Structure of PDB 8owp Chain C Binding Site BS02

Receptor Information

>8owp Chain C (length=208) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HDMAGVKALVTAGGTREPLDPVRFIGNRSSGKQGYAVARVLAQRGADVTL
IAGNTAGLIDPAGVEMVHIGSATQLRDAVSKHAPDANVLVMAAAVADFRP
AHVAAAEPSSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFAAETGDANG
DVLFHARAKLERKGCDLLVVNADGWLLSADGTESALEHGSKTLMATRIVD
SIAAFLKS

Ligand information

Ligand ID

W52

InChI

InChI=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)

InChIKey

JLROENQELDGFNR-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc3c(c2)c(cn3c4ccc(cc4)O)C(=O)C(=O)O
CACTVS 3.385	Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(ccc23)c4ccccc4

Formula

C22 H15 N O4

Name

2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid

ChEMBL

DrugBank

ZINC

PDB chain

8owp Chain C Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	8owp Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
Resolution	1.993 Å
Binding residue (original residue number in PDB)	S213 S214 G215 K216 Q217 A277 A278 F332 A333 V360 N362
Binding residue (residue number reindexed from 1)	S29 S30 G31 K32 Q33 A93 A94 F141 A142 V169 N171
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:8owp, PDBe:8owp, PDBj:8owp
PDBsum	8owp
PubMed
UniProt	A0QWT2\|COABC_MYCS2 Coenzyme A biosynthesis bifunctional protein CoaBC (Gene Name=coaBC)

[Back to BioLiP]