Structure of PDB 5l5p Chain K Binding Site BS01

Receptor Information

>5l5p Chain K (length=211) Species: 9606,559292

TTTLAFKFQHGVIAAVDSRASAGSYISALRVNKVIEINPYLLGTMSGCAA
DCQYWERLLAKECRLYYLRNGERISVSAASKLLSNMMCQYRGMGLSMGSM
ICGWDKKGPGLYYVDEHGTRLSGNMFSTGSGNTYAYGVLDSNYKWDLSVE
DALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVK
EEEGSFNNVIG

Ligand information

• Ligand ID: 79L
• InChI: InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+,29+/m1/s1
• InChIKey: SLVOSRJOLWNALP-UPQXLTCGSA-N
• SMILES:
  CACTVS 3.385: COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO)cc1
  OpenEye OEToolkits 2.0.5: C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)CN3CCOCC3)O
  OpenEye OEToolkits 2.0.5: CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3)O
  CACTVS 3.385: COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)cc1
• Formula: C31 H44 N4 O7
• Name: (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
• ZINC: ZINC000584905206
• PDB chain: 5l5p Chain K Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5l5p 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 R19 A20 S21 V31 K33 M45 G47 A49 Y169
• Binding residue (residue number reindexed from 1): T1 R19 A20 S21 V31 K33 M45 G47 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:5l5p, PDBe:5l5p, PDBj:5l5p
• PDBsum: 5l5p
• PubMed: 27789522
• UniProt: P28062|PSB8_HUMAN Proteasome subunit beta type-8 (Gene Name=PSMB8);
  P30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)