Bromine 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:

Iron	(Fe)	2 atoms
Chlorine	(Cl)	6 atoms
Sodium	(Na)	2 atoms

The binding sites of Bromine 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 Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Substrate Free Cytochrome P450 NASF5053 From Streptomyces Sp. Nrrl F-5053, PDB code: 6w0s:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 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 Bromine with other atoms in the Br 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:Br402 b:23.9 occ:0.63 HH11 A:ARG333 2.4 26.4 1.0 H A:GLU324 2.8 22.4 1.0 HA3 A:GLY335 3.0 43.3 1.0 HD3 A:ARG333 3.1 16.7 1.0 HA A:PHE323 3.1 23.1 1.0 O A:HOH549 3.1 40.4 1.0 NH1 A:ARG333 3.2 22.0 1.0 HH12 A:ARG333 3.3 26.4 1.0 HD1 A:PHE323 3.4 17.3 1.0 HB2 A:ARG333 3.4 33.0 1.0 O A:HOH659 3.6 29.9 1.0 N A:GLU324 3.6 18.6 1.0 HA2 A:GLY335 3.6 43.3 1.0 CA A:GLY335 3.6 36.1 1.0 O A:HOH778 3.7 50.3 1.0 HB3 A:GLU324 3.8 30.3 1.0 N A:GLY335 3.9 44.0 1.0 CA A:PHE323 3.9 19.3 1.0 HB3 A:PHE323 4.0 23.4 1.0 CD A:ARG333 4.0 13.9 1.0 O A:GLU334 4.0 48.5 1.0 H A:GLY335 4.1 52.8 1.0 C A:GLU334 4.2 48.5 1.0 HB2 A:GLU324 4.2 30.3 1.0 CD1 A:PHE323 4.3 14.4 1.0 C A:PHE323 4.3 18.1 1.0 CZ A:ARG333 4.3 17.7 1.0 CB A:ARG333 4.3 27.5 1.0 CB A:GLU324 4.4 25.3 1.0 HD2 A:PRO336 4.4 26.9 1.0 HG3 A:ARG333 4.4 32.4 1.0 CB A:PHE323 4.4 19.5 1.0 CG A:ARG333 4.5 27.0 1.0 O A:ALA322 4.5 19.2 1.0 CA A:GLU324 4.5 22.5 1.0 HD2 A:ARG333 4.6 16.7 1.0 NE A:ARG333 4.6 15.6 1.0 O A:GLU324 4.6 25.0 1.0 H A:GLU334 4.8 39.7 1.0 HD3 A:PRO336 4.8 26.9 1.0 N A:GLU334 4.8 33.1 1.0 CG A:PHE323 4.9 15.9 1.0 HB3 A:ARG333 4.9 33.0 1.0 C A:ARG333 5.0 28.1 1.0 C A:GLY335 5.0 31.8 1.0

Bromine binding site 2 out of 4 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 Bromine with other atoms in the Br 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:Br403 b:27.5 occ:0.56 H A:GLN13 2.7 19.9 1.0 HB2 A:GLN13 2.9 21.5 1.0 O A:HOH669 2.9 33.9 1.0 HB2 A:SER12 2.9 22.6 1.0 HE1 A:TRP382 3.4 19.1 1.0 N A:GLN13 3.5 16.6 1.0 HG3 A:GLU14 3.5 59.2 1.0 HH12 A:ARG255 3.5 60.0 1.0 HZ2 A:TRP382 3.6 19.2 1.0 CB A:GLN13 3.7 17.9 1.0 H A:GLU14 3.8 23.0 1.0 CB A:SER12 3.8 18.9 1.0 OG A:SER12 3.9 18.5 1.0 HG3 A:GLN13 3.9 25.2 1.0 NE1 A:TRP382 3.9 15.9 1.0 CA A:GLN13 4.0 16.7 1.0 O A:HOH675 4.1 28.6 1.0 HH11 A:ARG255 4.1 60.0 1.0 CZ2 A:TRP382 4.1 16.0 1.0 NH1 A:ARG255 4.1 50.0 1.0 N A:GLU14 4.2 19.2 1.0 CE2 A:TRP382 4.3 17.6 1.0 CG A:GLN13 4.3 21.0 1.0 CG A:GLU14 4.4 49.4 1.0 HB3 A:SER12 4.4 22.6 1.0 C A:GLN13 4.4 18.5 1.0 HB3 A:GLN13 4.5 21.5 1.0 HG2 A:GLU14 4.5 59.2 1.0 C A:SER12 4.5 17.4 1.0 O A:HOH552 4.6 36.9 1.0 CA A:SER12 4.6 14.2 1.0 OE1 A:GLN13 4.7 21.5 1.0 HG A:SER12 4.7 22.2 1.0 HA A:SER12 4.8 17.1 1.0 O A:HOH847 4.8 37.1 1.0 O A:PRO377 4.9 30.7 1.0 HA A:GLN13 4.9 20.0 1.0 CD1 A:TRP382 5.0 17.4 1.0

