Chlorine in PDB 8t0w: Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound

Enzymatic activity of Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound

All present enzymatic activity of Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound:
1.14.14.35;

Protein crystallography data

The structure of Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound, PDB code: 8t0w was solved by R.Gonzalez, J.Soule, D.P.Dowling, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 87.05 / 1.75
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 104.198, 172.727, 397.356, 90, 90, 90
R / Rfree (%) 15.5 / 18.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound (pdb code 8t0w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound, PDB code: 8t0w:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 8t0w

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Chlorine binding site 1 out of 8 in the Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound


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 Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:31.3
occ:1.00
 OG A:SER188 2.9 24.9 0.5
O A:HOH653 3.0 29.2 1.0
O A:HOH606 3.1 30.8 1.0
O A:HOH777 3.1 41.8 1.0
OG A:SER188 3.5 24.4 0.5
CB A:SER188 3.6 26.2 0.5
O A:HOH590 3.7 40.6 1.0
ND2 A:ASN284 3.7 23.9 1.0
CB A:SER188 3.7 26.2 0.5
CB A:ASN206 3.8 27.1 1.0
O A:HOH536 3.8 34.9 1.0
O A:GLY283 3.8 27.4 1.0
C A:GLY283 3.9 27.2 1.0
CA A:ASN284 3.9 26.2 1.0
N A:ASN284 4.0 24.7 1.0
O A:HOH760 4.1 51.8 1.0
OG1 A:THR205 4.5 23.8 1.0
ND2 A:ASN208 4.5 32.2 1.0
CG A:ASN206 4.5 26.2 1.0
ND2 A:ASN206 4.6 26.6 1.0
CA A:GLY283 4.6 25.0 1.0
N A:ASN206 4.6 24.5 1.0
CA A:ASN206 4.7 24.5 1.0
NE2 A:GLN216 4.7 35.8 1.0
N A:TRP285 4.7 24.0 1.0
CG A:ASN284 4.7 25.4 1.0
C A:ASN284 4.8 29.1 1.0
CB A:ASN284 4.9 23.6 1.0
O A:HOH583 5.0 46.5 1.0

Chlorine binding site 2 out of 8 in 8t0w

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Chlorine binding site 2 out of 8 in the Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound


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 Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:34.6
occ:1.00
 OG B:SER188 2.8 26.8 0.5
O B:HOH742 3.0 38.9 1.0
O B:HOH629 3.2 30.6 1.0
O B:HOH619 3.2 33.1 1.0
CB B:SER188 3.6 30.8 0.5
OG B:SER188 3.7 29.6 0.5
CB B:SER188 3.7 30.4 0.5
ND2 B:ASN284 3.7 27.8 1.0
O B:HOH537 3.8 36.7 1.0
CB B:ASN206 3.8 26.8 1.0
C B:GLY283 3.8 28.9 1.0
CA B:ASN284 3.9 26.9 1.0
O B:GLY283 3.9 29.5 1.0
O B:HOH587 3.9 41.3 1.0
N B:ASN284 3.9 28.9 1.0
O B:HOH732 4.2 52.0 1.0
OG1 B:THR205 4.4 31.9 1.0
ND2 B:ASN206 4.5 28.2 1.0
ND2 B:ASN208 4.5 34.8 1.0
CG B:ASN206 4.6 27.0 1.0
CA B:GLY283 4.6 28.7 1.0
N B:ASN206 4.6 30.1 1.0
NE2 B:GLN216 4.7 38.5 1.0
CA B:ASN206 4.7 28.0 1.0
N B:TRP285 4.7 30.1 1.0
CG B:ASN284 4.8 25.6 1.0
O B:HOH520 4.8 48.5 1.0
C B:ASN284 4.8 29.2 1.0
CB B:ASN284 4.9 29.2 1.0

Chlorine binding site 3 out of 8 in 8t0w

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Chlorine binding site 3 out of 8 in the Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound


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 Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl404

b:32.7
occ:1.00
 OG C:SER188 2.7 30.4 0.5
O C:HOH744 3.0 38.3 1.0
O C:HOH660 3.1 31.6 1.0
O C:HOH595 3.1 30.2 1.0
CB C:SER188 3.5 28.5 0.5
OG C:SER188 3.5 25.3 0.5
CB C:SER188 3.6 28.5 0.5
ND2 C:ASN284 3.6 26.4 1.0
O C:HOH590 3.7 43.5 1.0
CB C:ASN206 3.8 29.6 1.0
O C:GLY283 3.8 28.7 1.0
CA C:ASN284 3.8 28.7 1.0
C C:GLY283 3.8 29.7 1.0
N C:ASN284 3.9 26.2 1.0
O C:HOH554 3.9 38.0 1.0
O C:HOH741 4.5 47.1 1.0
OG1 C:THR205 4.5 30.7 1.0
ND2 C:ASN206 4.5 28.7 1.0
CG C:ASN206 4.5 29.0 1.0
CA C:GLY283 4.5 25.7 1.0
N C:ASN206 4.6 27.7 1.0
ND2 C:ASN208 4.6 33.4 1.0
CG C:ASN284 4.7 29.5 1.0
O C:HOH542 4.7 40.7 1.0
CA C:ASN206 4.7 28.3 1.0
N C:TRP285 4.7 27.2 1.0
C C:ASN284 4.8 31.7 1.0
CB C:ASN284 4.8 26.7 1.0
NE2 C:GLN216 4.8 34.3 1.0
CA C:SER188 5.0 27.2 0.5

