Structure of PDB 6hwb Chain V Binding Site BS01

Receptor Information

>6hwb Chain V (length=222) Species: 559292 (Saccharomyces cerevisiae S288C)

TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAA
DTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIV
AGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEE
AIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQ
KSYKFPRGTTAVLKESIVNICD

Ligand information

• Ligand ID: GWT
• InChI: InChI=1S/C37H60N4O7/c1-25(38-33(42)24-41-18-20-48-21-19-41)35(44)40-32(23-27-12-16-30(47-4)17-13-27)36(45)39-31(34(43)37(2,3)46)22-26-10-14-29(15-11-26)28-8-6-5-7-9-28/h12-13,16-17,25-26,28-29,31-32,34,43,46H,5-11,14-15,18-24H2,1-4H3,(H,38,42)(H,39,45)(H,40,44)/p+1/t25-,26-,29-,31-,32-,34+/m0/s1
• InChIKey: NFVZHPQTUYEZDK-NNJWJGHISA-O
• SMILES:
  CACTVS 3.385: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H](CC3)C4CCCCC4)[C@@H](O)C(C)(C)O)cc1
  OpenEye OEToolkits 2.0.6: C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CC2CCC(CC2)C3CCCCC3)[C@H](C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4
  CACTVS 3.385: COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[CH](C[CH]3CC[CH](CC3)C4CCCCC4)[CH](O)C(C)(C)O)cc1
  OpenEye OEToolkits 2.0.6: CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC2CCC(CC2)C3CCCCC3)C(C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4
• Formula: C37 H61 N4 O7
• Name: (2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide
• PDB chain: 6hwb Chain V Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hwb Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): T1 T21 H35 A46 G47 T48 A49 E53 G168
• Binding residue (residue number reindexed from 1): T1 T21 H35 A46 G47 T48 A49 E53 G168
• Annotation score: 1

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:6hwb, PDBe:6hwb, PDBj:6hwb
• PDBsum: 6hwb
• PubMed: 30657666
• UniProt: P25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1)