Structure of PDB 3unf Chain I Binding Site BS01

Receptor Information
>3unf Chain I (length=204) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIMSYNGGAVMAMKGKNCVAIAADRRFGIQAQMVTTDFQKIFPMGDRLYI
GLAGLATDVQTVAQRLKFRLNLYELKEGRQIKPYTLMSMVANLLYEKRFG
PYYTEPVIAGLDPKTFKPFICSLDLIGCPMVTDDFVVSGTCSEQMYGMCE
SLWEPNMDPEHLFETISQAMLNAVDRDAVSGMGVIVHVIEKDKITTRTLK
ARMD
Ligand information
Ligand ID04C
InChIInChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+,29+/m1/s1
InChIKeySLVOSRJOLWNALP-QAKIEGLASA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO)cc1
CACTVS 3.370COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)cc1
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)CN3CCOCC3
OpenEye OEToolkits 1.7.6CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3)O
OpenEye OEToolkits 1.7.6C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@H](C)NC(=O)CN3CCOCC3)O
FormulaC31 H44 N4 O7
Name1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
ChEMBL
DrugBank
ZINCZINC000098207759
PDB chain3unf Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3unf Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		D124 I126
Binding residue
(residue number reindexed from 1)		D124 I126
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D24 R26 K40 G54 T140 D177 S180
Catalytic site (residue number reindexed from 1) D24 R26 K40 G54 T140 D177 S180
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
Biological Process
GO:0030163 protein catabolic process
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0000502 proteasome complex
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005839 proteasome core complex
GO:0019774 proteasome core complex, beta-subunit complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3unf, PDBe:3unf, PDBj:3unf
PDBsum3unf
PubMed22341445
UniProtQ9R1P1|PSB3_MOUSE Proteasome subunit beta type-3 (Gene Name=Psmb3)

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