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Chlorine in PDB 6u0p: Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1

Protein crystallography data

The structure of Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1, PDB code: 6u0p was solved by R.Shi, M.Manenda, M.-E.Picard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.34 / 2.02
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.569, 187.409, 241.279, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 20.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1 (pdb code 6u0p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1, PDB code: 6u0p:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 6u0p

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Chlorine binding site 1 out of 10 in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1


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 Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:48.6
occ:1.00
 O A:HOH973 3.0 49.6 1.0
N A:ALA70 3.3 27.2 1.0
C A:GLY68 3.5 26.0 1.0
CA A:GLY68 3.7 25.6 1.0
N A:ASP71 3.7 27.6 1.0
N A:ILE69 3.7 25.1 1.0
O A:HOH904 3.7 35.8 1.0
O A:GLY68 3.8 27.2 1.0
CB A:ALA70 3.9 30.7 1.0
CA A:ALA70 4.0 28.1 1.0
C A:ILE69 4.1 27.0 1.0
CG A:ASP71 4.2 45.0 1.0
CA A:ILE69 4.3 25.5 1.0
OD1 A:ASP71 4.3 52.0 1.0
C A:ALA70 4.4 24.4 1.0
O A:PHE64 4.5 26.6 1.0
CB A:ASP71 4.5 36.8 1.0
OD2 A:ASP71 4.5 60.5 1.0
O A:ARG65 4.5 22.2 1.0
CA A:ARG65 4.6 21.5 1.0
N A:GLY68 4.6 26.3 1.0
CA A:ASP71 4.7 33.9 1.0

Chlorine binding site 2 out of 10 in 6u0p

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Chlorine binding site 2 out of 10 in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1


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 Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:51.1
occ:1.00
 O A:HOH933 3.1 41.1 1.0
N A:HIS45 3.1 30.0 1.0
CA A:HIS44 3.5 35.5 1.0
CD2 A:HIS44 3.5 58.3 1.0
CB A:HIS44 3.7 45.3 1.0
NH1 A:ARG168 3.7 55.5 1.0
C A:HIS44 3.8 29.6 1.0
ND1 A:HIS45 3.8 37.5 1.0
CG A:HIS44 3.9 53.3 1.0
CB A:HIS45 4.1 35.7 1.0
CA A:HIS45 4.2 32.2 1.0
CG A:HIS45 4.3 36.2 1.0
NE2 A:HIS44 4.8 60.3 1.0
CZ A:ARG168 4.8 46.5 1.0
N A:HIS44 4.8 37.6 1.0
N A:GLY46 4.8 30.8 1.0
CE1 A:HIS45 4.8 33.6 1.0
O A:ARG43 4.9 42.1 1.0
NH2 A:ARG168 4.9 47.2 1.0

Chlorine binding site 3 out of 10 in 6u0p

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Chlorine binding site 3 out of 10 in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1


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 Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl605

b:45.8
occ:1.00
 N B:ALA70 3.3 25.7 1.0
C B:GLY68 3.6 26.4 1.0
N B:ASP71 3.6 25.9 1.0
N B:ILE69 3.7 22.7 1.0
O B:HOH947 3.8 34.4 1.0
CA B:GLY68 3.8 26.1 1.0
O B:GLY68 3.9 26.4 1.0
CB B:ALA70 4.0 27.9 1.0
CA B:ALA70 4.0 29.1 1.0
C B:ILE69 4.0 25.1 1.0
CG B:ASP71 4.2 38.2 1.0
CA B:ILE69 4.2 26.0 1.0
OD2 B:ASP71 4.3 52.2 1.0
C B:ALA70 4.3 25.4 1.0
OD1 B:ASP71 4.4 40.4 1.0
CB B:ASP71 4.5 34.1 1.0
O B:PHE64 4.5 25.4 1.0
O B:ARG65 4.5 25.1 1.0
CA B:ARG65 4.6 25.0 1.0
CA B:ASP71 4.6 30.5 1.0
N B:GLY68 4.7 25.8 1.0

Chlorine binding site 4 out of 10 in 6u0p

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Chlorine binding site 4 out of 10 in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1


