Structure of PDB 4qlt Chain Y Binding Site BS02

Receptor Information
>4qlt Chain Y (length=212) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAA
DCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTM
ICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSV
EDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKV
KEEEGSFNNVIG
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 chain4qlt Chain Y Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qlt Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes
Resolution2.8 Å
Binding residue
(original residue number in PDB)		T1 R19 A20 T21 V31 K33 G47 G48 A49 S96 Y170
Binding residue
(residue number reindexed from 1)		T1 R19 A20 T21 V31 K33 G47 G48 A49 S96 Y170
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S131 D168 S171
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S131 D168 S171
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:4qlt, PDBe:4qlt, PDBj:4qlt
PDBsum4qlt
PubMed25006746
UniProtP30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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