Chlorine in PDB 5aec: Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn.

The structure of Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn., PDB code: 5aec was solved by M.N.Isupov, E.Schroeder, R.P.Gibson, J.Beecher, G.Donadio, V.Saneei, S.Dcunha, E.J.Mcghie, C.Sayer, C.F.Davenport, P.C.Lau, Y.Hasegawa, H.Iwaki, M.Kadow, K.Loschinski, U.T.Bornscheuer, G.Bourenkov, J.A.Littlechild, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.95 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.963, 93.317, 161.893, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 22.1

The binding sites of Chlorine atom in the Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn. (pdb code 5aec). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn., PDB code: 5aec:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1381 b:43.9 occ:0.70 O A:HOH2072 2.7 47.9 1.0 O A:HOH2090 2.9 37.9 1.0 NE2 A:HIS46 3.2 9.0 1.0 O A:HOH2023 3.4 29.5 1.0 OH A:TYR112 3.5 19.4 1.0 CE1 A:HIS46 3.8 8.1 1.0 CE2 A:TYR112 4.0 16.2 1.0 CZ A:TYR112 4.2 15.8 1.0 CD2 A:HIS46 4.4 9.5 1.0 C1' A:PIN400 4.5 75.1 0.7 ND1 A:HIS10 4.7 29.7 1.0 CE1 A:HIS10 4.8 28.6 1.0 OE2 A:GLU52 4.8 15.3 1.0 O A:HOH2185 4.9 20.6 1.0 CG A:GLU52 5.0 13.9 1.0

Chlorine binding site 2 out of 4 in the Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1382 b:38.8 occ:0.70 O A:HOH2325 3.0 40.0 1.0 N A:THR247 3.5 44.6 1.0 OD1 A:ASN217 4.1 36.4 1.0 CB A:THR247 4.1 53.1 1.0 CA A:HIS246 4.2 43.6 1.0 OG1 A:THR247 4.2 58.3 1.0 CA A:THR247 4.3 49.8 1.0 C A:HIS246 4.3 40.1 1.0 O A:THR247 4.4 30.3 1.0 CB A:HIS246 4.4 37.1 1.0 O A:HOH2306 4.5 33.6 1.0 ND1 A:HIS246 4.8 29.6 1.0 C A:THR247 4.8 42.5 1.0 ND2 A:ASN217 4.8 29.3 1.0 CG A:ASN217 4.8 25.6 1.0

Chlorine binding site 3 out of 4 in the Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1381 b:40.0 occ:0.70 N B:THR247 3.2 33.9 1.0 O B:HOH2281 3.2 38.8 1.0 O B:HOH2279 3.5 42.0 1.0 ND2 B:ASN217 3.8 33.4 1.0 CA B:HIS246 3.8 34.5 1.0 C B:HIS246 4.0 33.6 1.0 CB B:HIS246 4.0 29.3 1.0 CB B:THR247 4.0 42.0 1.0 OG1 B:THR247 4.0 31.9 1.0 CA B:THR247 4.1 32.4 1.0 O B:HOH2107 4.1 45.6 1.0 O B:THR247 4.2 28.4 1.0 O B:HOH2254 4.2 32.0 1.0 O B:HOH2283 4.3 39.1 1.0 ND1 B:HIS246 4.5 35.4 1.0 CG B:ASN217 4.6 31.9 1.0 C B:THR247 4.6 34.1 1.0 OD1 B:ASN217 4.6 34.1 1.0 CG B:HIS246 4.7 25.7 1.0

Chlorine binding site 4 out of 4 in the Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Type II Baeyer-Villiger Monooxygenase.the Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From Cam Plasmid of Pseudomonas Putida in Complex with Fmn. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1382 b:42.9 occ:0.60 O B:HOH2036 2.7 47.6 1.0 O3 B:GOL406 3.0 40.8 0.7 O B:HOH2073 3.1 40.2 1.0 NE2 B:HIS46 3.2 18.7 1.0 O B:HOH2008 3.2 57.9 1.0 OH B:TYR112 3.5 27.2 1.0 C3 B:GOL406 3.5 41.3 0.7 CE1 B:HIS46 3.7 18.2 1.0 CE2 B:TYR112 4.1 27.5 1.0 C2 B:GOL406 4.1 41.0 0.7 CZ B:TYR112 4.3 27.0 1.0 CD2 B:HIS46 4.4 16.4 1.0 ND1 B:HIS10 4.5 26.7 1.0 CE1 B:HIS10 4.6 25.6 1.0 OE2 B:GLU52 4.8 23.9 1.0 O2 B:GOL406 4.9 43.4 0.7 O B:HOH2108 4.9 37.3 1.0 CG B:GLU52 4.9 20.9 1.0 ND1 B:HIS46 5.0 15.5 1.0

M.N.Isupov, E.Schroder, R.P.Gibson, J.Beecher, G.Donadio, V.Saneei, S.A.Dcunha, E.J.Mcghie, C.Sayer, C.F.Davenport, P.C.Lau, Y.Hasegawa, H.Iwaki, M.Kadow, K.Balke, U.T.Bornscheuer, G.Bourenkov, J.A.Littlechild. The Oxygenating Constituent of 3,6-Diketocamphane Monooxygenase From the Cam Plasmid of Pseudomonas Putida: the First Crystal Structure of A Type II Baeyer-Villiger Monooxygenase. Acta Crystallogr.,Sect.D V. 71 2344 2015.
ISSN: ISSN 0907-4449
PubMed: 26527149
DOI: 10.1107/S1399004715017939