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 Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl605

b:41.3
occ:1.00
 O C:HOH1090 3.0 52.9 1.0
N C:ALA70 3.2 22.6 1.0
C C:GLY68 3.5 22.0 1.0
N C:ASP71 3.6 26.1 1.0
N C:ILE69 3.7 21.1 1.0
CB C:ALA70 3.8 24.4 1.0
CA C:GLY68 3.8 22.8 1.0
O C:GLY68 3.9 22.6 1.0
CA C:ALA70 3.9 25.0 1.0
O C:HOH1022 3.9 33.4 1.0
C C:ILE69 4.0 20.3 1.0
C C:ALA70 4.2 26.1 1.0
CA C:ILE69 4.3 21.7 1.0
O C:ARG65 4.4 19.7 1.0
CG C:ASP71 4.4 39.2 1.0
O C:PHE64 4.4 17.8 1.0
CA C:ARG65 4.4 20.6 1.0
CB C:ASP71 4.5 32.1 1.0
OD2 C:ASP71 4.5 50.0 1.0
N C:GLY68 4.7 20.7 1.0
CA C:ASP71 4.7 31.0 1.0
OD1 C:ASP71 4.7 50.2 1.0
C C:ARG65 4.9 19.0 1.0
O C:HOH843 4.9 41.3 1.0
O C:ILE69 5.0 22.5 1.0

Chlorine binding site 5 out of 10 in 6u0p

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Chlorine binding site 5 out of 10 in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1


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 Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl606

b:60.4
occ:1.00
 NH1 C:ARG168 3.4 46.3 1.0
ND1 C:HIS44 3.4 48.7 1.0
CA C:HIS44 3.4 29.2 1.0
N C:HIS45 3.5 29.0 1.0
CD2 C:HIS45 3.6 39.6 1.0
CB C:HIS44 3.6 36.4 1.0
O C:HOH951 3.8 42.0 1.0
CG C:HIS44 3.9 43.7 1.0
C C:HIS44 4.0 31.5 1.0
CG C:HIS45 4.4 39.9 1.0
NE2 C:HIS45 4.5 40.0 1.0
CZ C:ARG168 4.5 45.3 1.0
CE1 C:HIS44 4.6 50.8 1.0
N C:HIS44 4.6 31.7 1.0
NH2 C:ARG168 4.6 48.5 1.0
CB C:HIS45 4.6 35.5 1.0
O C:ARG43 4.7 33.4 1.0
CA C:HIS45 4.7 30.8 1.0

Chlorine binding site 6 out of 10 in 6u0p

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Chlorine binding site 6 out of 10 in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1


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 Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl605

b:41.6
occ:1.00
 N D:ALA70 3.3 22.7 1.0
C D:GLY68 3.5 25.3 1.0
N D:ASP71 3.7 22.3 1.0
N D:ILE69 3.7 23.9 1.0
O D:HOH972 3.8 33.9 1.0
CA D:GLY68 3.8 23.1 1.0
O D:GLY68 3.9 23.8 1.0
CB D:ALA70 3.9 25.0 1.0
CA D:ALA70 4.0 24.9 1.0
C D:ILE69 4.1 22.7 1.0
CG D:ASP71 4.3 39.8 1.0
CA D:ILE69 4.3 23.0 1.0
C D:ALA70 4.4 22.5 1.0
O D:ARG65 4.4 20.1 1.0
O D:PHE64 4.4 19.0 1.0
CB D:ASP71 4.5 32.5 1.0
CA D:ARG65 4.5 21.2 1.0
OD1 D:ASP71 4.5 42.5 1.0
OD2 D:ASP71 4.5 56.0 1.0
N D:GLY68 4.6 23.8 1.0
CA D:ASP71 4.7 27.8 1.0
O D:HOH1052 4.9 50.0 1.0
C D:ARG65 4.9 22.0 1.0

Chlorine binding site 7 out of 10 in 6u0p

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Chlorine binding site 7 out of 10 in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl606

b:55.9
occ:1.00
 O D:HOH900 3.3 43.0 1.0
N D:HIS45 3.3 33.3 1.0
CD2 D:HIS45 3.5 43.9 1.0
CA D:HIS44 3.5 35.5 1.0
CD2 D:HIS44 3.6 50.0 1.0
NH1 D:ARG168 3.7 49.6 1.0
CB D:HIS44 3.8 41.3 1.0
C D:HIS44 3.9 29.8 1.0
CG D:HIS44 4.1 47.2 1.0
CG D:HIS45 4.1 43.6 1.0
CB D:HIS45 4.2 38.9 1.0
CA D:HIS45 4.3 33.9 1.0
NE2 D:HIS45 4.5 47.9 1.0
CZ D:ARG168 4.6 52.2 1.0
NH2 D:ARG168 4.7 48.0 1.0
N D:HIS44 4.8 37.9 1.0
O D:ARG43 4.8 30.9 1.0
NE2 D:HIS44 4.9 51.8 1.0
N D:GLY46 5.0 30.1 1.0

