Structure of PDB 4u0g Chain M Binding Site BS01

Receptor Information
>4u0g Chain M (length=173) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVYERLLSERIIFLGSEVNDEIANRLCAQILLLAAEDASKDISLYINSPG
GSISAGMAIYDTMVLAPCDIATYAMGMAASMGEFLLAAGTKGKRYALPHA
RILMHQPLGGVTGSAADIAIQAEQFAVIKKEMFRLNAEFTGQPIERIEAD
SDRDRWFTAAEALEYGFVDHIIT
Ligand information
Ligand IDZIL
InChIInChI=1S/C20H30N2O5/c1-5-14(4)17(18(23)21-16(19(24)25)11-13(2)3)22-20(26)27-12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t14-,16-,17-/m0/s1
InChIKeyBSRAGXJNZJMFMY-XIRDDKMYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)CC)CC(C)C
OpenEye OEToolkits 1.9.2CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)OCc1ccccc1
CACTVS 3.385CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(O)=O
OpenEye OEToolkits 1.9.2CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)OCc1ccccc1
CACTVS 3.385CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O
FormulaC20 H30 N2 O5
NameN-[(benzyloxy)carbonyl]-L-isoleucyl-L-leucine;
Z-Ile-Leu
ChEMBL
DrugBank
ZINCZINC000004535717
PDB chain4u0g Chain M 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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PDB4u0g Crystal structure of Mycobacterium tuberculosis ClpP1P2 suggests a model for peptidase activation by AAA+ partner binding and substrate delivery.
Resolution3.1978 Å
Binding residue
(original residue number in PDB)		G69 S70 I71 M99 H123 P125 L126 F143 M150
Binding residue
(residue number reindexed from 1)		G51 S52 I53 M81 H105 P107 L108 F125 M132
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G69 S98 M99 H123 D172
Catalytic site (residue number reindexed from 1) G51 S80 M81 H105 D154
Enzyme Commision number 3.4.21.92: endopeptidase Clp.
Gene Ontology
Molecular Function
GO:0004176 ATP-dependent peptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
GO:0051117 ATPase binding
Biological Process
GO:0006508 proteolysis
GO:0006515 protein quality control for misfolded or incompletely synthesized proteins
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009368 endopeptidase Clp complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4u0g, PDBe:4u0g, PDBj:4u0g
PDBsum4u0g
PubMed25267638
UniProtP9WPC5|CLPP1_MYCTU ATP-dependent Clp protease proteolytic subunit 1 (Gene Name=clpP1)

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