Structure of PDB 6iw7 Chain J Binding Site BS01

Receptor Information
>6iw7 Chain J (length=195) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YILPSFIEHSSFGVKESNPYNKLFEERIIFLGVQVDDASANDIMAQLLVL
ESLDPDRDITMYINSPGGGFTSLMAIYDTMQYVRADIQTVCLGQAASAAA
VLLAAGTPGKRMALPNARVLIHQPSLSGVIQGQFSDLEIQAAEIERMRTL
METTLARHTGKDAGVIRKDTDRDKILTAEEAKDYGIIDTVLEYRK
Ligand information
Ligand IDS0R
InChIInChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyPOLGZPYHEPOBFG-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)c1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)O)NC(=O)c1ccccc1
CACTVS 3.385CC(C)C[CH](NC(=O)c1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)O)NC(=O)c1ccccc1
FormulaC13 H17 N O3
Name(2S)-2-benzamido-4-methyl-pentanoic acid
ChEMBLCHEMBL22902
DrugBank
ZINCZINC000000399556
PDB chain6iw7 Chain J Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6iw7 structural insights into Mycobacterium tuberculosis ClpP1P2 inhibition by Cediranib: implications for developing antimicrobial agents targeting Clp protease
Resolution2.69212 Å
Binding residue
(original residue number in PDB)		G81 A111 P137 S138 M164
Binding residue
(residue number reindexed from 1)		G68 A98 P124 S125 M151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G81 S110 A111 H135 D186
Catalytic site (residue number reindexed from 1) G68 S97 A98 H122 D173
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:0005515 protein binding
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:0009274 peptidoglycan-based cell wall
GO:0009368 endopeptidase Clp complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6iw7, PDBe:6iw7, PDBj:6iw7
PDBsum6iw7
PubMed
UniProtP9WPC3|CLPP2_MYCTU ATP-dependent Clp protease proteolytic subunit 2 (Gene Name=clpP2)

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