Chlorine 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:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the PANK3 Complex Structure with Compound Pz-3565 (pdb code 6x4l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the PANK3 Complex Structure with Compound Pz-3565, PDB code: 6x4l:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the PANK3 Complex Structure with Compound Pz-3565


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PANK3 Complex Structure with Compound Pz-3565 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:47.9 occ:1.00 CL01 A:UOS401 0.0 47.9 1.0 C02 A:UOS401 1.8 41.8 1.0 N03 A:UOS401 2.7 49.0 1.0 C25 A:UOS401 2.7 43.5 1.0 C04 A:UOS401 3.9 49.5 1.0 N24 A:UOS401 3.9 43.5 1.0 C05 A:UOS401 4.4 42.5 1.0

Chlorine binding site 2 out of 2 in the PANK3 Complex Structure with Compound Pz-3565


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PANK3 Complex Structure with Compound Pz-3565 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:78.6 occ:1.00 NZ A:LYS135 3.4 54.1 1.0 O A:HOH586 3.4 62.7 1.0 O A:HOH600 3.5 73.3 1.0 O A:LEU133 3.5 53.1 1.0 N A:LYS135 3.6 36.9 1.0 CA A:HIS134 3.8 44.0 1.0 ND1 A:HIS134 4.0 64.2 1.0 C A:HIS134 4.2 45.4 1.0 O A:HOH565 4.4 74.0 1.0 CE A:LYS135 4.4 48.7 1.0 C A:LEU133 4.4 52.0 1.0 CG A:LYS135 4.5 46.3 1.0 CB A:LYS135 4.6 41.9 1.0 N A:HIS134 4.6 42.4 1.0 CB A:HIS134 4.6 49.9 1.0 CA A:LYS135 4.6 41.9 1.0 CG A:HIS134 4.7 62.2 1.0 O A:LYS135 4.8 46.1 1.0 NH2 A:ARG126 4.9 98.2 1.0 CE1 A:HIS134 5.0 65.7 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