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Chlorine in PDB 5fn0: Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180

Enzymatic activity of Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180

All present enzymatic activity of Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180:
1.14.13.9;

Protein crystallography data

The structure of Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180, PDB code: 5fn0 was solved by D.J.Mole, S.P.Webster, I.Uings, X.Zheng, M.Binnie, K.Wilson, J.P.Hutchinson, O.Mirguet, A.Walker, B.Beaufils, N.Ancellin, L.Trottet, V.Beneton, C.G.Mowat, M.Wilkinson, P.Rowland, C.Haslam, A.Mcbride, N.Z.M.Homer, J.E.Baily, M.G.F.Sharp, O.J.Garden, J.Hughes, S.E.M.Howie, D.Holmes, J.Liddle, J.P.Iredale, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 93.43 / 3.19
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 186.850, 105.290, 133.640, 90.00, 90.00, 90.00
R / Rfree (%) 15.7 / 19.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180 (pdb code 5fn0). 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 Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180, PDB code: 5fn0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 5fn0

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Chlorine binding site 1 out of 8 in the Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180


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 Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl4000

b:0.8
occ:1.00
 CL1 A:JHY4000 0.0 0.8 1.0
C6 A:JHY4000 1.7 0.1 1.0
C7 A:JHY4000 2.7 0.4 1.0
C5 A:JHY4000 2.7 1.0 1.0
CL A:JHY4000 3.2 0.6 1.0
N5 A:FAD462 3.5 0.5 1.0
C6 A:FAD462 3.7 99.7 1.0
O A:PRO318 3.8 90.1 1.0
C8 A:JHY4000 3.9 0.7 1.0
C5X A:FAD462 3.9 97.1 1.0
C4 A:JHY4000 4.0 0.7 1.0
O4 A:FAD462 4.1 0.4 1.0
CD1 A:ILE224 4.1 0.3 1.0
CB A:PRO318 4.2 85.8 1.0
C4X A:FAD462 4.3 0.2 1.0
C3 A:JHY4000 4.5 0.9 1.0
C4 A:FAD462 4.6 0.9 1.0
C A:PRO318 4.6 88.3 1.0
C7 A:FAD462 4.7 97.3 1.0
CZ A:PHE238 4.9 0.8 1.0
CG A:PRO318 5.0 92.2 1.0

Chlorine binding site 2 out of 8 in 5fn0

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Chlorine binding site 2 out of 8 in the Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180


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 Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl4000

b:0.6
occ:1.00
 CL A:JHY4000 0.0 0.6 1.0
C5 A:JHY4000 1.7 1.0 1.0
C4 A:JHY4000 2.7 0.7 1.0
C6 A:JHY4000 2.7 0.1 1.0
CL1 A:JHY4000 3.2 0.8 1.0
O A:PRO318 3.4 90.1 1.0
CA A:PHE319 3.7 83.6 1.0
CD1 A:PHE319 3.7 92.9 1.0
C A:PRO318 3.7 88.3 1.0
N A:PHE319 4.0 84.0 1.0
C3 A:JHY4000 4.0 0.9 1.0
C7 A:JHY4000 4.0 0.4 1.0
CZ A:PHE238 4.0 0.8 1.0
CE2 A:PHE238 4.0 0.2 1.0
CE A:MET373 4.4 0.5 1.0
C A:PHE319 4.4 87.1 1.0
C8 A:JHY4000 4.5 0.7 1.0
CE1 A:PHE319 4.5 95.7 1.0
CB A:PRO318 4.5 85.8 1.0
CD1 A:ILE224 4.5 0.3 1.0
CB A:PHE319 4.6 85.0 1.0
CG A:PHE319 4.6 87.3 1.0
O A:PHE319 4.6 89.0 1.0
CA A:PRO318 4.7 81.7 1.0
CG A:PRO318 4.7 92.2 1.0
SD A:MET373 4.7 0.2 1.0
CG1 A:ILE224 4.8 0.0 1.0
CE1 A:PHE238 4.9 0.4 1.0
CD2 A:PHE238 4.9 0.1 1.0

Chlorine binding site 3 out of 8 in 5fn0

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Chlorine binding site 3 out of 8 in the Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180


