Structure of PDB 1j2q Chain H Binding Site BS01

Receptor Information
>1j2q Chain H (length=202) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTVGLVCKDGVVMATEKRATMGNFIASKAAKKIYQIADRMAMTTAGSVG
DAQFLARIIKIEANLYEIRRERKPTVRAIATLTSNLLNSYRYFPYLVQLL
IGGIDSEGKSIYSIDPIGGAIEEKDIVATGSGSLTAYGVLEDRFTPEIGV
DEAVELAVRAIYSAMKRDSASGDGIDVVKITEDEFYQYSPEEVEQILAKF
RK
Ligand information
Ligand IDCIB
InChIInChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
InChIKeyFMYKJLXRRQTBOR-BZSNNMDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C
CACTVS 3.341CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(C)=O)C=O
CACTVS 3.341CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O
OpenEye OEToolkits 1.5.0CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C)CC(C)C)C
FormulaC20 H37 N3 O4
Name2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE;
CALPAIN IHIBITOR I
ChEMBLCHEMBL304784
DrugBankDB07558
ZINCZINC000003826241
PDB chain1j2q Chain H Residue 1001 [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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PDB1j2q Investigations on the Maturation and Regulation of Archaebacterial Proteasomes
Resolution2.83 Å
Binding residue
(original residue number in PDB)		T1 A20 T21 M22 K33 G47 V49
Binding residue
(residue number reindexed from 1)		T1 A20 T21 M22 K33 G47 V49
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T1 E17 R19 K33 G47 S129 D166 S169
Catalytic site (residue number reindexed from 1) T1 E17 R19 K33 G47 S131 D168 S171
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004298 threonine-type endopeptidase activity
GO:0005515 protein binding
Biological Process
GO:0006508 proteolysis
GO:0010498 proteasomal protein catabolic process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0000502 proteasome complex
GO:0005737 cytoplasm
GO:0005839 proteasome core complex
GO:0019774 proteasome core complex, beta-subunit complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1j2q, PDBe:1j2q, PDBj:1j2q
PDBsum1j2q
PubMed12614609
UniProtQ9P996|PSB_ARCFU Proteasome subunit beta (Gene Name=psmB)

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