Structure of PDB 6hub Chain H Binding Site BS01

Receptor Information
>6hub Chain H (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIAGVVYKDGIVLGADTRATEGMVVADKNCSKIHFISPNIYCCGAGTAA
DTDMTTQLISSNLELHSLSTGRLPRVVTANRMLKQMLFRYQGYIGAALVL
GGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAVFEDKFRPDMEEEE
AKNLVSEAIAAGIFNDLGSGGNIDLCVISKNKLDFLRPYTVPNKKGTRLG
RYRCEKGTTAVLTEKITPL
Ligand information
Ligand IDGRW
InChIInChI=1S/C31H45N7O6S/c1-20(2)16-26(35-30(41)27(37-38-33)18-22-8-6-5-7-9-22)29(40)36-28(21(3)39)31(42)34-25(14-15-45(4,43)44)17-23-10-12-24(19-32)13-11-23/h5-13,20-21,25-28,39H,14-19,32H2,1-4H3,(H,34,42)(H,35,41)(H,36,40)/t21-,25-,26+,27-,28+/m1/s1
InChIKeyXLNBYEKPCUBUPH-GSQIWVKLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H]([C@@H](C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N=[N+]=[N-])O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH]([CH](C)O)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N+]=[N-]
FormulaC31 H45 N7 O6 S
Name
ChEMBL
DrugBank
ZINC
PDB chain6hub Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6hub Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T1 T21 G47 T48 A49 D53 S129
Binding residue
(residue number reindexed from 1)		T1 T21 G47 T48 A49 D53 S129
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.10,IC50=8nM
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:6hub, PDBe:6hub, PDBj:6hub
PDBsum6hub
PubMed30657666
UniProtQ99436|PSB7_HUMAN Proteasome subunit beta type-7 (Gene Name=PSMB7)

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