Structure of PDB 8owp Chain A Binding Site BS03

Receptor Information
>8owp Chain A (length=214) 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
PAHVAAAKIKEPSSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFAAETG
DANGDVLFHARAKLERKGCDLLVVNANDGWLLSADGTESALEHGSKTLMA
TRIVDSIAAFLKSQ
Ligand information
Ligand IDW52
InChIInChI=1S/C22H15NO4/c24-17-9-7-16(8-10-17)23-13-19(21(25)22(26)27)18-12-15(6-11-20(18)23)14-4-2-1-3-5-14/h1-13,24H,(H,26,27)
InChIKeyJLROENQELDGFNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc3c(c2)c(cn3c4ccc(cc4)O)C(=O)C(=O)O
CACTVS 3.385Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(ccc23)c4ccccc4
FormulaC22 H15 N O4
Name2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8owp Chain A Residue 504 [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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PDB8owp Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
Resolution1.993 Å
Binding residue
(original residue number in PDB)		T199 G210 N211 A278 A280 D281 F282 L304
Binding residue
(residue number reindexed from 1)		T16 G27 N28 A95 A97 D98 F99 L117
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:8owp, PDBe:8owp, PDBj:8owp
PDBsum8owp
PubMed
UniProtA0QWT2|COABC_MYCS2 Coenzyme A biosynthesis bifunctional protein CoaBC (Gene Name=coaBC)

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