Structure of PDB 3ivg Chain B Binding Site BS01

Receptor Information
>3ivg Chain B (length=275) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALV
RAAKRVPGSVVVVSIFVNPMQTPDDDLAQLRAEGVEIAFTPTTAAMYPDG
LRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQ
QLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVAL
SAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLN
GSGRLLVAARLGTTRLLDNIAIEIG
Ligand information
Ligand IDFG5
InChIInChI=1S/C20H18N2O6S/c1-27-16-6-7-17-14(9-16)8-15(22(17)12-19(23)24)11-21-29(25,26)20-10-13-4-2-3-5-18(13)28-20/h2-10,21H,11-12H2,1H3,(H,23,24)
InChIKeyWZHKFPDZEVEAJG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1ccc2n(CC(O)=O)c(CN[S](=O)(=O)c3oc4ccccc4c3)cc2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc(n2CC(=O)O)CNS(=O)(=O)c3cc4ccccc4o3
ACDLabs 11.02O=C(O)Cn1c4ccc(OC)cc4cc1CNS(=O)(=O)c3oc2ccccc2c3
FormulaC20 H18 N2 O6 S
Name(2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1H-indol-1-yl)acetic acid
ChEMBL
DrugBank
ZINCZINC000058633685
PDB chain3ivg Chain B Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ivg Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P38 T39 M40 H44 G46 H47 Q72 V142 K160 V187 S196
Binding residue
(residue number reindexed from 1)		P37 T38 M39 H43 G45 H46 Q71 V129 K147 V174 S183
Annotation score1
Binding affinityMOAD: Kd=50uM
PDBbind-CN: -logKd/Ki=4.30,Kd=50uM
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) M39 H43 H46 D75 D76 Q79 K147 S183 S184 R185
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:3ivg, PDBe:3ivg, PDBj:3ivg
PDBsum3ivg
PubMed19780086
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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