Structure of PDB 3isj Chain B

Receptor sequence

>3isjB (length=279) Species: 1773 (Mycobacterium tuberculosis)

AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALV
RAAKRVPGSVVVVSIFVNPMQFPRTPDDDLAQLRAEGVEIAFTPTTAAMY
PDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEK
DYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAA
VALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPM
PLNGSGRLLVAARLGTTRLLDNIAIEIGT

3D structure

• PDB: 3isj Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase
• Chain: B
• Resolution: 2.2 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 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	A8D	B	T39 M40 H44 G46 V187	T38 M39 H43 G45 V177	MOAD: Kd=210uM

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:3isj, PDBe:3isj, PDBj:3isj
• PDBsum: 3isj
• PubMed: 19780086
• UniProt: P9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)