Structure of PDB 3unf Chain b Binding Site BS01

Receptor Information
>3unf Chain b (length=199) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIMAVEFDGGVVVGSDSRVSAGTAVVNRVFDKLSPLHQRIFCALSGSAA
DAQAIADMAAYQLELHGLELEEPPLVLAAANVVKNISYKYREDLLAHLIV
AGWDQREGGQVYGTMGGMLIRQPFTIGGSGSSYIYGYVDAAYKPGMTPEE
CRRFTTNAITLAMNRDGSSGGVIYLVTITAAGVDHRVILGDELPKFYDE
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 b Residue 201 [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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PDB3unf 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 V20 S21 F31 L45 G47 S48 A49 S168
Binding residue
(residue number reindexed from 1)		T1 R19 V20 S21 F31 L45 G47 S48 A49 S168
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:0002376 immune system process
GO:0006508 proteolysis
GO:0009617 response to bacterium
GO:0019882 antigen processing and presentation
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
GO:1990111 spermatoproteasome 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
UniProtP28076|PSB9_MOUSE Proteasome subunit beta type-9 (Gene Name=Psmb9)

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