Structure of PDB 1n2b Chain A Binding Site BS02

Receptor Information
>1n2b Chain A (length=286) 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
RDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIG
Ligand information
Ligand IDPAF
InChIInChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1
InChIKeyOTOIIPJYVQJATP-BYPYZUCNSA-M
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO)[CH](O)C([O-])=O
OpenEye OEToolkits 1.5.0CC(C)(CO)C(C(=O)[O-])O
OpenEye OEToolkits 1.5.0CC(C)(CO)[C@H](C(=O)[O-])O
CACTVS 3.341CC(C)(CO)[C@@H](O)C([O-])=O
ACDLabs 10.04O=C([O-])C(O)C(C)(C)CO
FormulaC6 H11 O4
NamePANTOATE;
2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE
ChEMBL
DrugBankDB01930
ZINC
PDB chain1n2b Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n2b Crystal structures of a pantothenate synthetase from M. tuberculosis and its complexes with substrates and a reaction intermediate
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P38 T39 M40 Q72 V142 Q164
Binding residue
(residue number reindexed from 1)		P36 T37 M38 Q70 V140 Q162
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:1n2b, PDBe:1n2b, PDBj:1n2b
PDBsum1n2b
PubMed12717031
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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