Chlorine in PDB 4fb2: Crystal Structure of Substrate-Free P450CIN

The structure of Crystal Structure of Substrate-Free P450CIN, PDB code: 4fb2 was solved by Y.Madrona, S.M.Tripathi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.66 / 1.37
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	60.383, 83.912, 88.192, 96.81, 96.39, 89.94
R / Rfree (%)	13.6 / 16.7

The structure of Crystal Structure of Substrate-Free P450CIN also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Substrate-Free P450CIN (pdb code 4fb2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Substrate-Free P450CIN, PDB code: 4fb2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Substrate-Free P450CIN


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 Substrate-Free P450CIN within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:27.1 occ:1.00 HE A:ARG358 2.2 29.1 1.0 HH12 A:ARG122 2.3 28.9 1.0 HH22 A:ARG122 2.6 27.6 1.0 NE A:ARG358 3.1 24.3 1.0 HH21 A:ARG358 3.1 35.0 1.0 O A:HOH702 3.1 23.1 1.0 NH1 A:ARG122 3.1 24.1 1.0 HG2 A:ARG358 3.2 22.1 1.0 NH2 A:ARG122 3.4 23.0 1.0 HG22 A:VAL359 3.4 18.6 1.0 HG21 A:THR362 3.6 23.4 1.0 HA A:VAL359 3.6 15.9 1.0 CZ A:ARG122 3.7 24.4 1.0 NH2 A:ARG358 3.7 29.1 1.0 HH11 A:ARG122 3.8 28.9 1.0 CZ A:ARG358 3.9 25.4 1.0 CD A:ARG358 3.9 19.1 1.0 HB A:THR362 3.9 17.9 1.0 HD2 A:ARG358 4.0 22.9 1.0 OG1 A:THR362 4.0 15.5 1.0 CG A:ARG358 4.0 18.4 1.0 HH21 A:ARG122 4.1 27.6 1.0 HG23 A:VAL359 4.2 18.6 1.0 CG2 A:VAL359 4.2 15.5 1.0 HG1 A:THR362 4.3 18.6 1.0 CB A:THR362 4.3 14.9 1.0 CG2 A:THR362 4.4 19.5 1.0 CA A:VAL359 4.4 13.2 1.0 HH22 A:ARG358 4.5 35.0 1.0 O A:ARG358 4.5 12.0 1.0 HG3 A:ARG358 4.6 22.1 1.0 N A:VAL359 4.6 12.6 1.0 C A:ARG358 4.7 11.3 1.0 HB3 A:ARG358 4.8 17.2 1.0 HD3 A:ARG358 4.8 22.9 1.0 HG22 A:THR362 4.9 23.4 1.0 HG21 A:VAL359 4.9 18.6 1.0 CB A:VAL359 4.9 15.2 1.0 O A:HOH729 5.0 33.6 1.0 CB A:ARG358 5.0 14.3 1.0 HG23 A:THR362 5.0 23.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Substrate-Free P450CIN


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 Substrate-Free P450CIN within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:29.6 occ:1.00 HH12 B:ARG122 2.2 46.0 1.0 HE B:ARG358 2.3 36.6 1.0 HH22 B:ARG122 2.6 43.9 1.0 NH1 B:ARG122 3.0 38.3 1.0 O B:HOH693 3.1 26.5 1.0 NE B:ARG358 3.1 30.5 1.0 HH21 B:ARG358 3.2 43.8 1.0 HG2 B:ARG358 3.2 25.9 1.0 NH2 B:ARG122 3.3 36.5 1.0 HG22 B:VAL359 3.5 29.1 1.0 HG21 B:THR362 3.5 29.6 1.0 CZ B:ARG122 3.6 34.9 1.0 HA B:VAL359 3.7 23.6 1.0 HH11 B:ARG122 3.7 46.0 1.0 NH2 B:ARG358 3.9 36.5 1.0 HB B:THR362 3.9 24.9 1.0 CD B:ARG358 4.0 27.5 1.0 CZ B:ARG358 4.0 32.2 1.0 CG B:ARG358 4.0 21.6 1.0 HD2 B:ARG358 4.0 33.0 1.0 OG1 B:THR362 4.1 20.4 1.0 HH21 B:ARG122 4.1 43.9 1.0 O B:HOH950 4.2 44.8 1.0 CG2 B:VAL359 4.3 24.3 1.0 HG23 B:VAL359 4.3 29.1 1.0 CG2 B:THR362 4.3 24.7 1.0 CB B:THR362 4.3 20.7 1.0 HG1 B:THR362 4.4 24.5 1.0 CA B:VAL359 4.5 19.6 1.0 HG3 B:ARG358 4.6 25.9 1.0 O B:ARG358 4.6 18.1 1.0 HH22 B:ARG358 4.7 43.8 1.0 N B:VAL359 4.7 18.4 1.0 C B:ARG358 4.7 16.9 1.0 O B:HOH785 4.8 36.8 1.0 HG22 B:THR362 4.8 29.6 1.0 HD3 B:ARG358 4.9 33.0 1.0 HB3 B:ARG358 4.9 22.0 1.0 NE B:ARG122 4.9 34.4 1.0 HG23 B:THR362 5.0 29.6 1.0 O B:HOH669 5.0 22.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Substrate-Free P450CIN


