Structure of PDB 8owr Chain A Binding Site BS02

Receptor Information

>8owr Chain A (length=212) 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
PAHVAAAKISSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFAAETGDAN
GDVLFHARAKLERKGCDLLVVNAVNDGWLLSADGTESALEHGSKTLMATR
IVDSIAAFLKSQ

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 A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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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 Q217 F332 A333 V360 N362
Binding residue (residue number reindexed from 1)	S30 G32 Q34 F142 A143 V170 N172
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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