Structure of PDB 1n2j Chain B Binding Site BS02

Receptor Information
>1n2j Chain B (length=287) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALV
RAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIA
FTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVR
PDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRY
LDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLE
LRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIG
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 chain1n2j Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1n2j Crystal structures of a pantothenate synthetase from M. tuberculosis and its complexes with substrates and a reaction intermediate
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E128 R132 D161
Binding residue
(residue number reindexed from 1)		E127 R131 D160
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) M39 H43 H46 D87 D88 Q91 K159 S195 S196 R197
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:1n2j, PDBe:1n2j, PDBj:1n2j
PDBsum1n2j
PubMed12717031
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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