Structure of PDB 3le8 Chain B Binding Site BS01

Receptor Information
>3le8 Chain B (length=276) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLAL
VRAAKRVPGSVVVVSIFVNPMRTPDDDLAQLRAEGVEIAFTPTTAAMYPD
GLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDY
QQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVA
LSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPL
NGSGRLLVAARLGTTRLLDNIAIEIG
Ligand information
Ligand ID2B5
InChIInChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyCYMXZVQAGCGDHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc(n2CC(=O)O)CNC(=O)c3cc4ccccc4o3
CACTVS 3.352COc1ccc2n(CC(O)=O)c(CNC(=O)c3oc4ccccc4c3)cc2c1
FormulaC21 H18 N2 O5
Name2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid
ChEMBLCHEMBL1229883
DrugBank
ZINCZINC000044459905
PDB chain3le8 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3le8 Optimization of the interligand overhauser effect for fragment linking: application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P38 T39 M40 H44 G46 H47 T186 V187 M195 S196
Binding residue
(residue number reindexed from 1)		P38 T39 M40 H44 G46 H47 T174 V175 M183 S184
Annotation score1
Binding affinityMOAD: Kd=860nM
BindingDB: Kd=860nM
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) M40 H44 H47 D76 D77 Q80 K148 S184 S185 R186
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:3le8, PDBe:3le8, PDBj:3le8
PDBsum3le8
PubMed20232910
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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