Structure of PDB 4ddm Chain B Binding Site BS01

Receptor Information
>4ddm 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 ID0HO
InChIInChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
InChIKeyYHMXJZVGBCACMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1C(=O)O)nsn2
CACTVS 3.370OC(=O)c1ccc2nsnc2c1
ACDLabs 12.01O=C(O)c1ccc2nsnc2c1
FormulaC7 H4 N2 O2 S
Name2,1,3-benzothiadiazole-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000000128608
PDB chain4ddm Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ddm Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		T39 M40 H47 Q164
Binding residue
(residue number reindexed from 1)		T38 M39 H46 Q151
Annotation score1
Binding affinityMOAD: Kd=3.48mM
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
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Cellular Component
External links
PDB RCSB:4ddm, PDBe:4ddm, PDBj:4ddm
PDBsum4ddm
PubMed23872845
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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