Structure of PDB 2a86 Chain A Binding Site BS02

Receptor Information
>2a86 Chain A (length=288) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVR
AAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAF
TPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRP
DRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYL
DPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLEL
RDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTF
Ligand information
Ligand IDBAL
InChIInChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChIKeyUCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NCCC(O)=O
OpenEye OEToolkits 1.7.0C(CN)C(=O)O
ACDLabs 12.01O=C(O)CCN
FormulaC3 H7 N O2
NameBETA-ALANINE
ChEMBLCHEMBL297569
DrugBankDB03107
ZINCZINC000004658555
PDB chain2a86 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a86 Crystal Structure of the Pantothenate Synthetase from Mycobacterium tuberculosis, Snapshots of the Enzyme in Action.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		M40 Q72 H135
Binding residue
(residue number reindexed from 1)		M38 Q70 H133
Annotation score5
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) M38 H42 H45 D86 D87 Q90 K158 S194 S195 R196
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:2a86, PDBe:2a86, PDBj:2a86
PDBsum2a86
PubMed16460002
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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