Structure of PDB 8owb Chain A Binding Site BS02

Receptor Information

>8owb Chain A (length=213) 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
PAHVAAAKIKPSSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFAAETGD
ANGDVLFHARAKLERKGCDLLVVNANDGWLLSADGTESALEHGSKTLMAT
RIVDSIAAFLKSQ

Ligand information

Ligand ID

VE6

InChI

InChI=1S/C16H10BrNO4/c17-9-1-6-14-12(7-9)13(15(20)16(21)22)8-18(14)10-2-4-11(19)5-3-10/h1-8,19H,(H,21,22)

InChIKey

NEGBLGBTHUZBGM-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1n2cc(c3c2ccc(c3)Br)C(=O)C(=O)O)O
CACTVS 3.385	Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(Br)ccc23

Formula

C16 H10 Br N O4

Name

2-[5-bromanyl-1-(4-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid;
2-(5-bromo-1-(4-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid

ChEMBL

DrugBank

ZINC

PDB chain

8owb 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	8owb Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
Resolution	2.25 Å
Binding residue (original residue number in PDB)	G215 K216 Q217 A277 F332 A333 A334 N362
Binding residue (residue number reindexed from 1)	G32 K33 Q34 A94 F144 A145 A146 N174
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:8owb, PDBe:8owb, PDBj:8owb
PDBsum	8owb
PubMed
UniProt	A0QWT2\|COABC_MYCS2 Coenzyme A biosynthesis bifunctional protein CoaBC (Gene Name=coaBC)

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