Structure of PDB 4ef6 Chain B

Receptor sequence

>4ef6B (length=276) Species: 1773 (Mycobacterium tuberculosis)

AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALV
RAAKRVPGSVVVVSIFVNPMQRTPDDDLAQLRAEGVEIAFTPTTAAMYPD
GLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDY
QQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVA
LSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPL
NGSGRLLVAARLGTTRLLDNIAIEIG

3D structure

• PDB: 4ef6 Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
• Chain: B
• Resolution: 1.94 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 D76 D77 Q80 K148 S184 S185 R186
• 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	I2E	B	H44 G46 K160 T186 V187 M195 S196	H43 G45 K148 T174 V175 M183 S184	MOAD: Kd=1.18mM

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:4ef6, PDBe:4ef6, PDBj:4ef6
• PDBsum: 4ef6
• PubMed: 23872845
• UniProt: P9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)