Structure of PDB 4efk Chain A

Receptor sequence
>4efkA (length=280) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence]
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRA
AKRVPGSVVVVSIFVNPMQFAYPRTPDDDLAQLRAEGVEIAFTPTTAAMY
PDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEK
DYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAA
VALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPL
NGSGRLLVAARLGTTRLLDNIAIEIGTFAG
3D structure
PDB4efk Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
ChainA
Resolution1.7 Å
3D
structure
Catalytic site residues are labeled in the structure
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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) M37 H41 H44 D78 D79 Q82 K150 S186 S187 R188
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 0OC A P38 M40 F67 V142 V143 Q164 P35 M37 F64 V132 V133 Q154 MOAD: Kd=3.18mM
PDBbind-CN: -logKd/Ki=2.49,Kd=3.2mM
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:4efk, PDBe:4efk, PDBj:4efk
PDBsum4efk
PubMed23872845
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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