Structure of PDB 4ddk Chain B

Receptor sequence

>4ddkB (length=281) Species: 1773 (Mycobacterium tuberculosis)

AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALV
RAAKRVPGSVVVVSIFVNPMQFGAYPRTPDDDLAQLRAEGVEIAFTPTTA
AMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFF
GEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQR
AAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGL
GPMPLNGSGRLLVAARLGTTRLLDNIAIEIG

3D structure

• PDB: 4ddk Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
• Chain: B
• Resolution: 1.75 Å

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 D81 D82 Q85 K153 S189 S190 R191
• 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	0HN	B	H44 G46 L50 G158	H43 G45 L49 G151	MOAD: Kd=5.13mM
BS02	0HN	B	R56 P58 R154	R55 P57 R147	MOAD: Kd=5.13mM

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

External links

• PDB: RCSB:4ddk, PDBe:4ddk, PDBj:4ddk
• PDBsum: 4ddk
• PubMed: 23872845
• UniProt: P9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)