Structure of PDB 5l68 Chain Y Binding Site BS02

Receptor Information

>5l68 Chain Y (length=211) Species: 10090,559292

TTTLAFKFQHGVIVAVDSRATAGSYISSLRMNKVIEINPYLLGTMSGCAA
DCQYWERLLAKECRLYYLRNGERISVSAASKLLSNMMLQYRGMGLSMGSM
ICGWDKKGPGLYYVDDNGTRLSGQMFSTGSGNTYAYGVLDSNYKWDLSVE
DALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVK
EEEGSFNNVIG

Ligand information

• Ligand ID: 6N5
• InChI: InChI=1S/C36H43N3O6/c1-22(21-40)33(41)31(18-25-10-6-5-7-11-25)38-36(44)32(19-26-14-16-28(45-4)17-15-26)39-34(42)24(3)37-35(43)30-20-27-12-8-9-13-29(27)23(30)2/h5-7,9-17,20,22,24,31-33,40-41H,8,18-19,21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)/t22-,24+,31+,32+,33+/m1/s1
• InChIKey: RLIQDSPMEVUJOV-CFPFVMHBSA-N
• SMILES:
  CACTVS 3.385: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)[C@H](C)CO)cc1
  CACTVS 3.385: COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[CH](Cc4ccccc4)[CH](O)[CH](C)CO)cc1
  OpenEye OEToolkits 2.0.5: CC1=C2C=CCC=C2C=C1C(=O)NC(C)C(=O)NC(Cc3ccc(cc3)OC)C(=O)NC(Cc4ccccc4)C(C(C)CO)O
  OpenEye OEToolkits 2.0.5: CC1=C2C=CCC=C2C=C1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccc(cc3)OC)C(=O)N[C@@H](Cc4ccccc4)[C@H]([C@H](C)CO)O
• Formula: C36 H43 N3 O6
• ZINC: ZINC000584904836
• PDB chain: 5l68 Chain Y Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5l68 A humanized yeast proteasome identifies unique binding modes of inhibitors for the immunosubunit beta 5i.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): T1 A20 T21 M31 K33 M45 G47 C48 A49 Y169
• Binding residue (residue number reindexed from 1): T1 A20 T21 M31 K33 M45 G47 C48 A49 Y169
• Annotation score: 1

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

External links

• PDB: RCSB:5l68, PDBe:5l68, PDBj:5l68
• PDBsum: 5l68
• PubMed: 27789522
• UniProt: P28063|PSB8_MOUSE Proteasome subunit beta type-8 (Gene Name=Psmb8);
  P30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)