Structure of PDB 8owr Chain C Binding Site BS02

Receptor Information
>8owr Chain C (length=206) 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
PAHVASSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFAAETGDANGDVL
FHARAKLERKGCDLLVVNADGWLLSADGTESALEHGSKTLMATRIVDSIA
AFLKSQ
Ligand information
Ligand IDW5E
InChIInChI=1S/C22H15NO6/c24-15-3-1-2-12(8-15)13-4-6-18-16(9-13)17(21(27)22(28)29)11-23(18)14-5-7-19(25)20(26)10-14/h1-11,24-26H,(H,28,29)
InChIKeyYLJSVPRLLLDXAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)c2ccc3c(c2)c(cn3c4ccc(c(c4)O)O)C(=O)C(=O)O
CACTVS 3.385Oc1cccc(c1)c2ccc3n(cc(C(=O)C(O)=O)c3c2)c4ccc(O)c(O)c4
FormulaC22 H15 N O6
Name2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8owr Chain C Residue 503 [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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PDB8owr Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
Resolution2.439 Å
Binding residue
(original residue number in PDB)
S213 G215 K216 Q217 G218 F332 V360 N362
Binding residue
(residue number reindexed from 1)
S30 G32 K33 Q34 G35 F138 V166 N168
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:8owr, PDBe:8owr, PDBj:8owr
PDBsum8owr
PubMed
UniProtA0QWT2|COABC_MYCS2 Coenzyme A biosynthesis bifunctional protein CoaBC (Gene Name=coaBC)

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