Structure of PDB 4j70 Chain K Binding Site BS01

Receptor Information

>4j70 Chain K (length=212) Species: 4932 (Saccharomyces cerevisiae)

TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAA
DCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTM
ICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSV
EDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKV
KEEEGSFNNVIG

Ligand information

• Ligand ID: 1KR
• InChI: InChI=1S/C32H43N3O6/c1-4-21(2)27(19-36)29(37)31(39)35-28-18-25(28)17-26(16-15-23-11-7-5-8-12-23)34-30(38)22(3)33-32(40)41-20-24-13-9-6-10-14-24/h5-14,19,21-22,25-29,37H,4,15-18,20H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t21-,22-,25+,26+,27-,28-,29+/m0/s1
• InChIKey: BJVKWRUSMPCCJX-WILFWELSSA-N
• SMILES:
  CACTVS 3.370: CC[CH](C)[CH](C=O)[CH](O)C(=O)N[CH]1C[CH]1C[CH](CCc2ccccc2)NC(=O)[CH](C)NC(=O)OCc3ccccc3
  OpenEye OEToolkits 1.7.6: CCC(C)C(C=O)C(C(=O)NC1CC1CC(CCc2ccccc2)NC(=O)C(C)NC(=O)OCc3ccccc3)O
  OpenEye OEToolkits 1.7.6: CC[C@H](C)[C@H](C=O)[C@H](C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O
  CACTVS 3.370: CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3
  ACDLabs 12.01: O=C(NC3CC3CC(NC(=O)C(NC(=O)OCc1ccccc1)C)CCc2ccccc2)C(O)C(C=O)C(C)CC
• Formula: C32 H43 N3 O6
• Name: benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
• ZINC: ZINC000098207986
• PDB chain: 4j70 Chain K Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4j70 Potent Proteasome Inhibitors Derived from the Unnatural cis-Cyclopropane Isomer of Belactosin A: Synthesis, Biological Activity, and Mode of Action.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): T1 K33 M45 A46 G47 S131
• Binding residue (residue number reindexed from 1): T1 K33 M45 A46 G47 S131
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.24,IC50=5.7uM

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

External links

• PDB: RCSB:4j70, PDBe:4j70, PDBj:4j70
• PDBsum: 4j70
• PubMed: 23547757
• UniProt: P30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)