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 Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl4000

b:0.8
occ:1.00
 CL1 B:JHY4000 0.0 0.8 1.0
C6 B:JHY4000 1.7 0.7 1.0
C7 B:JHY4000 2.7 0.5 1.0
C5 B:JHY4000 2.7 0.6 1.0
CL B:JHY4000 3.2 0.3 1.0
N5 B:FAD462 3.6 98.7 1.0
C6 B:FAD462 3.8 98.0 1.0
O B:PRO318 3.9 90.8 1.0
C8 B:JHY4000 3.9 0.8 1.0
C4 B:JHY4000 4.0 0.5 1.0
C5X B:FAD462 4.1 96.4 1.0
CD1 B:ILE224 4.2 0.3 1.0
O4 B:FAD462 4.2 0.8 1.0
CB B:PRO318 4.3 85.9 1.0
C3 B:JHY4000 4.5 0.6 1.0
C4X B:FAD462 4.5 98.1 1.0
CZ B:PHE238 4.7 0.2 1.0
C B:PRO318 4.7 89.3 1.0
C4 B:FAD462 4.7 0.4 1.0
C7 B:FAD462 4.8 95.4 1.0

Chlorine binding site 4 out of 8 in 5fn0

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Chlorine binding site 4 out of 8 in the Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180


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 Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl4000

b:0.3
occ:1.00
 CL B:JHY4000 0.0 0.3 1.0
C5 B:JHY4000 1.7 0.6 1.0
C4 B:JHY4000 2.7 0.5 1.0
C6 B:JHY4000 2.7 0.7 1.0
CL1 B:JHY4000 3.2 0.8 1.0
O B:PRO318 3.3 90.8 1.0
CA B:PHE319 3.5 89.0 1.0
CD1 B:PHE319 3.6 98.2 1.0
C B:PRO318 3.7 89.3 1.0
N B:PHE319 3.9 86.8 1.0
C3 B:JHY4000 4.0 0.6 1.0
C7 B:JHY4000 4.0 0.5 1.0
CZ B:PHE238 4.1 0.2 1.0
CE2 B:PHE238 4.1 0.7 1.0
C B:PHE319 4.2 93.6 1.0
CE1 B:PHE319 4.4 0.3 1.0
O B:PHE319 4.4 96.4 1.0
SD B:MET373 4.4 0.8 1.0
CB B:PHE319 4.4 91.4 1.0
CG B:PHE319 4.5 94.3 1.0
C8 B:JHY4000 4.5 0.8 1.0
CB B:PRO318 4.5 85.9 1.0
CD1 B:ILE224 4.6 0.3 1.0
CE B:MET373 4.7 0.4 1.0
CA B:PRO318 4.7 82.5 1.0
CG B:PRO318 4.7 92.0 1.0
CE1 B:PHE238 4.9 0.9 1.0
CD2 B:PHE238 4.9 0.1 1.0
CG2 B:ILE224 4.9 0.2 1.0

Chlorine binding site 5 out of 8 in 5fn0

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Chlorine binding site 5 out of 8 in the Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180


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 Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl4000

b:0.8
occ:1.00
 CL1 C:JHY4000 0.0 0.8 1.0
C6 C:JHY4000 1.7 0.6 1.0
C7 C:JHY4000 2.7 0.3 1.0
C5 C:JHY4000 2.7 0.6 1.0
CL C:JHY4000 3.2 0.9 1.0
N5 C:FAD462 3.5 0.9 1.0
C6 C:FAD462 3.6 0.5 1.0
O C:PRO318 3.8 88.8 1.0
C5X C:FAD462 3.9 0.8 1.0
C8 C:JHY4000 3.9 0.9 1.0
C4 C:JHY4000 4.0 0.5 1.0
CB C:PRO318 4.2 90.3 1.0
O4 C:FAD462 4.3 0.4 1.0
C4X C:FAD462 4.4 0.1 1.0
C3 C:JHY4000 4.5 0.7 1.0
C7 C:FAD462 4.6 0.5 1.0
C C:PRO318 4.7 89.9 1.0
C4 C:FAD462 4.7 0.9 1.0
CZ C:PHE238 4.7 0.9 1.0
CG C:PRO318 4.9 96.0 1.0

Chlorine binding site 6 out of 8 in 5fn0

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Chlorine binding site 6 out of 8 in the Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180


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 Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl4000

b:0.9
occ:1.00
 CL C:JHY4000 0.0 0.9 1.0
C5 C:JHY4000 1.7 0.6 1.0
C4 C:JHY4000 2.7 0.5 1.0
C6 C:JHY4000 2.7 0.6 1.0
CL1 C:JHY4000 3.2 0.8 1.0
O C:PRO318 3.2 88.8 1.0
CA C:PHE319 3.4 89.9 1.0
CD1 C:PHE319 3.6 97.7 1.0
C C:PRO318 3.6 89.9 1.0
N C:PHE319 3.7 87.3 1.0
C3 C:JHY4000 4.0 0.7 1.0
C7 C:JHY4000 4.0 0.3 1.0
CZ C:PHE238 4.1 0.9 1.0
CE2 C:PHE238 4.1 0.8 1.0
C C:PHE319 4.2 94.2 1.0
CE1 C:PHE319 4.4 99.1 1.0
CB C:PHE319 4.4 92.6 1.0
O C:PHE319 4.4 95.1 1.0
CG C:PHE319 4.4 94.5 1.0
CB C:PRO318 4.4 90.3 1.0
C8 C:JHY4000 4.5 0.9 1.0
CA C:PRO318 4.6 87.1 1.0
CE C:MET373 4.6 0.3 1.0
CG C:PRO318 4.6 96.0 1.0
SD C:MET373 4.8 0.8 1.0
CE1 C:PHE238 4.9 0.2 1.0
CD2 C:PHE238 5.0 1.0 1.0

