Structure of PDB 3unf Chain V Binding Site BS01

Receptor Information
>3unf Chain V (length=219) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIAGLVFRDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAA
DTEMTTRMAASKMELHALSTGREPRVATVTRILRQTLFRYQGHVGASLVV
GGVDLNGPQLYEVHPHGSYSRLPFTALGSGQGAAVALLEDRFQPNMTLEA
AQELLVEAITAGILSDLGSGGNVDACVITAGGAKLQRALSTPTEPVQRAG
RYRFAPGTTPVLTREVRPL
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 V 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)		T1 A20 T21 N22 G47 V48 A49 T52 G168
Binding residue
(residue number reindexed from 1)		T1 A20 T21 N22 G47 V48 A49 T52 G168
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S129 D166 S169
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S129 D166 S169
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:3unf, PDBe:3unf, PDBj:3unf
PDBsum3unf
PubMed22341445
UniProtO35955|PSB10_MOUSE Proteasome subunit beta type-10 (Gene Name=Psmb10)

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