Structure of PDB 3qtt Chain A Binding Site BS04

Receptor Information
>3qtt Chain A (length=261) Species: 119856 (Francisella tularensis subsp. tularensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMIIADNIKQFHSIRNSLIKQQKIGFVPTMGALHNGHISLIKKAKSENDV
VIVSIFVNPTQFNNPNDYQTYPNQLQQDIQILASLDVDVLFNPSEKDIYP
DGNLLRIEPKLEIANILEGKSRPGHFSGMLTVVLKLLQITKPNNLYLGEK
DYQQVMLIKQLVKDFFINTKIIVCPTQRQPSGLPLSSRNKNLTSTDIEIA
NKIYEILRQDDFSNLEELTNKINSTGAKLQYIQKLNNRIFLAFYIGKVRL
IDNFLKETGPS
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 chain3qtt Chain A Residue 275 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qtt Crystal Structure of Pantoate-beta-alanine Ligase from Francisella tularensis Complexed with Beta-gamma ATP and Beta-alanine.
Resolution2.599 Å
Binding residue
(original residue number in PDB)		M32 Q63 R124 D153 R190
Binding residue
(residue number reindexed from 1)		M30 Q61 R122 D151 R188
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) M32 H36 H39 Q79 D80 I83 K152 S188 S189 R190
Catalytic site (residue number reindexed from 1) M30 H34 H37 Q77 D78 I81 K150 S186 S187 R188
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004592 pantoate-beta-alanine ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0009058 biosynthetic process
GO:0015940 pantothenate biosynthetic 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:3qtt, PDBe:3qtt, PDBj:3qtt
PDBsum3qtt
PubMed
UniProtQ5NF57|PANC_FRATT Pantothenate synthetase (Gene Name=panC)

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