Chlorine in PDB 6wr0: Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog

All present enzymatic activity of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog:
1.14.14.19; 1.14.14.32;

The structure of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog, PDB code: 6wr0 was solved by E.M.Petrunak, A.G.Bart, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.81 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.347, 152.981, 168.499, 90, 90, 90
R / Rfree (%)	20.9 / 24.7

The structure of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog (pdb code 6wr0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog, PDB code: 6wr0:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:60.4 occ:1.00 HD22 C:ASN226 2.2 55.8 1.0 O C:HOH732 2.7 65.5 1.0 H B:LYS227 2.7 56.3 1.0 ND2 C:ASN226 3.1 46.5 1.0 HG3 B:LYS227 3.2 70.7 1.0 HD2 B:LYS227 3.2 77.1 1.0 HA B:ASN226 3.3 54.7 1.0 O B:HOH730 3.3 47.9 1.0 HB3 C:ASN226 3.4 57.9 1.0 N B:LYS227 3.5 46.9 1.0 HD21 C:ASN226 3.6 55.8 1.0 HB2 B:ASN226 3.6 54.8 1.0 HB2 C:ASN226 3.6 57.9 1.0 HB2 B:LYS227 3.7 65.0 1.0 HE3 C:LYS211 3.7 56.4 1.0 CB C:ASN226 3.8 48.2 1.0 CG B:LYS227 3.9 58.9 1.0 CG C:ASN226 3.9 46.8 1.0 CD B:LYS227 4.0 64.2 1.0 CA B:ASN226 4.0 45.6 1.0 CB B:LYS227 4.1 54.2 1.0 HE2 B:LYS231 4.2 61.8 1.0 C B:ASN226 4.2 45.7 1.0 CB B:ASN226 4.2 45.6 1.0 CA B:LYS227 4.3 49.3 1.0 HZ2 C:LYS211 4.3 64.6 1.0 CE C:LYS211 4.4 47.0 1.0 HD3 B:LYS227 4.5 77.1 1.0 HE2 C:LYS211 4.5 56.4 1.0 HB3 B:ASN226 4.6 54.8 1.0 HG2 B:LYS227 4.8 70.7 1.0 C B:LYS227 4.9 49.2 1.0 NZ C:LYS211 4.9 53.8 1.0 HZ2 B:LYS231 4.9 65.3 1.0 HE3 B:LYS227 4.9 83.3 1.0 H B:THR228 4.9 58.1 1.0 HB3 C:PHE224 5.0 54.9 1.0

Chlorine binding site 2 out of 3 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl603 b:57.9 occ:1.00 HH22 C:ARG109 2.6 64.8 1.0 O D:HOH719 2.8 56.3 1.0 HZ2 D:LYS110 3.1 65.1 1.0 HZ3 D:LYS110 3.3 65.1 1.0 NH2 C:ARG109 3.3 54.0 1.0 NZ D:LYS110 3.5 54.2 1.0 HZ1 D:LYS110 3.5 65.1 1.0 HH21 C:ARG109 3.6 64.8 1.0 OD1 C:ASN108 3.9 71.6 1.0 HH12 C:ARG109 4.1 59.7 1.0 HB3 D:ASN108 4.2 57.7 1.0 CZ C:ARG109 4.4 51.8 1.0 NH1 C:ARG109 4.6 49.8 1.0 HB2 D:ASN108 4.7 57.7 1.0 CG C:ASN108 4.8 55.6 1.0 CB D:ASN108 4.8 48.1 1.0 HB3 C:ASN108 4.9 59.1 1.0 CE D:LYS110 4.9 51.9 1.0 OD1 D:ASN108 5.0 57.0 1.0

Chlorine binding site 3 out of 3 in the Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Steroidogenic Cytochrome P450 17A1 with 3-Keto-DELTA4- Abiraterone Analog within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl603 b:49.2 occ:1.00 H D:LEU221 2.7 50.0 1.0 O D:HOH718 2.7 43.1 1.0 HA D:PRO219 2.8 54.0 1.0 HB3 D:ALA100 3.1 49.3 1.0 HG3 D:LYS222 3.1 58.6 1.0 HE3 D:LYS222 3.1 76.0 1.0 C D:PRO219 3.3 42.8 1.0 HB2 D:LEU221 3.3 53.0 1.0 CA D:PRO219 3.3 45.0 1.0 H D:TRP220 3.3 53.7 1.0 N D:TRP220 3.4 44.8 1.0 N D:LEU221 3.4 41.7 1.0 H D:LYS222 3.5 55.5 1.0 HB2 D:PRO219 3.5 54.1 1.0 HD12 D:LEU221 3.7 52.0 1.0 HG D:LEU221 3.7 53.2 1.0 CB D:PRO219 3.8 45.1 1.0 O D:PRO219 3.8 41.8 1.0 HB3 D:PRO219 3.9 54.1 1.0 CB D:ALA100 3.9 41.1 1.0 CE D:LYS222 4.0 63.3 1.0 CB D:LEU221 4.0 44.2 1.0 HD2 D:LYS222 4.0 63.9 1.0 CG D:LYS222 4.0 48.9 1.0 HB2 D:ALA100 4.0 49.3 1.0 HZ2 D:LYS222 4.2 71.2 1.0 N D:LYS222 4.2 46.3 1.0 CA D:LEU221 4.2 43.2 1.0 CD D:LYS222 4.2 53.2 1.0 CG D:LEU221 4.2 44.3 1.0 HB1 D:ALA100 4.3 49.3 1.0 C D:TRP220 4.3 42.8 1.0 CA D:TRP220 4.4 44.2 1.0 CD1 D:LEU221 4.4 43.4 1.0 HB2 D:TRP220 4.4 49.4 1.0 H D:ALA100 4.5 52.5 1.0 NZ D:LYS222 4.5 59.4 1.0 HG2 D:LYS222 4.6 58.6 1.0 C D:LEU221 4.7 45.3 1.0 N D:PRO219 4.7 45.5 1.0 HE2 D:LYS222 4.7 76.0 1.0 H D:THR101 4.7 51.8 1.0 HZ1 D:LYS222 4.7 71.2 1.0 O D:VAL218 4.8 46.3 1.0 HB3 D:LEU221 4.8 53.0 1.0 HB2 D:LYS222 4.9 58.0 1.0 CB D:LYS222 4.9 48.3 1.0 HD13 D:LEU221 4.9 52.0 1.0 CB D:TRP220 5.0 41.2 1.0 HB D:THR101 5.0 50.1 1.0

E.M.Petrunak, A.G.Bart, R.J.Auchus, E.E.Scott. Human Cytochrome P450 17A1 Structures with Metabolites of Prostate Cancer Drug Abiraterone Reveal Substrate-Binding Plasticity and A Second Steroid Binding Site To Be Published.