Structure of PDB 5lf4 Chain N Binding Site BS01

Receptor Information
>5lf4 Chain N (length=202) 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
TL
Ligand information
Ligand ID6V7
InChIInChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18-,19-/m0/s1
InChIKeySJFBTAPEPRWNKH-JVPBZIDWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)c1cccc(n1)c2ccccc2)(O)O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)c1cccc(n1)c2ccccc2)[CH](C)O)B(O)O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)c2ccccc2)[C@H](C)O)B(O)O
OpenEye OEToolkits 2.0.5B([C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)c1cccc(n1)c2ccccc2)(O)O
FormulaC21 H28 B N3 O5
Name[(1~{R})-3-methyl-1-[[(2~{S},3~{S})-3-oxidanyl-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]boronic acid
ChEMBL
DrugBank
ZINCZINC000206676736
PDB chain5lf4 Chain N Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lf4 The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		T2 T21 T22 T23 S47 G48 A50
Binding residue
(residue number reindexed from 1)		T1 T20 T21 T22 S46 G47 A49
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T2 D18 R20 K34 G48 S131 D168 S171
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:5lf4, PDBe:5lf4, PDBj:5lf4
PDBsum5lf4
PubMed27493187
UniProtP28072|PSB6_HUMAN Proteasome subunit beta type-6 (Gene Name=PSMB6)

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