Structure of PDB 5lf7 Chain b Binding Site BS01

Receptor Information
>5lf7 Chain b (length=203) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIMAVQFDGGVVLGADSRTTTGSYIANRVTDKLTPIHDRIFCCRSGSAA
DTQAVADAVTYQLGFHSIELNEPPLVHTAASLFKEMCYRYREDLMAGIII
AGWDPQEGGQVYSVPMGGMMVRQSFAIGGSGSSYIYGYVDATYREGMTKE
ECLQFTANALALAMERDGSSGGVIRLAAIAESGVERQVLLGDQIPKFAVA
TLP
Ligand information
Ligand ID6V8
InChIInChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyMXAYKZJJDUDWDS-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
OpenEye OEToolkits 2.0.5B(C(CC(C)C)NC(=O)CNC(=O)c1cc(ccc1Cl)Cl)(O)O
OpenEye OEToolkits 2.0.5B([C@H](CC(C)C)NC(=O)CNC(=O)c1cc(ccc1Cl)Cl)(O)O
CACTVS 3.385CC(C)C[CH](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
FormulaC14 H19 B Cl2 N2 O4
Name[(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic acid
ChEMBLCHEMBL2141296
DrugBankDB09570
ZINCZINC000169946773
PDB chain5lf7 Chain b Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lf7 The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T2 T21 T22 G48 A50
Binding residue
(residue number reindexed from 1)		T1 T20 T21 G47 A49
Annotation score1
Enzymatic activity
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:5lf7, PDBe:5lf7, PDBj:5lf7
PDBsum5lf7
PubMed27493187
UniProtP28072|PSB6_HUMAN Proteasome subunit beta type-6 (Gene Name=PSMB6)

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