Structure of PDB 8ow5 Chain B Binding Site BS02

Receptor Information
>8ow5 Chain B (length=224) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HDMAGVKALVTAGGTREPLDPVRFIGNRSSGKQGYAVARVLAQRGADVTL
IAGNTAGLIDPAGVEMVHIGSATQLRDAVSKHAPDANVLVMAAAVADFRP
AHVAAAKIKKGASEPSSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFAA
ETGDANGDVLFHARAKLERKGCDLLVVNAVGENRAFEDGWLLSADGTESA
LEHGSKTLMATRIVDSIAAFLKSQ
Ligand information
Ligand IDVEO
InChIInChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKeyYEBJVSLNUMZXRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2[nH]c(cc2c1)C(O)=O
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)cc([nH]2)C(=O)O
FormulaC10 H9 N O3
Name5-methoxy-1H-indole-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8ow5 Chain B Residue 501 [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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PDB8ow5 Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		S213 G215 Q217
Binding residue
(residue number reindexed from 1)		S29 G31 Q33
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.36: phosphopantothenoylcysteine decarboxylase.
6.3.2.5: phosphopantothenate--cysteine ligase (CTP).
External links
PDB RCSB:8ow5, PDBe:8ow5, PDBj:8ow5
PDBsum8ow5
PubMed
UniProtA0QWT2|COABC_MYCS2 Coenzyme A biosynthesis bifunctional protein CoaBC (Gene Name=coaBC)

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