Bromine binding site 3 out of 4 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 Bromine with other atoms in the Br 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 B:Br401 b:27.3 occ:0.66 HH11 B:ARG333 2.5 27.2 1.0 H B:GLU324 2.8 26.3 1.0 HD3 B:ARG333 3.0 20.8 1.0 HA B:PHE323 3.1 20.9 1.0 HA3 B:GLY335 3.1 35.8 1.0 NH1 B:ARG333 3.2 22.7 1.0 HB2 B:ARG333 3.4 40.4 1.0 HD1 B:PHE323 3.4 18.5 1.0 HH12 B:ARG333 3.4 27.2 1.0 HA2 B:GLY335 3.6 35.8 1.0 O B:HOH714 3.6 33.4 1.0 N B:GLU324 3.6 22.0 1.0 CA B:GLY335 3.7 29.9 1.0 O B:GLU334 3.8 55.2 1.0 HB3 B:PHE323 3.9 27.0 1.0 CA B:PHE323 3.9 17.4 1.0 N B:GLY335 3.9 36.1 1.0 HB2 B:GLU324 4.0 42.6 1.0 CD B:ARG333 4.0 17.4 1.0 C B:GLU334 4.1 48.7 1.0 HB3 B:GLU324 4.2 42.6 1.0 C B:PHE323 4.2 21.1 1.0 HG3 B:ARG333 4.3 34.6 1.0 CB B:ARG333 4.3 33.7 1.0 CD1 B:PHE323 4.3 15.4 1.0 H B:GLY335 4.3 43.3 1.0 CB B:PHE323 4.4 22.5 1.0 CZ B:ARG333 4.4 21.6 1.0 CB B:GLU324 4.4 35.5 1.0 CG B:ARG333 4.4 28.9 1.0 O B:ALA322 4.4 23.9 1.0 H B:GLU334 4.5 43.1 1.0 CA B:GLU324 4.5 25.0 1.0 HD2 B:ARG333 4.6 20.8 1.0 HD2 B:PRO336 4.6 31.1 1.0 NE B:ARG333 4.6 17.7 1.0 O B:GLU324 4.6 25.1 1.0 N B:GLU334 4.6 35.9 1.0 CG B:PHE323 4.8 16.6 1.0 HB3 B:ARG333 4.9 40.4 1.0 C B:ARG333 4.9 32.5 1.0

Bromine binding site 4 out of 4 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 Bromine with other atoms in the Br 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 B:Br402 b:26.4 occ:0.53 H B:GLN13 2.6 22.0 1.0 HB2 B:GLN13 2.9 23.9 1.0 O B:HOH733 3.0 32.1 1.0 HB2 B:SER12 3.0 25.9 1.0 O B:HOH736 3.1 40.7 1.0 O B:HOH630 3.2 37.5 1.0 N B:GLN13 3.4 18.3 1.0 HE1 B:TRP382 3.4 24.3 1.0 HG3 B:GLU14 3.4 49.9 1.0 HZ2 B:TRP382 3.6 18.2 1.0 CB B:GLN13 3.7 20.0 1.0 H B:GLU14 3.7 21.9 1.0 CB B:SER12 3.8 21.6 1.0 HG3 B:GLN13 3.8 22.1 1.0 OG B:SER12 3.8 24.1 1.0 NE1 B:TRP382 3.9 20.3 1.0 CA B:GLN13 4.0 16.8 1.0 HH12 B:ARG255 4.0 52.5 1.0 O B:HOH607 4.0 34.0 1.0 CZ2 B:TRP382 4.1 15.2 1.0 HG2 B:GLU14 4.2 49.9 1.0 N B:GLU14 4.2 18.2 1.0 CE2 B:TRP382 4.2 16.6 1.0 CG B:GLU14 4.2 41.6 1.0 CG B:GLN13 4.3 18.4 1.0 O B:HOH514 4.3 35.8 1.0 HH11 B:ARG255 4.4 52.5 1.0 C B:SER12 4.4 18.6 1.0 C B:GLN13 4.4 18.5 1.0 HB3 B:GLN13 4.4 23.9 1.0 HB3 B:SER12 4.5 25.9 1.0 NH1 B:ARG255 4.5 43.8 1.0 HG B:SER12 4.5 28.9 1.0 CA B:SER12 4.6 18.4 1.0 HA B:SER12 4.7 22.1 1.0 OE1 B:GLN13 4.7 24.0 1.0 HA B:GLN13 4.9 20.1 1.0 CD1 B:TRP382 5.0 22.7 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.