Chlorine in PDB 6w0s: Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053

The structure of Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053, PDB code: 6w0s was solved by Z.Luo, X.Jia, C.Sun, X.Qu, B.Kobe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.06 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.208, 91.325, 98.275, 90.00, 96.41, 90.00
R / Rfree (%)	18.6 / 22

The structure of Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053 also contains other interesting chemical elements:

Bromine	(Br)	4 atoms
Iron	(Fe)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053 (pdb code 6w0s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053, PDB code: 6w0s:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053


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 Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:30.6 occ:1.00 HH12 A:ARG352 2.4 41.5 1.0 CL A:CL407 2.9 41.0 1.0 HH22 A:ARG352 3.1 40.9 1.0 NH1 A:ARG352 3.2 34.6 1.0 HA A:ALA100 3.3 36.1 1.0 HB3 A:LEU99 3.4 37.9 1.0 HB3 A:PRO349 3.5 16.4 1.0 HB2 A:PRO349 3.7 16.4 1.0 NH2 A:ARG352 3.8 34.1 1.0 HH11 A:ARG352 3.8 41.5 1.0 N A:ALA100 3.8 26.3 1.0 CA A:ALA100 4.0 30.1 1.0 CZ A:ARG352 4.0 28.4 1.0 C A:LEU99 4.0 30.7 1.0 HB2 A:ALA100 4.0 39.4 1.0 HD12 A:LEU103 4.0 20.9 1.0 CB A:PRO349 4.0 13.7 1.0 HB2 A:LEU99 4.0 37.9 1.0 HB2 A:LEU103 4.1 20.1 1.0 H A:ALA100 4.1 31.5 1.0 O A:LEU99 4.1 22.9 1.0 CB A:LEU99 4.1 31.6 1.0 CB A:ALA100 4.5 32.8 1.0 HA A:PRO349 4.5 17.2 1.0 HH21 A:ARG352 4.6 40.9 1.0 HH21 A:ARG91 4.7 44.3 1.0 CA A:LEU99 4.7 24.4 1.0 CA A:PRO349 4.8 14.3 1.0 O A:ARG96 4.9 29.0 1.0 HB1 A:ALA100 4.9 39.4 1.0 CD1 A:LEU103 4.9 17.4 1.0 HD13 A:LEU103 5.0 20.9 1.0 CB A:LEU103 5.0 16.8 1.0 O A:HOH749 5.0 30.5 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053


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 Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:48.5 occ:1.00 HG2 A:ARG106 3.3 29.5 1.0 HA A:ARG106 3.3 18.4 1.0 CD A:ARG109 3.4 30.0 1.0 O A:HOH546 3.5 30.5 1.0 HH11 A:ARG106 3.8 49.1 1.0 CG A:ARG109 4.1 30.0 1.0 HB3 A:ARG106 4.1 24.2 1.0 NH1 A:ARG106 4.1 40.9 1.0 CG A:ARG106 4.1 24.6 1.0 CA A:ARG106 4.2 15.3 1.0 HH12 A:ARG106 4.2 49.1 1.0 CB A:ARG109 4.2 30.0 1.0 CB A:ARG106 4.4 20.2 1.0 NE A:ARG109 4.5 30.0 1.0 HG3 A:ARG106 4.7 29.5 1.0 HD3 A:ARG106 4.8 40.4 1.0 N A:ARG106 5.0 16.2 1.0 O A:ARG106 5.0 18.4 1.0 CZ A:ARG106 5.0 39.8 1.0 CD A:ARG106 5.0 33.7 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053


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 Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:20.6 occ:1.00 HH12 A:ARG368 2.4 19.9 1.0 HH22 A:ARG368 2.7 19.9 1.0 O A:HOH735 3.1 26.0 1.0 NH1 A:ARG368 3.3 16.6 1.0 NH2 A:ARG368 3.5 16.6 1.0 HG A:SER124 3.8 28.3 1.0 CZ A:ARG368 3.8 17.6 1.0 HH11 A:ARG368 3.9 19.9 1.0 O A:HOH824 4.1 33.5 1.0 HH21 A:ARG368 4.2 19.9 1.0 OG A:SER124 4.4 23.6 1.0 HB3 A:ALA127 4.5 20.0 1.0 HB1 A:ALA127 4.6 20.0 1.0 HA A:SER124 5.0 21.9 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053


