Structure of PDB 5lf1 Chain V Binding Site BS02

Receptor Information
>5lf1 Chain V (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIAGVVYKDGIVLGADTRATEGMVVADKNCSKIHFISPNIYCCGAGTAA
DTDMTTQLISSNLELHSLSTGRLPRVVTANRMLKQMLFRYQGYIGAALVL
GGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAVFEDKFRPDMEEEE
AKNLVSEAIAAGIFNDLGSGSNIDLCVISKNKLDFLRPYTVPNKKGTRLG
RYRCEKGTTAVLTEKITPLE
Ligand information
Ligand ID6VC
InChIInChI=1S/C20H40N2O6/c1-13(2)8-6-7-9-17(25)21-16(11-23)19(27)22-15(10-14(3)4)18(26)20(5,28)12-24/h13-16,18,23-24,26,28H,6-12H2,1-5H3,(H,21,25)(H,22,27)/t15-,16-,18+,20-/m0/s1
InChIKeyFMSNRWQINDLCNQ-YTXYEVPYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)CCCCC(=O)NC(CO)C(=O)NC(CC(C)C)C(C(C)(CO)O)O
OpenEye OEToolkits 2.0.5CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@H]([C@](C)(CO)O)O
CACTVS 3.385CC(C)CCCCC(=O)N[CH](CO)C(=O)N[CH](CC(C)C)[CH](O)[C](C)(O)CO
CACTVS 3.385CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@](C)(O)CO
FormulaC20 H40 N2 O6
Name~{N}-[(2~{S})-1-[[(2~{S},3~{R},4~{S})-2,6-dimethyl-1,2,3-tris(oxidanyl)heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-6-methyl-heptanamide;
Dihydroeponemycin bound form
ChEMBL
DrugBank
ZINCZINC000584904987
PDB chain5lf1 Chain V Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lf1 The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T1 A20 T21 G47 A49 G168
Binding residue
(residue number reindexed from 1)		T1 A20 T21 G47 A49 G168
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S129 D166 S169
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S129 D166 S169
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:5lf1, PDBe:5lf1, PDBj:5lf1
PDBsum5lf1
PubMed27493187
UniProtQ99436|PSB7_HUMAN Proteasome subunit beta type-7 (Gene Name=PSMB7)

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