Structure of PDB 3unb Chain m Binding Site BS01

Receptor Information
>3unb Chain m (length=201) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFKFLHGVIVAADSRATAGAYIASQTVKKVIEINPYLLGTMAGGAA
DCSFWERLLARQCRIYELRNKERISVAAASKLLANMVYQYKGMGLSMGTM
ICGWDKRGPGLYYVDSEGNRISGTAFSVGSGSVYAYGVMDRGYSYDLKVE
EAYDLARRAIYQATYRDAYSGGAVNLYHVREDGWIRVSSDNVADLHDKYS
S
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 chain3unb Chain m Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3unb Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T1 R19 A20 T21 K33 M45 G47 G48 A49 Y169
Binding residue
(residue number reindexed from 1)		T1 R19 A20 T21 K33 M45 G47 G48 A49 Y169
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:3unb, PDBe:3unb, PDBj:3unb
PDBsum3unb
PubMed22341445
UniProtO55234|PSB5_MOUSE Proteasome subunit beta type-5 (Gene Name=Psmb5)

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