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MolNFT v1 · #72086 · protein

Crystal structure of pantoate-beta-alanine ligase from campylobacter jejuni

3MXT · Pantothenate synthetase: “Crystal structure of pantoate-beta-alanine ligase from campylobacter jejuni”. X-ray diffraction, 3 ligands (MG, SO4, CL), 2 pockets (best druggability 0.83). MolNFT v1 #72086 on GenesisL1: 3D structure…

PDB
3MXT
Type
protein
Length
283 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Pantothenate synthetase
EC
6.3.2.1
UniProt
Q9PIK2
Ligands
MG, SO4, CL
Pockets
2 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
APantothenate synthetase (EC 6.3.2.1)protein28341% helix, 21% strandQ9PIK2

Ligands and binding sites

  • MG · Magnesium ion · metal · chains A
  • SO4 · Sulfate ion · ion · chains A
  • CL · Chloride ion · ion · chains A
  • FMT · Formic acid · additive · 3 copies · chains A
  • GOL · Glycerol · additive · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
14090.830.9168GOL, FMT, CL
2600.310.7517empty

Modifications

Observed in the structure: 11 modified (engineered).

Compared structures

  • 3MXT · Crystal Structure of Pantoate-Beta-alanine Ligase from Campylobacter jejuni · the same entry in another collection · chain A against A, TM-score 1.00
  • Q9PIK2 · AlphaFold monomer V2.0 prediction for pantothenate synthetase (Q9PIK2) · a predicted model of the same protein · chain A against A, TM-score 0.99

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