Structure of PDB 8owr Chain C Binding Site BS02
Receptor Information
>8owr Chain C (length=206) Species:
246196
(Mycolicibacterium smegmatis MC2 155) [
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HHDMAGVKALVTAGGTREPLDPVRFIGNRSSGKQGYAVARVLAQRGADVT
LIAGNTAGLIDPAGVEMVHIGSATQLRDAVSKHAPDANVLVMAAAVADFR
PAHVASSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFAAETGDANGDVL
FHARAKLERKGCDLLVVNADGWLLSADGTESALEHGSKTLMATRIVDSIA
AFLKSQ
Ligand information
Ligand ID
W5E
InChI
InChI=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)
InChIKey
YLJSVPRLLLDXAV-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
c1cc(cc(c1)O)c2ccc3c(c2)c(cn3c4ccc(c(c4)O)O)C(=O)C(=O)O
CACTVS 3.385
Oc1cccc(c1)c2ccc3n(cc(C(=O)C(O)=O)c3c2)c4ccc(O)c(O)c4
Formula
C22 H15 N O6
Name
2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain
8owr Chain C Residue 503 [
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Receptor-Ligand Complex Structure
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PDB
8owr
Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
Resolution
2.439 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 score
1
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
PDBsum
8owr
PubMed
UniProt
A0QWT2
|COABC_MYCS2 Coenzyme A biosynthesis bifunctional protein CoaBC (Gene Name=coaBC)
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