Structure of PDB 5m2b Chain Y Binding Site BS02

Receptor Information
>5m2b Chain Y (length=211) Species: 9606,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFKFQHGVIAAVDSRASAGSYISALRVNKVIEINPYLLGTMSGCAA
DCQYWERLLAKECRLYYLRNGERISVSAASKLLSNMMCQYRGMGLSMGSM
ICGWDKKGPGLYYVDEHGTRLSGNMFSTGSGNTYAYGVLDSNYKWDLSVE
DALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVK
EEEGSFNNVIG
Ligand information
Ligand ID7DX
InChIInChI=1S/C28H27N3O3S/c32-26(16-22(28(33)34)18-7-3-1-4-8-18)31-25-14-13-20-11-12-21(15-23(20)29-25)27-30-24(17-35-27)19-9-5-2-6-10-19/h2,5-6,9-15,17-18,22H,1,3-4,7-8,16H2,(H,33,34)(H,29,31,32)/t22-/m0/s1
InChIKeyAPWRCWKBBYBSJJ-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4ccccc4)C5CCCCC5
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2csc(n2)c3ccc4ccc(nc4c3)NC(=O)CC(C5CCCCC5)C(=O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2csc(n2)c3ccc4ccc(nc4c3)NC(=O)C[C@@H](C5CCCCC5)C(=O)O
CACTVS 3.385OC(=O)[CH](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4ccccc4)C5CCCCC5
FormulaC28 H27 N3 O3 S
Name(2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid
ChEMBL
DrugBank
ZINCZINC000145824244
PDB chain5m2b Chain Y Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5m2b Structural Elucidation of a Nonpeptidic Inhibitor Specific for the Human Immunoproteasome.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T1 V31 K33 S46 G47 A49 S130
Binding residue
(residue number reindexed from 1)		T1 V31 K33 S46 G47 A49 S130
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:5m2b, PDBe:5m2b, PDBj:5m2b
PDBsum5m2b
PubMed28098422
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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