Structure of PDB 6ocw Chain H Binding Site BS01

Receptor Information
>6ocw Chain H (length=222) Species: 83332 (Mycobacterium tuberculosis H37Rv) [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 IDM6M
InChIInChI=1S/C25H31F2N5O5/c1-14-6-4-5-9-32(14)22(33)12-20(30-25(36)21-10-15(2)37-31-21)24(35)29-16(3)23(34)28-13-17-7-8-18(26)11-19(17)27/h7-8,10-11,14,16,20H,4-6,9,12-13H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)/t14-,16-,20-/m0/s1
InChIKeyXOTJQAONWIKZEB-UVFQYZLESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O)CC(N3C(C)CCCC3)=O)C
CACTVS 3.385C[CH]1CCCCN1C(=O)C[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](C)C(=O)NCc3ccc(F)cc3F
CACTVS 3.385C[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](C)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(=O)NCc3ccc(cc3F)F
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)NC(CC(=O)N2CCCCC2C)C(=O)NC(C)C(=O)NCc3ccc(cc3F)F
FormulaC25 H31 F2 N5 O5
NameN-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
ChEMBLCHEMBL4461010
DrugBank
ZINC
PDB chain6ocw Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ocw Selective Phenylimidazole-Based Inhibitors of theMycobacterium tuberculosisProteasome.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T1 S20 T21 Q22 S27 V31 K33 I45 G47 T48 A49 A52
Binding residue
(residue number reindexed from 1)		T1 S20 T21 Q22 S27 V31 K33 I45 G47 T48 A49 A52
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,IC50=0.007uM
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:6ocw, PDBe:6ocw, PDBj:6ocw
PDBsum6ocw
PubMed31560200
UniProtP9WHT9|PSB_MYCTU Proteasome subunit beta (Gene Name=prcB)

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