› 6x4k

X-ray diffraction
2.1Å resolution

PANK3 complex structure with compound PZ-2890

Released:
DOI: 10.2210/pdb6x4k/pdb
PDB entry 6x4k coloured by chain, front view.
PDB entry 6x4k coloured by chain, side view.
PDB entry 6x4k coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Sharma LK, Yun MK, Subramanian C, Tangallapally R, Jackowski S, Rock CO, White SW, Lee RE
Bioorg Med Chem 52 116504 (2021)
PMID: 34814071

Function and Biology Details

Reaction catalysed: 
ATP + (R)-pantothenate = ADP + (R)-4'-phosphopantothenate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-190695 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Pantothenate kinase 3 Chain: A
Molecule details ›
Chain: A
Length: 380 amino acids
Theoretical weight: 42.13 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9H999 (Residues: 12-370; Coverage: 97%)
Gene name: PANK3
Sequence domains: Fumble

Ligands and Environments

5 bound ligands:
Ligand UOP 1 x UOP
Ligand ANP 1 x ANP
Ligand MG 1 x MG
Ligand EDO 2 x EDO
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-BM
Spacegroup: P3121
Unit cell:
a: 98.485Å b: 98.485Å c: 69.016Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.175 0.173 0.206
Expression system: Escherichia coli

Quick links

Citations

1 review citation

The pyridazine heterocycle in molecular recognition and drug discovery.
Meanwell NA. (2023)
1 other article

1 mention without citation

LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Sharma et al. (2021)