Chlorine binding site 4 out of 8 in 8t0w

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Chlorine binding site 4 out of 8 in the Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound


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 Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl404

b:33.4
occ:1.00
 OG D:SER188 2.9 29.1 0.5
O D:HOH731 3.0 44.9 1.0
O D:HOH595 3.0 31.3 1.0
O D:HOH605 3.2 30.5 1.0
O D:HOH537 3.7 39.2 1.0
CB D:SER188 3.7 29.4 0.5
CB D:SER188 3.7 29.4 0.5
OG D:SER188 3.7 26.9 0.5
ND2 D:ASN284 3.7 28.3 1.0
CB D:ASN206 3.7 28.7 1.0
O D:HOH667 3.8 41.4 1.0
O D:GLY283 3.8 29.9 1.0
CA D:ASN284 3.9 28.6 1.0
C D:GLY283 3.9 29.3 1.0
N D:ASN284 4.0 29.9 1.0
ND2 D:ASN206 4.4 29.0 1.0
OG1 D:THR205 4.4 30.9 1.0
CG D:ASN206 4.5 28.1 1.0
N D:ASN206 4.6 28.0 1.0
ND2 D:ASN208 4.6 31.9 1.0
CA D:GLY283 4.7 31.0 1.0
N D:TRP285 4.7 29.6 1.0
CA D:ASN206 4.7 28.4 1.0
NE2 D:GLN216 4.8 40.2 1.0
CG D:ASN284 4.8 27.9 1.0
C D:ASN284 4.8 29.3 1.0
O D:HOH681 4.8 45.6 1.0
CB D:ASN284 4.9 28.1 1.0
O D:HOH610 4.9 47.1 1.0

Chlorine binding site 5 out of 8 in 8t0w

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Chlorine binding site 5 out of 8 in the Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound


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 Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl403

b:30.6
occ:1.00
 OG E:SER188 2.9 25.0 0.5
O E:HOH526 3.1 26.1 1.0
O E:HOH658 3.1 27.2 1.0
O E:HOH776 3.1 38.2 1.0
OG E:SER188 3.5 25.9 0.6
CB E:SER188 3.5 27.6 0.6
O E:HOH598 3.7 39.9 1.0
ND2 E:ASN284 3.7 24.3 1.0
CB E:SER188 3.7 27.6 0.5
CB E:ASN206 3.8 23.6 1.0
O E:HOH533 3.8 34.8 1.0
O E:GLY283 3.8 24.2 1.0
CA E:ASN284 3.9 23.9 1.0
C E:GLY283 3.9 24.1 1.0
N E:ASN284 3.9 26.6 1.0
O E:HOH621 4.2 50.8 1.0
OG1 E:THR205 4.5 25.8 1.0
CG E:ASN206 4.5 23.0 1.0
ND2 E:ASN206 4.6 24.0 1.0
ND2 E:ASN208 4.6 30.7 1.0
N E:ASN206 4.6 24.8 1.0
CA E:GLY283 4.6 23.5 1.0
CA E:ASN206 4.7 23.2 1.0
N E:TRP285 4.7 24.5 1.0
CG E:ASN284 4.7 25.3 1.0
C E:ASN284 4.8 27.6 1.0
NE2 E:GLN216 4.8 29.9 1.0
CB E:ASN284 4.9 24.5 1.0
O E:HOH584 4.9 44.4 1.0
O E:GLY207 5.0 27.4 1.0

Chlorine binding site 6 out of 8 in 8t0w

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Chlorine binding site 6 out of 8 in the Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound


