Structure of PDB 8owq Chain A Binding Site BS04

Receptor Information
>8owq Chain A (length=211) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHDMAGVKALVTAGGTREPLDPVRFIGNRSSGKQGYAVARVLAQRGADVT
LIAGNTAGLIDPAGVEMVHIGSATQLRDAVSKHAPDANVLVMAAAVADFR
PAHVAAAKIKSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFAAETGDAN
GDVLFHARAKLERKGCDLLVVNAVDGWLLSADGTESALEHGSKTLMATRI
VDSIAAFLKSQ
Ligand information
Ligand IDW4X
InChIInChI=1S/C22H15NO5/c24-19-9-7-15(11-20(19)25)23-12-17(21(26)22(27)28)16-10-14(6-8-18(16)23)13-4-2-1-3-5-13/h1-12,24-25H,(H,27,28)
InChIKeyWKTMYKMXGIXMJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc3c(c2)c(cn3c4ccc(c(c4)O)O)C(=O)C(=O)O
CACTVS 3.385OC(=O)C(=O)c1cn(c2ccc(O)c(O)c2)c3ccc(cc13)c4ccccc4
FormulaC22 H15 N O5
Name2-[1-[3,4-bis(oxidanyl)phenyl]-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8owq Chain A Residue 505 [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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PDB8owq Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
Resolution2.106 Å
Binding residue
(original residue number in PDB)		R207 I292 K293 S301 I302
Binding residue
(residue number reindexed from 1)		R24 I109 K110 S111 I112
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:8owq, PDBe:8owq, PDBj:8owq
PDBsum8owq
PubMed
UniProtA0QWT2|COABC_MYCS2 Coenzyme A biosynthesis bifunctional protein CoaBC (Gene Name=coaBC)

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