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 Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:41.0 occ:1.00 HH21 A:ARG91 2.5 44.3 1.0 HE A:ARG91 2.6 44.4 1.0 CL A:CL404 2.9 30.6 1.0 HD13 A:LEU99 3.1 41.1 1.0 NH2 A:ARG91 3.3 36.9 1.0 HB3 A:LEU99 3.3 37.9 1.0 NE A:ARG91 3.3 37.0 1.0 HD12 A:LEU99 3.3 41.1 1.0 HB2 A:LEU99 3.6 37.9 1.0 HB3 A:PRO349 3.6 16.4 1.0 CD1 A:LEU99 3.6 34.3 1.0 CZ A:ARG91 3.7 36.5 1.0 CB A:LEU99 3.9 31.6 1.0 HH22 A:ARG91 4.0 44.3 1.0 HA A:ARG96 4.1 41.9 1.0 HD11 A:ILE87 4.1 39.7 1.0 HG2 A:ARG91 4.2 49.5 1.0 HB2 A:PRO349 4.3 16.4 1.0 HG3 A:PRO349 4.3 22.6 1.0 CG A:LEU99 4.3 34.8 1.0 CB A:PRO349 4.4 13.7 1.0 HD11 A:LEU99 4.4 41.1 1.0 CD A:ARG91 4.6 41.6 1.0 HD22 A:LEU99 4.6 35.0 1.0 HG3 A:ARG91 4.6 49.5 1.0 CG A:ARG96 4.6 53.3 1.0 CG A:ARG91 4.7 41.2 1.0 CG A:PRO349 4.9 18.9 1.0 HD12 A:LEU103 4.9 20.9 1.0 HD3 A:ARG91 5.0 49.9 1.0 HH12 A:ARG352 5.0 41.5 1.0 CA A:ARG96 5.0 35.0 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:27.7 occ:1.00 HH12 B:ARG352 2.5 20.0 1.0 O B:HOH749 2.9 42.6 1.0 O B:HOH822 3.1 41.6 1.0 HH22 B:ARG352 3.1 24.2 1.0 HA B:ALA100 3.4 32.9 1.0 NH1 B:ARG352 3.4 16.7 1.0 HB3 B:LEU99 3.4 37.6 1.0 HB3 B:PRO349 3.5 21.1 1.0 HB2 B:PRO349 3.6 21.1 1.0 NH2 B:ARG352 3.8 20.2 1.0 HB2 B:LEU103 3.9 15.7 1.0 N B:ALA100 3.9 27.4 1.0 HD12 B:LEU103 3.9 21.1 1.0 HB2 B:ALA100 3.9 42.6 1.0 HH11 B:ARG352 4.0 20.0 1.0 CB B:PRO349 4.0 17.6 1.0 C B:LEU99 4.0 26.1 1.0 CA B:ALA100 4.0 27.5 1.0 HB2 B:LEU99 4.1 37.6 1.0 CZ B:ARG352 4.1 21.0 1.0 O B:LEU99 4.1 23.9 1.0 H B:ALA100 4.1 32.9 1.0 CB B:LEU99 4.2 31.4 1.0 NE B:ARG96 4.3 72.0 1.0 HH21 B:ARG91 4.5 49.6 1.0 CB B:ALA100 4.5 35.5 1.0 HA B:PRO349 4.6 17.7 1.0 HH21 B:ARG352 4.6 24.2 1.0 CA B:LEU99 4.7 24.3 1.0 CD B:ARG96 4.7 66.8 1.0 HB3 B:LEU103 4.7 15.7 1.0 CB B:LEU103 4.7 13.1 1.0 CD1 B:LEU103 4.8 17.6 1.0 CZ B:ARG96 4.8 77.5 1.0 CA B:PRO349 4.8 14.8 1.0 HD13 B:LEU103 4.9 21.1 1.0 HD13 B:LEU99 4.9 38.9 1.0 O B:ARG96 5.0 33.8 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:34.4 occ:1.00 HG2 B:ARG106 3.0 31.9 1.0 HA B:ARG106 3.4 22.9 1.0 HH11 B:ARG106 3.6 40.5 1.0 O B:HOH595 3.6 33.0 1.0 CD B:ARG109 3.8 30.0 1.0 CG B:ARG106 3.9 26.6 1.0 NH1 B:ARG106 4.0 33.7 1.0 NE B:ARG109 4.1 30.0 1.0 HH12 B:ARG106 4.1 40.5 1.0 CG B:ARG109 4.1 30.0 1.0 CA B:ARG106 4.3 19.1 1.0 HG3 B:ARG106 4.3 31.9 1.0 CB B:ARG109 4.3 30.0 1.0 CB B:ARG106 4.5 20.7 1.0 HB3 B:ARG106 4.5 24.8 1.0 HD3 B:ARG106 4.7 37.6 1.0 CZ B:ARG106 4.9 38.3 1.0 CD B:ARG106 4.9 31.3 1.0

C.Sun, Z.Luo, W.Zhang, Z.Deng, M.Mobli, B.Kobe, X.Jia, X.Qu. Molecular Basis of Regio- and Stereo-Specificity in Biosynthesis of Bacterial Heterodimeric Diketopiperazines To Be Published.