Structure of PDB 4ef6 Chain B Binding Site BS01

Receptor Information
>4ef6 Chain B (length=276) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALV
RAAKRVPGSVVVVSIFVNPMQRTPDDDLAQLRAEGVEIAFTPTTAAMYPD
GLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDY
QQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVA
LSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPL
NGSGRLLVAARLGTTRLLDNIAIEIG
Ligand information
Ligand IDI2E
InChIInChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)
InChIKeyUIYJGLLTSVRSBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCc1ccc2OCOc2c1
OpenEye OEToolkits 1.9.2c1cc2c(cc1CCC(=O)O)OCO2
ACDLabs 12.01O=C(O)CCc1ccc2OCOc2c1
FormulaC10 H10 O4
Name3-(1,3-benzodioxol-5-yl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000000031306
PDB chain4ef6 Chain B Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ef6 Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		H44 G46 K160 T186 V187 M195 S196
Binding residue
(residue number reindexed from 1)		H43 G45 K148 T174 V175 M183 S184
Annotation score1
Binding affinityMOAD: Kd=1.18mM
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 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:4ef6, PDBe:4ef6, PDBj:4ef6
PDBsum4ef6
PubMed23872845
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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