Structure of PDB 3ivc Chain A

Receptor sequence

>3ivcA (length=298) Species: 1773 (Mycobacterium tuberculosis)

MAIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLAL
VRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEI
AFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIV
RPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNR
YLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYL
ELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFAGTDRPDG

3D structure

• PDB: 3ivc Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
• Chain: A
• Resolution: 2.13 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): M40 H44 H47 D88 D89 Q92 K160 S196 S197 R198
• 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	FG4	A	P38 T39 M40 H44 G46 H47 K160 Q164 V187 S196 S197	P38 T39 M40 H44 G46 H47 K160 Q164 V187 S196 S197	MOAD: Kd=75uM PDBbind-CN: -logKd/Ki=4.12,Kd=75uM

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