Structure of PDB 5lf7 Chain H Binding Site BS02

Receptor Information
>5lf7 Chain H (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 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 H Residue 305 [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 A21 T22 E23 A47 G48 T49 A50
Binding residue
(residue number reindexed from 1)		T1 A20 T21 E22 A46 G47 T48 A49
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T2 D18 R20 K34 G48 S130 D167 S170
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:5lf7, PDBe:5lf7, PDBj:5lf7
PDBsum5lf7
PubMed27493187
UniProtQ99436|PSB7_HUMAN Proteasome subunit beta type-7 (Gene Name=PSMB7)

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