Structure of PDB 4qz0 Chain H Binding Site BS01

Receptor Information

>4qz0 Chain H (length=222) Species: 559292 (Saccharomyces cerevisiae S288C)

TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAA
DTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIV
AGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEE
AIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQ
KSYKFPRGTTAVLKESIVNICD

Ligand information

• Ligand ID: 04C
• 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-QAKIEGLASA-N
• SMILES:
  CACTVS 3.370: COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO)cc1
  CACTVS 3.370: 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
  ACDLabs 12.01: O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)CN3CCOCC3
  OpenEye OEToolkits 1.7.6: CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3)O
  OpenEye OEToolkits 1.7.6: 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
• Formula: C31 H44 N4 O7
• Name: 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
• ZINC: ZINC000098207759
• PDB chain: 4qz0 Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4qz0 Bortezomib-Resistant Mutant Proteasomes: Structural and Biochemical Evaluation with Carfilzomib and ONX 0914.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): T1 S20 T21 Q22 G47 T48 A49 T52 G168
• Binding residue (residue number reindexed from 1): T1 S20 T21 Q22 G47 T48 A49 T52 G168
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.46,IC50=3.502uM

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:4qz0, PDBe:4qz0, PDBj:4qz0
• PDBsum: 4qz0
• PubMed: 25599643
• UniProt: P25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1)