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Chlorine in PDB 5n7t: Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid

Enzymatic activity of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid

All present enzymatic activity of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid:
1.14.13.9;

Protein crystallography data

The structure of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid, PDB code: 5n7t was solved by P.Rowland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 132.55 / 1.81
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.730, 53.110, 136.490, 90.00, 103.81, 90.00
R / Rfree (%) 16.3 / 18.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid (pdb code 5n7t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid, PDB code: 5n7t:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5n7t

Go back to Chlorine Binding Sites List in 5n7t
Chlorine binding site 1 out of 6 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:22.7
occ:1.00
 O A:HOH863 3.0 20.0 1.0
N A:GLY323 3.1 17.0 1.0
O A:HOH814 3.2 20.9 1.0
CA A:PRO318 3.3 17.6 1.0
C10 A:FAD501 3.3 18.4 1.0
N10 A:FAD501 3.3 16.6 1.0
N A:GLN322 3.3 17.8 1.0
N1 A:FAD501 3.4 19.0 1.0
C1' A:FAD501 3.6 16.3 1.0
O A:PRO318 3.7 20.7 1.0
CB A:PRO318 3.8 19.6 1.0
CA A:GLY323 3.8 17.3 1.0
CA A:GLY321 3.8 16.2 1.0
C A:PRO318 3.8 21.4 1.0
N A:GLY321 3.9 17.2 1.0
C4X A:FAD501 3.9 18.2 1.0
C9A A:FAD501 3.9 17.0 1.0
C A:GLY321 3.9 19.4 1.0
O A:VAL317 4.1 19.9 1.0
C2 A:FAD501 4.1 18.8 1.0
C A:GLN322 4.1 20.6 1.0
CA A:GLN322 4.2 18.1 1.0
N A:PRO318 4.3 19.0 1.0
C5X A:FAD501 4.4 20.2 1.0
N5 A:FAD501 4.5 20.1 1.0
C4 A:FAD501 4.6 17.2 1.0
C9 A:FAD501 4.6 17.8 1.0
C A:VAL317 4.6 20.5 1.0
N3 A:FAD501 4.6 16.3 1.0
CG A:MET316 4.7 19.6 1.0
O2 A:FAD501 4.7 19.1 1.0
SD A:MET316 4.9 22.9 1.0
N A:PHE319 4.9 19.9 1.0
C A:HIS320 4.9 20.3 1.0
C A:GLY323 5.0 18.3 1.0

Chlorine binding site 2 out of 6 in 5n7t

Go back to Chlorine Binding Sites List in 5n7t
Chlorine binding site 2 out of 6 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:41.1
occ:1.00
 CL1 A:JHY503 0.0 41.1 1.0
C6 A:JHY503 1.7 32.6 1.0
C7 A:JHY503 2.7 27.6 1.0
C5 A:JHY503 2.7 27.7 1.0
O A:HOH832 3.1 29.5 1.0
CL A:JHY503 3.1 25.8 1.0
CD1 A:ILE224 3.4 34.4 1.0
N5 A:FAD501 3.4 20.1 1.0
C6 A:FAD501 3.5 19.9 1.0
O A:HOH715 3.7 37.8 1.0
C5X A:FAD501 3.8 20.2 1.0
O A:PRO318 3.9 20.7 1.0
C8 A:JHY503 3.9 22.7 1.0
C4 A:JHY503 4.0 25.4 1.0
O4 A:FAD501 4.2 19.3 1.0
CB A:PRO318 4.3 19.6 1.0
C4X A:FAD501 4.4 18.2 1.0
CZ A:PHE238 4.4 17.0 1.0
C3 A:JHY503 4.5 22.3 1.0
C7 A:FAD501 4.5 19.7 1.0
C4 A:FAD501 4.7 17.2 1.0
CG1 A:ILE224 4.7 22.8 1.0
C A:PRO318 4.8 21.4 1.0
CE2 A:PHE238 4.8 20.4 1.0
C7M A:FAD501 4.8 21.2 1.0
O A:HOH729 4.9 36.4 1.0
CG A:PRO318 4.9 23.9 1.0

Chlorine binding site 3 out of 6 in 5n7t

Go back to Chlorine Binding Sites List in 5n7t
Chlorine binding site 3 out of 6 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:25.8
occ:1.00
 CL A:JHY503 0.0 25.8 1.0
C5 A:JHY503 1.7 27.7 1.0
C4 A:JHY503 2.7 25.4 1.0
C6 A:JHY503 2.7 32.6 1.0
CL1 A:JHY503 3.1 41.1 1.0
O A:PRO318 3.5 20.7 1.0
CE2 A:PHE238 3.6 20.4 1.0
CD1 A:ILE224 3.7 34.4 1.0
CZ A:PHE238 3.7 17.0 1.0
CA A:PHE319 3.9 20.1 1.0
CD1 A:PHE319 3.9 26.1 1.0
C3 A:JHY503 4.0 22.3 1.0
C7 A:JHY503 4.0 27.6 1.0
C A:PRO318 4.1 21.4 1.0
CE A:MET222 4.3 27.2 1.0
N A:PHE319 4.3 19.9 1.0
CE A:MET373 4.3 30.2 1.0
CG2 A:ILE224 4.5 22.5 1.0
C8 A:JHY503 4.5 22.7 1.0
SD A:MET373 4.5 32.8 1.0
C A:PHE319 4.5 24.1 1.0
CG1 A:ILE224 4.5 22.8 1.0
CD2 A:PHE238 4.5 18.9 1.0
CE1 A:PHE319 4.6 26.6 1.0
O A:PHE319 4.6 23.8 1.0
CB A:PHE319 4.8 21.4 1.0
CE1 A:PHE238 4.8 18.5 1.0
CG A:PRO318 4.8 23.9 1.0
CG A:PHE319 4.8 23.2 1.0
CB A:PRO318 4.8 19.6 1.0