Chlorine binding site 7 out of 8 in 5fn0

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Chlorine binding site 7 out of 8 in the Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180


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 Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl4000

b:0.9
occ:1.00
 CL1 D:JHY4000 0.0 0.9 1.0
C6 D:JHY4000 1.7 0.1 1.0
C7 D:JHY4000 2.7 0.7 1.0
C5 D:JHY4000 2.7 0.8 1.0
CL D:JHY4000 3.2 0.8 1.0
N5 D:FAD462 3.6 0.9 1.0
C6 D:FAD462 3.8 99.1 1.0
CD1 D:ILE224 3.9 0.7 1.0
C8 D:JHY4000 3.9 0.8 1.0
C4 D:JHY4000 4.0 0.9 1.0
O D:PRO318 4.0 91.2 1.0
C5X D:FAD462 4.1 97.8 1.0
O4 D:FAD462 4.2 0.8 1.0
CB D:PRO318 4.5 88.0 1.0
C3 D:JHY4000 4.5 0.5 1.0
C4X D:FAD462 4.5 98.7 1.0
C4 D:FAD462 4.7 99.0 1.0
CZ D:PHE238 4.8 0.1 1.0
C7 D:FAD462 4.8 96.2 1.0
C D:PRO318 4.9 91.8 1.0

Chlorine binding site 8 out of 8 in 5fn0

Go back to Chlorine Binding Sites List in 5fn0
Chlorine binding site 8 out of 8 in the Crystal Structure of Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180


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 Pseudomonas Fluorescens Kynurenine-3- Monooxygenase (Kmo) in Complex with GSK180 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl4000

b:0.8
occ:1.00
 CL D:JHY4000 0.0 0.8 1.0
C5 D:JHY4000 1.7 0.8 1.0
C4 D:JHY4000 2.7 0.9 1.0
C6 D:JHY4000 2.7 0.1 1.0
CL1 D:JHY4000 3.2 0.9 1.0
O D:PRO318 3.3 91.2 1.0
CA D:PHE319 3.6 94.3 1.0
C D:PRO318 3.7 91.8 1.0
CD1 D:PHE319 3.7 0.9 1.0
N D:PHE319 3.9 91.3 1.0
CZ D:PHE238 4.0 0.1 1.0
C3 D:JHY4000 4.0 0.5 1.0
CE2 D:PHE238 4.0 0.5 1.0
C7 D:JHY4000 4.0 0.7 1.0
C D:PHE319 4.4 0.1 1.0
CE D:MET373 4.4 0.3 1.0
CE1 D:PHE319 4.4 0.3 1.0
CB D:PRO318 4.4 88.0 1.0
C8 D:JHY4000 4.5 0.8 1.0
CB D:PHE319 4.6 96.4 1.0
O D:PHE319 4.6 0.5 1.0
CG D:PHE319 4.6 98.8 1.0
CD1 D:ILE224 4.7 0.7 1.0
CG D:PRO318 4.7 93.8 1.0
CA D:PRO318 4.7 84.7 1.0
CE1 D:PHE238 4.8 1.0 1.0
SD D:MET373 4.8 0.7 1.0
CD2 D:PHE238 4.9 0.3 1.0
CG1 D:ILE224 4.9 0.5 1.0

Reference:

D.J.Mole, S.P.Webster, I.Uings, X.Zheng, M.Binnie, K.Wilson, J.P.Hutchinson, O.Mirguet, A.Walker, B.Beaufils, N.Ancellin, L.Trottet, V.Beneton, C.G.Mowat, M.Wilkinson, P.Rowland, C.Haslam, A.Mcbride, N.Z.Homer, J.E.Baily, M.G.Sharp, O.J.Garden, J.Hughes, S.E.Howie, D.S.Holmes, J.Liddle, J.P.Iredale. Kynurenine-3-Monooxygenase Inhibition Prevents Multiple Organ Failure in Rodent Models of Acute Pancreatitis. Nat.Med. (N.Y.) V. 22 202 2016.
ISSN: ISSN 1078-8956
PubMed: 26752518
DOI: 10.1038/NM.4020
Page generated: Fri Jul 26 08:03:02 2024

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