Structure of PDB 3unb Chain N Binding Site BS01

Receptor Information
>3unb Chain N (length=202) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIMAVQFNGGVVLGADSRTTTGSYIANRVTDKLTPIHDHIFCCRSGSAA
DTQAVADAVTYQLGFHSIELNEPPLVHTAASLFKEMCYRYREDLMAGIII
AGWDPQEGGQVYSVPMGGMMVRQSFAIGGSGSSYIYGYVDATYREGMTKD
ECLQFTANALALAMERDGSSGGVIRLAAIQESGVERQVLLGDQIPKFTIA
TL
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 N Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 T20 T21 K33 R45 G47 S48 A49 M95
Binding residue
(residue number reindexed from 1)		T1 T20 T21 K33 R45 G47 S48 A49 M95
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S130 D167 S170
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S130 D167 S170
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3unb, PDBe:3unb, PDBj:3unb
PDBsum3unb
PubMed22341445
UniProtQ60692|PSB6_MOUSE Proteasome subunit beta type-6 (Gene Name=Psmb6)

[Back to BioLiP]