Structure of PDB 4inr Chain H Binding Site BS01

Receptor Information

>4inr Chain H (length=222) Species: 4932 (Saccharomyces cerevisiae)

TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAA
DTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIV
AGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEE
AIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQ
KSYKFPRGTTAVLKESIVNICD

Ligand information

• Ligand ID: 1G1
• InChI: InChI=1S/C33H49N7O5S/c1-22(2)17-28(31(41)36-27(15-16-46(5,44)45)19-25-11-13-26(21-34)14-12-25)37-32(42)29(18-23(3)4)38-33(43)30(39-40-35)20-24-9-7-6-8-10-24/h6-14,22-23,27-30H,15-21,34H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)/t27-,28+,29+,30+/m1/s1
• InChIKey: JORBDDYVSOOLMV-RYTSNQFKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N+]=[N-]
  CACTVS 3.385: CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
  CACTVS 3.385: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
  OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-]
  ACDLabs 12.01: NCc1ccc(CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)/N=[N+]=[N-])cc1
• Formula: C33 H49 N7 O5 S
• Name: N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form
• PDB chain: 4inr Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4inr Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): T1 T21 K33 G47 A49
• Binding residue (residue number reindexed from 1): T1 T21 K33 G47 A49
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.59,IC50=2.6uM

Enzymatic activity

• Catalytic site (original residue number in PDB): T1 D17 R19 K33 G47 S129 D166 S169
• Catalytic site (residue number reindexed from 1): T1 D17 R19 K33 G47 S129 D166 S169
• 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:4inr, PDBe:4inr, PDBj:4inr
• PDBsum: 4inr
• PubMed: 23320547
• UniProt: P25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1)