Structure of PDB 5l5s Chain Y Binding Site BS02

Receptor Information
>5l5s Chain Y (length=211) Species: 9606,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFKFQHGVIAAVDSRASAGSYISALRMNKVIEINPYLLGTMSGCAA
DCQYWERLLAKECRLYYLRNGERISVSAASKLLSNMMCQYRGMGLSMGSM
ICGWDKKGPGLYYVDEHGTRLSGNMFSTGSGNTYAYGVLDSNYKWDLSVE
DALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVK
EEEGSFNNVIG
Ligand information
Ligand ID39V
InChIInChI=1S/C37H40N4O5/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/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
InChIKeyGCKVAOQLUKFJOV-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
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
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
ACDLabs 12.01O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5
FormulaC37 H40 N4 O5
NameN-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
ChEMBL
DrugBank
ZINCZINC000098208414
PDB chain5l5s Chain Y 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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PDB5l5s A humanized yeast proteasome identifies unique binding modes of inhibitors for the immunosubunit beta 5i.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T1 R19 A20 S21 S27 M31 K33 M45 G47 C48 A49 S96 Y169
Binding residue
(residue number reindexed from 1)		T1 R19 A20 S21 S27 M31 K33 M45 G47 C48 A49 S96 Y169
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5l5s, PDBe:5l5s, PDBj:5l5s
PDBsum5l5s
PubMed27789522
UniProtP28062|PSB8_HUMAN Proteasome subunit beta type-8 (Gene Name=PSMB8);
P30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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