Structure of PDB 3imc Chain A Binding Site BS01

Receptor Information
>3imc 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]
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRA
AKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFT
PTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPD
RVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLD
PAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELR
DIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTF
Ligand information
Ligand IDBZ3
InChIInChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
InChIKeyDWAQDRSOVMLGRQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1ccc2[nH]ccc2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc[nH]2
ACDLabs 11.02O(c1cc2c(cc1)ncc2)C
FormulaC9 H9 N O
Name5-methoxy-1H-indole
ChEMBLCHEMBL280311
DrugBank
ZINCZINC000000158156
PDB chain3imc Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3imc Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H44 G46 H47 K160 P185 V187
Binding residue
(residue number reindexed from 1)		H41 G43 H44 K157 P182 V184
Annotation score1
Binding affinityMOAD: Kd=1100uM
PDBbind-CN: -logKd/Ki=2.96,Kd=1100uM
BindingDB: Kd=1100000nM
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) M37 H41 H44 D85 D86 Q89 K157 S193 S194 R195
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
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Cellular Component
External links
PDB RCSB:3imc, PDBe:3imc, PDBj:3imc
PDBsum3imc
PubMed19780086
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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