Structure of PDB 5l5i Chain L Binding Site BS01

Receptor Information
>5l5i Chain L (length=222) Species: 9606,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNI
VMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYSR
RFFPYYVYNIIAGLDEDGKGAVYSFDPVGSYQREQCRAGGAAASLIMPFL
DNQVNFKNQYEPGTNGKVKKPLKYLSVEEVIKLVRDSFTSATERHIQVGD
GLEILIVTKDGVRKEFYELKRD
Ligand information
Ligand ID38X
InChIInChI=1S/C37H46N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h7-10,13-16,20,22,24-25,32-33,38,42H,4-6,11-12,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
InChIKeyWFCYBAJFPAJLJW-BVZMXYCPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(Cc2c1cccc2)C(=O)NC(C)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(CC5CCCCC5)C(=O)C(C)CO
ACDLabs 12.01O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)CC5CCCCC5
OpenEye OEToolkits 1.7.6CC1=C(Cc2c1cccc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](CC5CCCCC5)C(=O)[C@H](C)CO
CACTVS 3.385C[CH](CO)C(=O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)C4=C(C)c5ccccc5C4
CACTVS 3.385C[C@H](CO)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4
FormulaC37 H46 N4 O5
NameN-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
ChEMBL
DrugBank
ZINCZINC000098208410
PDB chain5l5i Chain K 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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PDB5l5i A humanized yeast proteasome identifies unique binding modes of inhibitors for the immunosubunit beta 5i.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S124 S130 Q132
Binding residue
(residue number reindexed from 1)		S124 S130 Q132
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Biological Process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005839 proteasome core complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5l5i, PDBe:5l5i, PDBj:5l5i
PDBsum5l5i
PubMed27789522
UniProtP20618|PSB1_HUMAN Proteasome subunit beta type-1 (Gene Name=PSMB1);
P23724|PSB6_YEAST Proteasome subunit beta type-6 (Gene Name=PRE7)

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