Chlorine in PDB 6t0h: Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3

All present enzymatic activity of Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3:
1.14.15.14; 1.14.15.28;

The structure of Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3, PDB code: 6t0h was solved by S.Bukhdruker, E.Marin, T.Varaksa, A.Gilep, N.Strushkevich, V.Borshchevskiy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.72 / 1.18
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.560, 74.970, 56.630, 90.00, 106.95, 90.00
R / Rfree (%)	15.6 / 18.1

The structure of Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3 also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Iron	(Fe)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3 (pdb code 6t0h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3, PDB code: 6t0h:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl515 b:26.0 occ:0.50 O A:HOH1205 2.6 36.4 0.5 O A:HOH1249 2.7 36.8 0.5 O A:HOH992 2.8 21.7 1.0 NH2 A:ARG397 2.8 14.6 1.0 O A:HOH1249 2.9 37.7 0.5 O A:HOH1038 3.5 37.4 0.5 CG A:ARG398 3.6 18.5 0.5 CZ A:ARG397 3.8 13.7 1.0 NH1 A:ARG397 3.8 14.2 1.0 O A:HOH1225 3.9 51.5 1.0 CG A:ARG398 4.0 11.4 0.5 CD A:ARG398 4.0 18.4 0.5 O A:HOH1156 4.3 17.8 1.0 O A:HOH1269 4.4 41.5 1.0 O A:HOH784 4.4 18.7 1.0 CB A:ARG398 4.9 11.5 0.5 CB A:ARG398 4.9 17.3 0.5 NE A:ARG397 5.0 12.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl516 b:16.5 occ:0.35 O A:HOH710 2.8 16.6 1.0 N A:ASP158 3.0 13.1 1.0 OD1 A:ASP158 3.1 14.4 1.0 N A:PRO157 3.1 14.3 1.0 CD A:PRO157 3.2 15.7 1.0 CG A:ASP158 3.3 14.3 1.0 C A:ASN156 3.5 13.2 1.0 CB A:ASP158 3.7 14.1 1.0 CB A:PRO157 3.7 15.5 1.0 CA A:ASN156 3.7 12.8 1.0 CA A:PRO157 3.8 14.7 1.0 CG A:PRO157 3.8 15.7 1.0 C A:PRO157 3.9 13.9 1.0 OD2 A:ASP158 3.9 14.5 1.0 O A:HOH1218 3.9 25.4 0.5 CA A:ASP158 3.9 13.9 1.0 O A:ASN156 4.4 12.9 1.0 O A:HOH1218 4.4 19.9 0.5 CB A:ASN156 4.4 12.9 1.0 O A:ASN155 4.6 13.7 1.0 OD1 A:ASN156 4.8 13.3 1.0 O A:HOH1204 4.9 41.5 0.5 N A:ASN156 4.9 12.9 1.0 C A:ASP158 4.9 14.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of CYP124 in Complex with 1-Alpha-Hydroxy-Vitamin D3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl517 b:20.8 occ:0.75 O A:HOH1080 3.0 14.9 1.0 ND2 A:ASN12 3.1 12.5 1.0 NE2 A:GLN289 3.2 14.5 1.0 O A:HOH1189 3.7 46.0 1.0 O A:HOH1157 3.7 40.5 1.0 CB A:GLU288 3.7 14.4 0.6 CB A:ASN12 3.8 12.5 1.0 CG A:GLN289 3.8 12.8 1.0 CB A:GLU288 3.9 14.3 0.4 CG A:ASN12 4.0 12.2 1.0 CD A:GLN289 4.0 13.3 1.0 O A:HOH1041 4.2 20.7 1.0 CG A:GLU288 4.3 19.1 0.6 N A:GLN289 4.3 11.7 1.0 CB A:TYR286 4.5 11.7 1.0 O A:HOH601 4.5 32.5 0.6 CA A:GLU288 4.6 12.3 0.6 C A:GLU288 4.6 11.9 0.6 N A:GLU288 4.7 11.3 0.6 O A:HOH601 4.7 21.3 0.4 CG A:GLU288 4.7 19.3 0.4 CA A:GLU288 4.7 12.6 0.4 C A:GLU288 4.8 11.9 0.4 N A:GLU288 4.9 12.1 0.4 CB A:GLN289 5.0 12.0 1.0 O A:HOH1083 5.0 34.6 1.0

T.Varaksa, S.Bukhdruker, I.Grabovec, E.Marin, A.Kavaleuski, A.Gusach, K.Kovalev, I.Maslov, A.Luginina, D.Zabelskiy, R.Astashkin, M.Shevtsov, S.Smolskaya, A.Kavaleuskaya, P.Shabunya, A.Baranovsky, V.Dolgopalets, Y.Charnou, A.Savachka, R.Litvinovskaya, E.Shevchenko, A.Rogachev, A.Mishin, V.Gordeliy, A.Gabrielian, D.E.Hurt, B.Nikonenko, K.Majorov, A.Apt, A.Rosenthal, A.Gilep, V.Borshchevskiy, N.Strushkevich. Metabolic Fate of Human Immunoactive Oxysterols in Mycobacterium Tuberculosis. To Be Published.