Structure of PDB 2fhh Chain J Binding Site BS01

Receptor Information
>2fhh Chain J (length=222) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIVALKYPGGVVMAGDRRSTQGNMISGRDVRKVYITDDYTATGIAGTAA
VAVEFARLYAVELEHYEKLEGVPLTFAGKINRLAIMVRGNLAAAMQGLLA
LPLLAGYDIHASDPQSAGRIVSFDAAGGWNIEEEGYQAVGSGSLFAKSSM
KKLYSQVTDGDSGLRVAVEALYDAADDDSATGGPDLVRGIFPTAVIIDAD
GAVDVPESRIAELARAIIESRS
Ligand information
Ligand IDM1N
InChIInChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
InChIKeyMQMHIOPMTAJOHV-RTWAWAEBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O)O
OpenEye OEToolkits 1.5.0B(C(CC(C)C)NC(=O)C(Cc1cccc2c1cccc2)NC(=O)N3CCOCC3)(O)O
OpenEye OEToolkits 1.5.0B([C@H](CC(C)C)NC(=O)[C@@H](Cc1cccc2c1cccc2)NC(=O)N3CCOCC3)(O)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O)O
ACDLabs 10.04O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc2c1ccccc1ccc2)N3CCOCC3
FormulaC23 H32 B N3 O5
Name(1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID;
N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID
ChEMBLCHEMBL1234151
DrugBankDB04732
ZINCZINC000169748489
PDB chain2fhh Chain J Residue 273 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fhh Structure of the Mycobacterium tuberculosis proteasome and mechanism of inhibition by a peptidyl boronate.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		T301 T321 Q322 S327 K333 A346 G347 T348 A349
Binding residue
(residue number reindexed from 1)		T1 T21 Q22 S27 K33 A46 G47 T48 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:0010498 proteasomal protein catabolic 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:2fhh, PDBe:2fhh, PDBj:2fhh
PDBsum2fhh
PubMed16468986
UniProtP9WHT9|PSB_MYCTU Proteasome subunit beta (Gene Name=prcB)

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