Chlorine binding site 8 out of 10 in 6u0p

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Chlorine binding site 8 out of 10 in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl605

b:43.1
occ:1.00
 O E:HOH947 2.8 48.5 1.0
N E:ALA70 3.4 20.3 1.0
C E:GLY68 3.5 22.5 1.0
CA E:GLY68 3.7 23.0 1.0
N E:ILE69 3.7 21.8 1.0
N E:ASP71 3.8 24.6 1.0
CB E:ALA70 3.8 22.2 1.0
O E:HOH1010 3.9 26.3 1.0
O E:GLY68 3.9 22.9 1.0
CA E:ALA70 4.1 23.7 1.0
C E:ILE69 4.1 20.7 1.0
CG E:ASP71 4.2 42.0 1.0
OD2 E:ASP71 4.3 64.7 1.0
CA E:ILE69 4.4 22.7 1.0
O E:ARG65 4.4 21.9 1.0
C E:ALA70 4.4 22.9 1.0
O E:PHE64 4.4 20.7 1.0
CA E:ARG65 4.4 17.7 1.0
OD1 E:ASP71 4.5 47.7 1.0
CB E:ASP71 4.6 32.5 1.0
N E:GLY68 4.6 23.0 1.0
CA E:ASP71 4.8 27.9 1.0
O E:HOH919 4.8 48.1 1.0
C E:ARG65 4.9 21.1 1.0

Chlorine binding site 9 out of 10 in 6u0p

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Chlorine binding site 9 out of 10 in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl606

b:46.2
occ:1.00
 N E:HIS45 3.2 32.5 1.0
NH1 E:ARG168 3.4 38.1 1.0
O E:HOH944 3.5 37.5 1.0
CA E:HIS44 3.5 34.6 1.0
CD2 E:HIS45 3.6 32.9 1.0
CD2 E:HIS44 3.7 51.7 1.0
C E:HIS44 3.8 30.9 1.0
CB E:HIS44 3.9 39.7 1.0
CB E:HIS45 4.1 33.9 1.0
CG E:HIS45 4.1 33.3 1.0
CG E:HIS44 4.1 48.2 1.0
CA E:HIS45 4.2 30.0 1.0
CZ E:ARG168 4.5 39.4 1.0
NH2 E:ARG168 4.6 38.4 1.0
NE2 E:HIS45 4.7 35.5 1.0
O E:ARG43 4.7 31.8 1.0
N E:HIS44 4.8 31.7 1.0
NE2 E:HIS44 4.9 55.5 1.0

Chlorine binding site 10 out of 10 in 6u0p

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Chlorine binding site 10 out of 10 in the Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Piee, the Flavin-Dependent Monooxygenase Involved in the Biosynthesis of Piericidin A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl606

b:51.1
occ:1.00
 O F:HOH929 3.1 44.0 1.0
N F:ALA70 3.3 26.6 1.0
C F:GLY68 3.6 26.2 1.0
N F:ASP71 3.7 27.5 1.0
CA F:GLY68 3.8 23.1 1.0
CB F:ALA70 3.8 30.4 1.0
N F:ILE69 3.8 26.1 1.0
O F:HOH954 3.9 37.2 1.0
O F:GLY68 3.9 27.4 1.0
CA F:ALA70 4.0 25.6 1.0
C F:ILE69 4.1 25.7 1.0
CG F:ASP71 4.2 45.7 1.0
OD2 F:ASP71 4.3 50.1 1.0
C F:ALA70 4.3 25.9 1.0
OD1 F:ASP71 4.4 50.7 1.0
CA F:ILE69 4.4 29.1 1.0
O F:ARG65 4.5 22.9 1.0
CB F:ASP71 4.6 35.8 1.0
CA F:ARG65 4.6 23.2 1.0
O F:PHE64 4.6 23.3 1.0
N F:GLY68 4.7 24.9 1.0
CA F:ASP71 4.7 33.1 1.0

Reference:

M.S.Manenda, M.E.Picard, L.Zhang, N.Cyr, X.Zhu, J.Barma, J.M.Pascal, M.Couture, C.Zhang, R.Shi. Structural Analyses of the Group A Flavin-Dependent Monooxygenase Piee Reveal A Sliding Fad Cofactor Conformation Bridging Out and in Conformations. J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X
PubMed: 32111738
DOI: 10.1074/JBC.RA119.011212
Page generated: Mon Jul 29 15:40:17 2024

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