Structure of PDB 6hv7 Chain H Binding Site BS01

Receptor Information

>6hv7 Chain H (length=226) Species: 9606,559292

TTIAGLVFQDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAA
DAEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIV
AGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEE
AIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQ
KSYKFPRGTTAVLKESIVNICDIQEE

Ligand information

• Ligand ID: GQQ
• InChI: InChI=1S/C29H44N6O5S/c1-19(2)14-24(34-28(37)25(15-20(3)4)35-29(38)26-18-31-11-12-32-26)27(36)33-23(10-13-41(5,39)40)16-21-6-8-22(17-30)9-7-21/h6-9,11-12,18-20,23-25H,10,13-17,30H2,1-5H3,(H,33,36)(H,34,37)(H,35,38)/t23-,24+,25+/m1/s1
• InChIKey: COXIIRGPLZWLTL-DSITVLBTSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)c2cnccn2
  OpenEye OEToolkits 2.0.6: CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)c2cnccn2
  CACTVS 3.385: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
  CACTVS 3.385: CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)c1cnccn1)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
• Formula: C29 H44 N6 O5 S
• Name: ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrazine-2-carboxamide
• PDB chain: 6hv7 Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hv7 Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): T1 A20 T21 N22 G47 V48 A49 E53 S129
• Binding residue (residue number reindexed from 1): T1 A20 T21 N22 G47 V48 A49 E53 S129
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.19,IC50=6500nM

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:6hv7, PDBe:6hv7, PDBj:6hv7
• PDBsum: 6hv7
• 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)