Structure of PDB 6thc Chain B Binding Site BS05

Receptor Information
>6thc Chain B (length=223) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHDMAGVKALVTAGGTREPLDPVRFIGNRSSGKQGYAVARVLAQRGADVT
LIAGNTAGLIDPAGVEMVHIGSATQLRDAVSKHAPDANVLVMAAAVADFR
PAHVAAAKIKKGASEPSSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFA
AETVLFHARAKLERKGCDLLVVNAVGENRAFEVDHNDGWLLSADGTESAL
EHGSKTLMATRIVDSIAAFLKSQ
Ligand information
Ligand IDN9N
InChIInChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H
InChIKeyZRDYULMDEGRWRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)c2ccc(c(c2O)O)O)O
CACTVS 3.385Oc1ccc(cc1)C(=O)c2ccc(O)c(O)c2O
FormulaC13 H10 O5
Name(4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone
ChEMBLCHEMBL3182152
DrugBank
ZINCZINC000000507420
PDB chain6thc Chain B Residue 505 [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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PDB6thc Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Resolution2.033 Å
Binding residue
(original residue number in PDB)		R260 S264 D308 V310 G313 A314
Binding residue
(residue number reindexed from 1)		R77 S81 D125 V127 G130 A131
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N211
Catalytic site (residue number reindexed from 1) N28
Enzyme Commision number 4.1.1.36: phosphopantothenoylcysteine decarboxylase.
6.3.2.5: phosphopantothenate--cysteine ligase (CTP).
External links
PDB RCSB:6thc, PDBe:6thc, PDBj:6thc
PDBsum6thc
PubMed33420031
UniProtA0QWT2|COABC_MYCS2 Coenzyme A biosynthesis bifunctional protein CoaBC (Gene Name=coaBC)

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