Magnesium in PDB 6x4l: PANK3 Complex Structure with Compound Pz-3565

All present enzymatic activity of PANK3 Complex Structure with Compound Pz-3565:
2.7.1.33;

The structure of PANK3 Complex Structure with Compound Pz-3565, PDB code: 6x4l was solved by S.W.White, M.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.05 / 2.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.514, 98.514, 68.82, 90, 90, 120
R / Rfree (%)	17.6 / 21.8

The structure of PANK3 Complex Structure with Compound Pz-3565 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the PANK3 Complex Structure with Compound Pz-3565 (pdb code 6x4l). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the PANK3 Complex Structure with Compound Pz-3565, PDB code: 6x4l:

Magnesium binding site 1 out of 1 in the PANK3 Complex Structure with Compound Pz-3565


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of PANK3 Complex Structure with Compound Pz-3565 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:33.2 occ:1.00 O3G A:ANP402 1.9 37.1 1.0 O1B A:ANP402 2.0 29.7 1.0 O A:HOH509 2.2 33.1 1.0 O A:HOH529 2.2 32.9 1.0 O A:HOH546 2.2 33.1 1.0 O A:HOH530 2.2 32.9 1.0 PG A:ANP402 3.2 39.7 1.0 PB A:ANP402 3.2 29.6 1.0 N3B A:ANP402 3.6 28.8 1.0 O3A A:ANP402 3.8 27.2 1.0 NZ A:LYS24 4.0 28.5 1.0 O2G A:ANP402 4.0 35.0 1.0 O2A A:ANP402 4.1 31.1 1.0 O A:HOH513 4.1 32.8 1.0 O A:HOH506 4.1 32.4 1.0 OE2 A:GLU138 4.2 54.6 1.0 OD2 A:ASP17 4.3 33.2 1.0 O1G A:ANP402 4.3 39.0 1.0 OD1 A:ASP17 4.4 33.3 1.0 PA A:ANP402 4.4 31.1 1.0 O A:HOH548 4.4 48.5 1.0 ND2 A:ASN189 4.4 33.6 1.0 O A:HOH584 4.4 61.4 1.0 O2B A:ANP402 4.4 29.7 1.0 CA A:GLY19 4.5 31.4 1.0 CD A:GLU138 4.7 55.8 1.0 CG A:ASP17 4.7 38.5 1.0 O1A A:ANP402 4.9 31.4 1.0 CE A:LYS24 4.9 30.6 1.0

L.K.Sharma, M.Yun, C.Subramanian, R.Tangallapally, S.Jackowski, C.O.Rock, S.W.White, R.E.Lee. Lipe Guided Discovery of Isopropylphenyl Pyridazines As Pantothenate Kinase Modulators Bioorg.Med.Chem. 2021.
ISSN: ESSN 1464-3391