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 Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl403

b:34.6
occ:1.00
 OG F:SER188 2.8 27.7 0.5
O F:HOH589 3.0 33.1 1.0
O F:HOH646 3.1 35.2 1.0
O F:HOH724 3.2 39.2 1.0
CB F:SER188 3.6 29.9 0.5
CB F:SER188 3.6 30.0 0.5
OG F:SER188 3.6 31.0 0.5
ND2 F:ASN284 3.6 27.2 1.0
O F:HOH606 3.6 46.7 1.0
CB F:ASN206 3.7 29.5 1.0
O F:GLY283 3.8 30.2 1.0
C F:GLY283 3.8 31.2 1.0
CA F:ASN284 3.8 28.4 1.0
O F:HOH563 3.9 35.6 1.0
N F:ASN284 3.9 28.7 1.0
CG F:ASN206 4.4 29.6 1.0
ND2 F:ASN206 4.4 30.9 1.0
OG1 F:THR205 4.5 31.4 1.0
CA F:GLY283 4.6 30.7 1.0
N F:ASN206 4.6 30.7 1.0
CA F:ASN206 4.6 31.1 1.0
N F:TRP285 4.7 32.8 1.0
CG F:ASN284 4.7 29.5 1.0
ND2 F:ASN208 4.7 36.6 1.0
C F:ASN284 4.7 30.2 1.0
CB F:ASN284 4.8 23.9 1.0
NE2 F:GLN216 4.8 37.1 1.0
CA F:SER188 5.0 29.5 0.5

Chlorine binding site 7 out of 8 in 8t0w

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Chlorine binding site 7 out of 8 in the Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound


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 Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl403

b:35.1
occ:1.00
 OG G:SER188 2.8 27.6 0.5
O G:HOH754 3.0 45.1 1.0
O G:HOH652 3.1 30.7 1.0
O G:HOH636 3.2 29.6 1.0
CB G:SER188 3.6 28.6 0.5
CB G:SER188 3.6 28.7 0.6
OG G:SER188 3.6 24.8 0.6
ND2 G:ASN284 3.6 27.3 1.0
O G:HOH621 3.7 45.8 1.0
O G:GLY283 3.7 30.8 1.0
CB G:ASN206 3.7 26.3 1.0
O G:HOH526 3.8 39.2 1.0
CA G:ASN284 3.8 25.2 1.0
C G:GLY283 3.8 30.2 1.0
N G:ASN284 3.9 27.1 1.0
CG G:ASN206 4.5 26.7 1.0
ND2 G:ASN206 4.5 27.8 1.0
CA G:GLY283 4.6 30.8 1.0
ND2 G:ASN208 4.6 32.4 1.0
OG1 G:THR205 4.6 32.6 1.0
N G:TRP285 4.6 27.9 1.0
N G:ASN206 4.7 27.1 1.0
CG G:ASN284 4.7 28.6 1.0
CA G:ASN206 4.7 29.2 1.0
C G:ASN284 4.7 29.4 1.0
CB G:ASN284 4.8 25.4 1.0
NE2 G:GLN216 4.9 36.5 1.0
O G:HOH545 4.9 43.3 1.0
O G:GLY207 5.0 33.1 1.0

Chlorine binding site 8 out of 8 in 8t0w

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Chlorine binding site 8 out of 8 in the Crystal Structure of Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound


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 Dimethylsulfone (DMSO2) Monooxygenase Sfng From Pseudomonas Fluorescens with DMSO2 and Oxidized Fmn Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl403

b:34.1
occ:1.00
 OG H:SER188 2.8 28.3 0.4
O H:HOH762 2.9 39.0 1.0
O H:HOH578 3.0 33.4 1.0
O H:HOH610 3.1 30.9 1.0
OG H:SER188 3.5 27.9 0.6
CB H:SER188 3.5 28.9 0.6
CB H:SER188 3.6 28.9 0.4
ND2 H:ASN284 3.7 27.7 1.0
O H:HOH555 3.7 34.9 1.0
CB H:ASN206 3.7 29.3 1.0
C H:GLY283 3.8 26.5 1.0
O H:HOH715 3.8 44.9 1.0
CA H:ASN284 3.8 28.2 1.0
O H:GLY283 3.8 28.1 1.0
N H:ASN284 3.8 26.3 1.0
O H:HOH760 4.0 48.4 1.0
CA H:GLY283 4.5 28.2 1.0
CG H:ASN206 4.5 28.6 1.0
ND2 H:ASN206 4.5 28.7 1.0
OG1 H:THR205 4.6 29.0 1.0
ND2 H:ASN208 4.7 35.6 1.0
N H:TRP285 4.7 26.2 1.0
N H:ASN206 4.7 28.8 1.0
CG H:ASN284 4.7 28.4 1.0
C H:ASN284 4.7 27.7 1.0
CA H:ASN206 4.7 29.3 1.0
O H:HOH639 4.7 46.1 1.0
NE2 H:GLN216 4.8 34.1 1.0
CB H:ASN284 4.8 25.1 1.0
CA H:SER188 5.0 27.6 0.6

Reference:

R.Gonzalez, J.Soule, N.Phan, D.K.Wicht, D.P.Dowling. Structural, Biophysical, and Biochemical Insights Into C-S Bond Cleavage By Dimethylsulfone Monooxygenase. Proc.Natl.Acad.Sci.Usa V. 121 58121 2024.
ISSN: ESSN 1091-6490
PubMed: 39531498
DOI: 10.1073/PNAS.2401858121
Page generated: Tue Dec 10 19:26:21 2024

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