Magnesium in PDB 6x4k: PANK3 Complex Structure with Compound Pz-2890

All present enzymatic activity of PANK3 Complex Structure with Compound Pz-2890:
2.7.1.33;

The structure of PANK3 Complex Structure with Compound Pz-2890, PDB code: 6x4k 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)	36.28 / 2.10
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.485, 98.485, 69.016, 90, 90, 120
R / Rfree (%)	17.3 / 20.6

The structure of PANK3 Complex Structure with Compound Pz-2890 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the PANK3 Complex Structure with Compound Pz-2890 (pdb code 6x4k). 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-2890, PDB code: 6x4k:

Magnesium binding site 1 out of 1 in the PANK3 Complex Structure with Compound Pz-2890


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-2890 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:31.7 occ:1.00 O3G A:ANP402 2.0 34.9 1.0 O A:HOH509 2.1 31.4 1.0 O2B A:ANP402 2.1 29.9 1.0 O A:HOH535 2.1 28.1 1.0 O A:HOH512 2.1 29.3 1.0 O A:HOH519 2.3 26.8 1.0 PB A:ANP402 3.3 27.6 1.0 PG A:ANP402 3.4 33.5 1.0 N3B A:ANP402 3.8 24.8 1.0 O3A A:ANP402 3.9 26.2 1.0 OE2 A:GLU138 4.0 48.0 1.0 O A:HOH516 4.0 29.8 1.0 NZ A:LYS24 4.1 23.2 1.0 O A:HOH523 4.1 28.9 1.0 O1A A:ANP402 4.2 28.9 1.0 OD2 A:ASP17 4.2 27.2 1.0 O2G A:ANP402 4.2 29.9 1.0 O A:HOH588 4.3 57.0 1.0 OD1 A:ASP17 4.4 28.5 1.0 ND2 A:ASN189 4.4 29.0 1.0 O A:HOH553 4.4 40.8 1.0 O1G A:ANP402 4.4 36.7 1.0 PA A:ANP402 4.5 27.7 1.0 O1B A:ANP402 4.5 25.8 1.0 CA A:GLY19 4.6 28.7 1.0 CD A:GLU138 4.6 49.1 1.0 CG A:ASP17 4.7 32.1 1.0 CE A:LYS24 4.8 24.5 1.0 O2A A:ANP402 4.9 26.7 1.0 OD1 A:ASN189 5.0 27.0 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