Chlorine in PDB 7lyx: Crystal Structure of Human CYP8B1 in Complex with (S)-Tioconazole

All present enzymatic activity of Crystal Structure of Human CYP8B1 in Complex with (S)-Tioconazole:
1.14.18.8;

The structure of Crystal Structure of Human CYP8B1 in Complex with (S)-Tioconazole, PDB code: 7lyx was solved by J.Liu, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.24 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.344, 89.234, 107.984, 90, 90, 90
R / Rfree (%)	21.4 / 26.9

The structure of Crystal Structure of Human CYP8B1 in Complex with (S)-Tioconazole also contains other interesting chemical elements:

Potassium	(K)	1 atom
Iron	(Fe)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human CYP8B1 in Complex with (S)-Tioconazole (pdb code 7lyx). 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 Human CYP8B1 in Complex with (S)-Tioconazole, PDB code: 7lyx:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human CYP8B1 in Complex with (S)-Tioconazole


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 Human CYP8B1 in Complex with (S)-Tioconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:126.3 occ:1.00 CL01 A:YHM602 0.0 126.3 1.0 C02 A:YHM602 1.8 84.9 1.0 C23 A:YHM602 2.7 87.5 1.0 C03 A:YHM602 2.8 86.2 1.0 H231 A:YHM602 2.8 88.8 1.0 H031 A:YHM602 2.9 87.9 1.0 HE1 A:MET279 3.0 66.6 1.0 HG11 A:VAL107 3.2 64.1 1.0 HG2 A:MET278 3.3 54.3 1.0 HG3 A:MET278 3.6 54.3 1.0 HB2 A:ALA282 3.7 48.4 1.0 SD A:MET278 3.7 47.6 1.0 CG A:MET278 3.7 43.4 1.0 CE A:MET279 3.9 47.9 1.0 HMDA A:HEM601 3.9 64.1 1.0 CG1 A:VAL107 4.0 45.5 1.0 C22 A:YHM602 4.0 82.3 1.0 HE2 A:MET279 4.0 66.6 1.0 HG12 A:VAL107 4.0 64.1 1.0 HE3 A:MET279 4.1 66.6 1.0 C04 A:YHM602 4.1 89.7 1.0 HE1 A:MET278 4.2 54.5 1.0 HADA A:HEM601 4.3 69.5 1.0 HMD A:HEM601 4.4 64.1 1.0 HB1 A:ALA282 4.4 48.4 1.0 HG13 A:VAL107 4.5 64.1 1.0 CB A:ALA282 4.5 34.0 1.0 CMD A:HEM601 4.6 50.3 1.0 C06 A:YHM602 4.6 80.3 1.0 CE A:MET278 4.6 44.5 1.0 HAD A:HEM601 4.7 69.5 1.0 H221 A:YHM602 4.8 82.9 1.0 K A:K604 4.8 90.2 1.0 HB3 A:ALA282 4.9 48.4 1.0 HE3 A:MET278 4.9 54.5 1.0 CAD A:HEM601 4.9 52.8 1.0 HB A:VAL107 5.0 64.7 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human CYP8B1 in Complex with (S)-Tioconazole


