Structure of PDB 3isj Chain A Binding Site BS01

Receptor Information
>3isj Chain A (length=287) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVR
AAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAF
TPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRP
DRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYL
DPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLEL
RDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT
Ligand information
Ligand IDA8D
InChIInChI=1S/C11H12N2O4S/c1-17-8-3-4-9-7(5-8)6-10(12-9)11(14)13-18(2,15)16/h3-6,12H,1-2H3,(H,13,14)
InChIKeyDXGOZIMONBKDBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2[nH]c(cc2c1)C(=O)N[S](C)(=O)=O
ACDLabs 12.01COc1ccc2nc(cc2c1)C(=O)NS(C)(=O)=O
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc([nH]2)C(=O)NS(=O)(=O)C
FormulaC11 H12 N2 O4 S
Name5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000145670364
PDB chain3isj Chain A Residue 308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3isj Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H44 G46 H47 K160 V187 M195
Binding residue
(residue number reindexed from 1)		H42 G44 H45 K158 V185 M193
Annotation score1
Binding affinityMOAD: Kd=210uM
PDBbind-CN: -logKd/Ki=3.68,Kd=210uM
Enzymatic activity
Catalytic site (original residue number in PDB) M40 H44 H47 D88 D89 Q92 K160 S196 S197 R198
Catalytic site (residue number reindexed from 1) M38 H42 H45 D86 D87 Q90 K158 S194 S195 R196
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004592 pantoate-beta-alanine ligase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0015940 pantothenate biosynthetic process
GO:0019482 beta-alanine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3isj, PDBe:3isj, PDBj:3isj
PDBsum3isj
PubMed19780086
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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