Structure of PDB 7lxv Chain Y Binding Site BS01

Receptor Information
>7lxv Chain Y (length=199) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFKFRHGVIVAADSRATAGAYIASQTVKKVIEINPYLLGTMAGGAA
DCSFWERLLARQCRIYELRNKERISVAAASKLLANMVYQYKGMGLSMGTM
ICGWDKRGPGLYYVDSEGNRISGATFSVGSGSVYAYGVMDRGYSYDLEVE
QAYDLARRAIYQATYRDAYSGGAVNLYHVREDGWIRVSSDNVADLHEKY
Ligand information
Ligand IDYHD
InChIInChI=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
InChIKeyVGGVSZZQWVUBBQ-OALUTQOASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCC[CH]1C(=O)N[CH](Cc2ccc(cc2)c3ccccc3)B(O)O
OpenEye OEToolkits 2.0.7B([C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H]3CCCN3C)(O)O
CACTVS 3.385CN1CCC[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)c3ccccc3)B(O)O
OpenEye OEToolkits 2.0.7B(C(Cc1ccc(cc1)c2ccccc2)NC(=O)C3CCCN3C)(O)O
ACDLabs 12.01O=C(NC(Cc1ccc(cc1)c1ccccc1)B(O)O)C1CCCN1C
FormulaC20 H25 B N2 O3
NameN-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide
ChEMBL
DrugBank
ZINC
PDB chain7lxv Chain Y Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lxv Design of proteasome inhibitors with oral efficacy in vivo against Plasmodium falciparum and selectivity over the human proteasome.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		T1 A20 T21 V31 M45 G47 A49 S53
Binding residue
(residue number reindexed from 1)		T1 A20 T21 V31 M45 G47 A49 S53
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7lxv, PDBe:7lxv, PDBj:7lxv
PDBsum7lxv
PubMed34548400
UniProtP28074|PSB5_HUMAN Proteasome subunit beta type-5 (Gene Name=PSMB5)

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