Gene Ontology

Biological Process

• GO:0051603 proteolysis involved in protein catabolic process

Cellular Component

• GO:0005839 proteasome core complex

External links

• PDB: RCSB:5lf4, PDBe:5lf4, PDBj:5lf4
• PDBsum: 5lf4
• PubMed: 27493187
• UniProt: P20618|PSB1_HUMAN Proteasome subunit beta type-1 (Gene Name=PSMB1)