Structure of PDB 7lxu Chain Z Binding Site BS01

Receptor Information

>7lxu Chain Z (length=209) Species: 36329 (Plasmodium falciparum 3D7)

TTTLAFKFKDGIIVAVDSRASMGSFISSQNVEKIIEINKNILGTMAGGAA
DCLYWEKYLGKIIKIYELRNNEKISVRAASTILSNILYQYKGYGLCCGII
LSGYDHTGFNMFYVDDSGKKVEGNLFSCGSGSTYAYSILDSAYDYNLNLD
QAVELARNAIYHATFRDGGSGGKVRVFHIHKNGYDKIIEGEDVFDLHYHY
TNPEQKDQY

Ligand information

• Ligand ID: YHD
• InChI: InChI=1S/C20H25BN2O3/c1-23-13-5-8-18(23)20(24)22-19(21(25)26)14-15-9-11-17(12-10-15)16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19,25-26H,5,8,13-14H2,1H3,(H,22,24)/t18-,19-/m0/s1
• InChIKey: VGGVSZZQWVUBBQ-OALUTQOASA-N
• SMILES:
  CACTVS 3.385: CN1CCC[CH]1C(=O)N[CH](Cc2ccc(cc2)c3ccccc3)B(O)O
  OpenEye OEToolkits 2.0.7: B([C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H]3CCCN3C)(O)O
  CACTVS 3.385: CN1CCC[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)c3ccccc3)B(O)O
  OpenEye OEToolkits 2.0.7: B(C(Cc1ccc(cc1)c2ccccc2)NC(=O)C3CCCN3C)(O)O
  ACDLabs 12.01: O=C(NC(Cc1ccc(cc1)c1ccccc1)B(O)O)C1CCCN1C
• Formula: C20 H25 B N2 O3
• Name: N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide
• PDB chain: 7lxu Chain Z Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7lxu Design of proteasome inhibitors with oral efficacy in vivo against Plasmodium falciparum and selectivity over the human proteasome.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): T1 A20 S21 V31 E32 M45 G47 A49 L53
• Binding residue (residue number reindexed from 1): T1 A20 S21 V31 E32 M45 G47 A49 L53
• Annotation score: 1

Enzymatic activity

• 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:7lxu, PDBe:7lxu, PDBj:7lxu
• PDBsum: 7lxu
• PubMed: 34548400
• UniProt: Q8IJT1