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 Substrate-Free P450CIN within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl504 b:25.1 occ:1.00 HE C:ARG358 2.2 25.6 1.0 HH12 C:ARG122 2.3 31.0 1.0 HH22 C:ARG122 2.6 28.9 1.0 NE C:ARG358 3.1 21.3 1.0 O C:HOH722 3.1 22.3 1.0 NH1 C:ARG122 3.1 25.8 1.0 HH21 C:ARG358 3.1 32.6 1.0 HG2 C:ARG358 3.2 19.7 1.0 NH2 C:ARG122 3.3 24.1 1.0 O C:HOH1060 3.4 46.9 1.0 HG22 C:VAL359 3.5 19.1 1.0 HG21 C:THR362 3.6 18.6 1.0 HA C:VAL359 3.6 15.5 1.0 CZ C:ARG122 3.7 25.6 1.0 HH11 C:ARG122 3.8 31.0 1.0 NH2 C:ARG358 3.8 27.2 1.0 CD C:ARG358 3.9 18.1 1.0 CZ C:ARG358 3.9 22.4 1.0 HD2 C:ARG358 3.9 21.7 1.0 HB C:THR362 4.0 16.6 1.0 CG C:ARG358 4.0 16.4 1.0 OG1 C:THR362 4.1 15.0 1.0 HH21 C:ARG122 4.1 28.9 1.0 HG23 C:VAL359 4.3 19.1 1.0 CG2 C:VAL359 4.3 15.9 1.0 HG1 C:THR362 4.3 18.0 1.0 CB C:THR362 4.3 13.8 1.0 CG2 C:THR362 4.4 15.5 1.0 CA C:VAL359 4.5 12.9 1.0 HG3 C:ARG358 4.5 19.7 1.0 O C:ARG358 4.6 13.5 1.0 HH22 C:ARG358 4.6 32.6 1.0 N C:VAL359 4.7 12.7 1.0 C C:ARG358 4.7 12.1 1.0 HD3 C:ARG358 4.8 21.7 1.0 HB3 C:ARG358 4.9 16.5 1.0 HG22 C:THR362 4.9 18.6 1.0 O C:HOH732 4.9 36.0 1.0 CB C:VAL359 5.0 14.3 1.0 HG13 C:VAL359 5.0 19.3 1.0 NE C:ARG122 5.0 22.8 1.0 HG23 C:THR362 5.0 18.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Substrate-Free P450CIN


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Substrate-Free P450CIN within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl502 b:27.4 occ:1.00 HH12 D:ARG122 2.3 33.3 1.0 HE D:ARG358 2.5 30.9 1.0 HH22 D:ARG122 2.5 30.5 1.0 NH1 D:ARG122 3.1 27.7 1.0 O D:HOH822 3.1 23.4 1.0 HG2 D:ARG358 3.2 21.9 1.0 NE D:ARG358 3.3 25.8 1.0 NH2 D:ARG122 3.3 25.4 1.0 HG22 D:VAL359 3.4 21.1 1.0 HH21 D:ARG358 3.4 40.6 1.0 HG21 D:THR362 3.6 21.1 1.0 HA D:VAL359 3.6 17.0 1.0 CZ D:ARG122 3.6 26.2 1.0 HH11 D:ARG122 3.8 33.3 1.0 HB D:THR362 3.9 18.4 1.0 HH21 D:ARG122 4.0 30.5 1.0 CD D:ARG358 4.0 19.9 1.0 CG D:ARG358 4.0 18.3 1.0 HD2 D:ARG358 4.0 23.9 1.0 OG1 D:THR362 4.1 15.4 1.0 NH2 D:ARG358 4.1 33.9 1.0 CZ D:ARG358 4.1 28.7 1.0 HG23 D:VAL359 4.1 21.1 1.0 CG2 D:VAL359 4.2 17.6 1.0 CB D:THR362 4.3 15.4 1.0 HG1 D:THR362 4.3 18.5 1.0 CG2 D:THR362 4.3 17.6 1.0 CA D:VAL359 4.4 14.1 1.0 HG3 D:ARG358 4.6 21.9 1.0 O D:ARG358 4.6 14.1 1.0 N D:VAL359 4.6 13.7 1.0 C D:ARG358 4.7 12.8 1.0 O D:HOH966 4.8 34.3 1.0 HG22 D:THR362 4.8 21.1 1.0 HB3 D:ARG358 4.9 16.8 1.0 HH22 D:ARG358 4.9 40.6 1.0 HG21 D:VAL359 4.9 21.1 1.0 HD3 D:ARG358 4.9 23.9 1.0 NE D:ARG122 4.9 22.0 1.0 CB D:VAL359 5.0 14.8 1.0 HG23 D:THR362 5.0 21.1 1.0

Y.Madrona, S.Tripathi, H.Li, T.L.Poulos. Crystal Structures of Substrate-Free and Nitrosyl Cytochrome P450CIN: Implications For O(2) Activation. Biochemistry V. 51 6623 2012.
ISSN: ISSN 0006-2960
PubMed: 22775403
DOI: 10.1021/BI300666U