Structure of PDB 6hvv Chain H Binding Site BS01

Receptor Information

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

TTIAGLVFQDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAA
DAEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIV
AGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEE
AIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQ
KSYKFPRGTTAVLKESIVNICDIQEE

Ligand information

• Ligand ID: GT8
• InChI: InChI=1S/C32H52N4O7/c1-22(33-28(37)21-36-16-18-43-19-17-36)30(39)35-27(20-24-10-13-25(42-4)14-11-24)31(40)34-26(29(38)32(2,3)41)15-12-23-8-6-5-7-9-23/h10-11,13-14,22-23,26-27,29,38,41H,5-9,12,15-21H2,1-4H3,(H,33,37)(H,34,40)(H,35,39)/t22-,26-,27-,29+/m0/s1
• InChIKey: NHSACZPZCKLMNP-WDDJKNHOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CCC2CCCCC2)C(C(C)(C)O)O)NC(=O)CN3CCOCC3
  OpenEye OEToolkits 2.0.6: C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CCC2CCCCC2)[C@H](C(C)(C)O)O)NC(=O)CN3CCOCC3
  CACTVS 3.385: COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](CCC3CCCCC3)[CH](O)C(C)(C)O)cc1
  CACTVS 3.385: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CCC3CCCCC3)[C@@H](O)C(C)(C)O)cc1
• Formula: C32 H52 N4 O7
• Name: (2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
• PDB chain: 6hvv Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hvv Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): T1 A20 T21 K33 G45 G47 V48 A49 G168
• Binding residue (residue number reindexed from 1): T1 A20 T21 K33 G45 G47 V48 A49 G168
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.67,IC50=215nM

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