Structure of PDB 6hvw Chain H Binding Site BS01

Receptor Information

>6hvw Chain H (length=226) Species: 9606,559292

TTIAGLVFQDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAA
DAEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIV
AGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEE
AIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQ
KSYKFPRGTTAVLKESIVNICDIQEE

Ligand information

• Ligand ID: GVW
• InChI: InChI=1S/C35H56N4O7/c1-23(36-31(40)22-39-15-17-46-18-16-39)33(42)38-30(20-24-10-13-28(45-4)14-11-24)34(43)37-29(32(41)35(2,3)44)21-25-9-12-26-7-5-6-8-27(26)19-25/h10-11,13-14,23,25-27,29-30,32,41,44H,5-9,12,15-22H2,1-4H3,(H,36,40)(H,37,43)(H,38,42)/t23-,25-,26-,27-,29-,30-,32+/m0/s1
• InChIKey: QCNGAIZJUVCKLV-HUNVPQJGSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CC2CC[C@@H]3CCCC[C@H]3C2)[C@H](C(C)(C)O)O)NC(=O)CN4CCOCC4
  CACTVS 3.385: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H]4CCCC[C@H]4C3)[C@@H](O)C(C)(C)O)cc1
  OpenEye OEToolkits 2.0.6: CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC2CCC3CCCCC3C2)C(C(C)(C)O)O)NC(=O)CN4CCOCC4
  CACTVS 3.385: COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH]3CC[CH]4CCCC[CH]4C3)[CH](O)C(C)(C)O)cc1
• Formula: C35 H56 N4 O7
• PDB chain: 6hvw Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hvw Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): T1 T21 C31 G45 G47 A49 G168
• Binding residue (residue number reindexed from 1): T1 T21 C31 G45 G47 A49 G168
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.55,IC50=2.8uM

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:6hvw, PDBe:6hvw, PDBj:6hvw
• PDBsum: 6hvw
• PubMed: 30657666
• UniProt: P25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1);
  P40306|PSB10_HUMAN Proteasome subunit beta type-10 (Gene Name=PSMB10)