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 Human CYP8B1 in Complex with (S)-Tioconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:105.9 occ:1.00 CL05 A:YHM602 0.0 105.9 1.0 C04 A:YHM602 1.8 89.7 1.0 HZ3 A:TRP281 2.6 48.2 1.0 C03 A:YHM602 2.7 86.2 1.0 H162 A:YHM602 2.8 82.8 1.0 C06 A:YHM602 2.8 80.3 1.0 H031 A:YHM602 2.8 87.9 1.0 O08 A:YHM602 2.9 90.4 1.0 C07 A:YHM602 3.2 80.8 1.0 HH2 A:TRP281 3.2 60.5 1.0 CZ3 A:TRP281 3.3 36.6 1.0 C16 A:YHM602 3.4 81.4 1.0 HZ A:PHE213 3.4 48.0 1.0 HD22 A:LEU106 3.6 75.3 1.0 CH2 A:TRP281 3.6 42.3 1.0 H211 A:YHM602 3.7 78.0 1.0 C02 A:YHM602 4.0 84.9 1.0 C22 A:YHM602 4.1 82.3 1.0 C09 A:YHM602 4.1 89.8 1.0 H071 A:YHM602 4.1 81.8 1.0 H161 A:YHM602 4.1 82.8 1.0 HD21 A:LEU106 4.2 75.3 1.0 N17 A:YHM602 4.2 72.4 1.0 C21 A:YHM602 4.2 77.4 1.0 CZ A:PHE213 4.2 39.6 1.0 C10 A:YHM602 4.2 91.9 1.0 C11 A:YHM602 4.3 88.7 1.0 CD2 A:LEU106 4.3 53.7 1.0 CL12 A:YHM602 4.3 107.5 1.0 H092 A:YHM602 4.4 92.8 1.0 HE2 A:PHE213 4.4 47.2 1.0 CE3 A:TRP281 4.5 35.9 1.0 C23 A:YHM602 4.5 87.5 1.0 HG12 A:VAL107 4.7 64.1 1.0 CE2 A:PHE213 4.7 39.2 1.0 HE3 A:TRP281 4.7 46.6 1.0 H221 A:YHM602 4.8 82.9 1.0 H091 A:YHM602 4.8 92.8 1.0 HD23 A:LEU106 4.8 75.3 1.0 HD13 A:LEU106 4.9 74.0 1.0 HE2 A:PHE111 4.9 45.2 1.0 CZ2 A:TRP281 4.9 44.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human CYP8B1 in Complex with (S)-Tioconazole


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 Human CYP8B1 in Complex with (S)-Tioconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:107.5 occ:1.00 CL12 A:YHM602 0.0 107.5 1.0 C11 A:YHM602 1.8 88.7 1.0 C10 A:YHM602 2.9 91.9 1.0 S13 A:YHM602 3.0 116.3 1.0 O08 A:YHM602 3.1 90.4 1.0 C09 A:YHM602 3.4 89.8 1.0 H091 A:YHM602 3.4 92.8 1.0 HE1 A:PHE99 3.4 56.9 1.0 HD13 A:LEU106 3.4 74.0 1.0 HZ A:PHE99 3.8 74.2 1.0 HA A:ALA103 3.9 64.2 1.0 HB2 A:ALA103 3.9 58.6 1.0 CE1 A:PHE99 4.0 48.6 1.0 HD2 A:TYR102 4.1 51.4 1.0 C15 A:YHM602 4.2 95.9 1.0 CZ A:PHE99 4.2 56.6 1.0 HB1 A:ALA103 4.2 58.6 1.0 C14 A:YHM602 4.2 78.9 1.0 C07 A:YHM602 4.3 80.8 1.0 H092 A:YHM602 4.3 92.8 1.0 HE2 A:TYR102 4.3 54.5 1.0 CL05 A:YHM602 4.3 105.9 1.0 CD1 A:LEU106 4.4 53.4 1.0 CB A:ALA103 4.4 46.9 1.0 C06 A:YHM602 4.5 80.3 1.0 H071 A:YHM602 4.5 81.8 1.0 C04 A:YHM602 4.5 89.7 1.0 HD22 A:LEU106 4.5 75.3 1.0 CA A:ALA103 4.6 49.6 1.0 HD12 A:LEU357 4.7 73.6 1.0 HD11 A:LEU106 4.7 74.0 1.0 HB3 A:LEU106 4.7 57.1 1.0 HD12 A:LEU106 4.8 74.0 1.0 CD2 A:TYR102 4.8 42.2 1.0 HB2 A:LEU357 4.9 48.1 1.0 CE2 A:TYR102 4.9 43.6 1.0 HB2 A:LEU106 5.0 57.1 1.0 H151 A:YHM602 5.0 100.3 1.0

J.Liu, E.E.Scott. Crystal Structure of Human CYP8B1 in Complex with Tioconazole To Be Published.