Mercury in PDB 4r20: Zebra Fish Cytochrome P450 17A2 with Abiraterone

The structure of Zebra Fish Cytochrome P450 17A2 with Abiraterone, PDB code: 4r20 was solved by P.S.Pallan, M.Egli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.32 / 2.86
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.010, 79.770, 95.240, 90.00, 92.73, 90.00
R / Rfree (%)	22.3 / 30.5

The structure of Zebra Fish Cytochrome P450 17A2 with Abiraterone also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Mercury atom in the Zebra Fish Cytochrome P450 17A2 with Abiraterone (pdb code 4r20). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 5 binding sites of Mercury where determined in the Zebra Fish Cytochrome P450 17A2 with Abiraterone, PDB code: 4r20:
Jump to Mercury binding site number: 1; 2; 3; 4; 5;

Mercury binding site 1 out of 5 in the Zebra Fish Cytochrome P450 17A2 with Abiraterone


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Zebra Fish Cytochrome P450 17A2 with Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg603 b:0.2 occ:0.50 SG A:CYS242 2.5 87.0 1.0 CB A:CYS242 3.7 82.0 1.0 NE A:ARG238 4.0 0.6 1.0 CA A:GLY211 4.1 84.4 1.0 CA A:CYS242 4.2 84.0 1.0 CD1 A:ILE245 4.3 0.5 1.0 CA A:TYR208 4.3 0.7 1.0 O A:GLN207 4.3 83.2 1.0 NH2 A:ARG238 4.3 0.9 1.0 CZ A:ARG238 4.4 0.6 1.0 CD A:ARG238 4.7 97.0 1.0 O A:TYR208 4.8 0.2 1.0 CB A:TYR208 4.8 0.6 1.0 N A:GLY211 4.9 81.1 1.0 C A:GLY211 4.9 85.8 1.0 C A:GLN207 4.9 90.5 1.0 N A:CYS242 4.9 85.9 1.0 N A:TYR208 5.0 0.2 1.0

Mercury binding site 2 out of 5 in the Zebra Fish Cytochrome P450 17A2 with Abiraterone


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Zebra Fish Cytochrome P450 17A2 with Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg604 b:0.1 occ:0.50 O A:CYS335 2.7 0.5 1.0 SG A:CYS335 2.8 0.9 1.0 CB A:CYS335 3.3 0.5 1.0 C A:CYS335 3.3 0.5 1.0 OD1 A:ASP346 3.4 0.3 1.0 CA A:CYS335 3.7 0.8 1.0 CG A:HIS349 3.8 0.2 1.0 CB A:HIS349 3.8 0.7 1.0 CD2 A:HIS349 4.1 0.1 1.0 N A:VAL336 4.3 0.0 1.0 ND1 A:HIS349 4.3 0.0 1.0 CG A:ASP346 4.6 0.7 1.0 NH2 A:ARG340 4.6 0.4 1.0 NE2 A:HIS349 4.7 0.9 1.0 CE1 A:HIS349 4.8 0.0 1.0 CB A:ASP346 4.9 0.3 1.0 CA A:VAL336 4.9 0.5 1.0

Mercury binding site 3 out of 5 in the Zebra Fish Cytochrome P450 17A2 with Abiraterone


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 3 of Zebra Fish Cytochrome P450 17A2 with Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg605 b:88.5 occ:0.50 O A:SER470 2.1 0.5 1.0 SG A:CYS465 2.9 0.2 1.0 O A:ALA469 2.9 0.9 1.0 CB A:CYS465 2.9 0.3 1.0 C A:SER470 3.0 0.0 1.0 O A:PRO466 3.2 0.0 1.0 C A:ALA469 3.7 0.3 1.0 N A:LEU471 3.7 96.0 1.0 CD2 A:LEU471 3.8 87.1 1.0 CA A:SER470 3.9 0.1 1.0 CA A:CYS465 4.0 1.0 1.0 C A:CYS465 4.0 0.4 1.0 N A:SER470 4.1 0.1 1.0 N A:PRO466 4.2 0.2 1.0 CA A:LEU471 4.3 88.0 1.0 C A:PRO466 4.3 0.7 1.0 CG A:LEU471 4.3 85.1 1.0 O A:CYS465 4.5 1.0 1.0 CD A:PRO466 4.6 0.5 1.0 CA A:ALA469 4.8 0.3 1.0 CA A:PRO466 4.9 0.0 1.0 CB A:LEU471 4.9 85.8 1.0

Mercury binding site 4 out of 5 in the Zebra Fish Cytochrome P450 17A2 with Abiraterone


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 4 of Zebra Fish Cytochrome P450 17A2 with Abiraterone within 5.0Å range:

Mercury binding site 5 out of 5 in the Zebra Fish Cytochrome P450 17A2 with Abiraterone


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 5 of Zebra Fish Cytochrome P450 17A2 with Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ B:Hg604 b:0.7 occ:0.50 SG B:CYS335 1.9 0.4 1.0 O B:CYS335 3.0 95.0 1.0 OD1 B:ASP346 3.3 90.3 1.0 CB B:CYS335 3.5 0.1 1.0 C B:CYS335 3.7 98.2 1.0 CG B:HIS349 3.8 97.5 1.0 CB B:HIS349 3.9 92.4 1.0 CD2 B:HIS349 3.9 96.2 1.0 CA B:CYS335 4.0 0.6 1.0 CG B:ASP346 4.3 83.1 1.0 ND1 B:HIS349 4.4 96.3 1.0 CB B:ASP346 4.5 80.3 1.0 NE2 B:HIS349 4.6 99.5 1.0 CA B:ASP346 4.6 81.0 1.0 N B:VAL336 4.7 96.4 1.0 CE1 B:HIS349 4.9 98.0 1.0

P.S.Pallan, L.D.Nagy, L.Lei, E.Gonzalez, V.M.Kramlinger, C.M.Azumaya, Z.Wawrzak, M.R.Waterman, F.P.Guengerich, M.Egli. Structural and Kinetic Basis of Steroid 17(Alpha),20-Lyase Activity in Teleost Fish Cytochrome P450 17A1 and Its Absence in Cytochrome P450 17A2 J.Biol.Chem. 2014.
ISSN: ESSN 1083-351X
DOI: 10.1074/JBC.M114.627265