Chlorine binding site 4 out of 6 in 5n7t

Go back to Chlorine Binding Sites List in 5n7t
Chlorine binding site 4 out of 6 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:26.6
occ:1.00
 N B:GLY323 3.1 17.5 1.0
O B:HOH824 3.1 20.9 1.0
O B:HOH830 3.2 21.8 1.0
CA B:PRO318 3.3 20.5 1.0
C10 B:FAD501 3.4 17.7 1.0
N10 B:FAD501 3.4 18.6 1.0
N B:GLN322 3.4 18.8 1.0
N1 B:FAD501 3.5 19.5 1.0
C1' B:FAD501 3.6 19.1 1.0
CA B:GLY323 3.7 17.5 1.0
O B:PRO318 3.8 22.9 1.0
CB B:PRO318 3.8 22.1 1.0
C B:PRO318 3.8 24.1 1.0
CA B:GLY321 3.8 18.1 1.0
N B:GLY321 3.9 19.4 1.0
C9A B:FAD501 4.0 20.4 1.0
C B:GLY321 4.0 22.0 1.0
C4X B:FAD501 4.0 17.4 1.0
O B:VAL317 4.1 23.0 1.0
C B:GLN322 4.1 20.8 1.0
C2 B:FAD501 4.1 20.4 1.0
CA B:GLN322 4.3 20.0 1.0
N B:PRO318 4.4 21.5 1.0
C5X B:FAD501 4.5 21.6 1.0
N5 B:FAD501 4.5 20.1 1.0
CG B:MET316 4.6 24.6 1.0
C9 B:FAD501 4.6 21.6 1.0
C B:VAL317 4.6 22.9 1.0
N3 B:FAD501 4.7 17.8 1.0
C4 B:FAD501 4.7 16.7 1.0
O2 B:FAD501 4.7 18.4 1.0
SD B:MET316 4.8 27.3 1.0
C B:GLY323 4.9 20.0 1.0
N B:PHE319 4.9 21.9 1.0
C B:HIS320 5.0 22.8 1.0

Chlorine binding site 5 out of 6 in 5n7t

Go back to Chlorine Binding Sites List in 5n7t
Chlorine binding site 5 out of 6 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:36.0
occ:1.00
 CL1 B:JHY503 0.0 36.0 1.0
C6 B:JHY503 1.7 27.7 1.0
C7 B:JHY503 2.7 24.9 1.0
C5 B:JHY503 2.7 26.9 1.0
CL B:JHY503 3.1 28.4 1.0
O B:HOH839 3.5 23.4 1.0
C6 B:FAD501 3.6 20.7 1.0
N5 B:FAD501 3.9 20.1 1.0
C8 B:JHY503 4.0 24.4 1.0
C4 B:JHY503 4.0 24.7 1.0
O B:PRO318 4.1 22.9 1.0
C5X B:FAD501 4.2 21.6 1.0
CZ B:PHE238 4.2 25.3 1.0
O B:HOH964 4.3 46.1 1.0
CG2 B:ILE224 4.4 27.2 1.0
CB B:PRO318 4.4 22.1 1.0
C3 B:JHY503 4.5 24.8 1.0
C7 B:FAD501 4.5 25.0 1.0
CE2 B:PHE238 4.6 27.9 1.0
C7M B:FAD501 4.6 26.4 1.0
O B:HOH639 4.8 35.5 1.0
O4 B:FAD501 4.8 19.6 1.0
CG B:PRO318 4.9 26.3 1.0
CD1 B:ILE224 4.9 35.9 1.0
C B:PRO318 4.9 24.1 1.0
O B:HOH667 4.9 28.4 1.0
C4X B:FAD501 4.9 17.4 1.0

Chlorine binding site 6 out of 6 in 5n7t

Go back to Chlorine Binding Sites List in 5n7t
Chlorine binding site 6 out of 6 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5,6-Dichloro-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3-Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:28.4
occ:1.00
 CL B:JHY503 0.0 28.4 1.0
C5 B:JHY503 1.7 26.9 1.0
C4 B:JHY503 2.7 24.7 1.0
C6 B:JHY503 2.7 27.7 1.0
CL1 B:JHY503 3.1 36.0 1.0
CE2 B:PHE238 3.4 27.9 1.0
CZ B:PHE238 3.5 25.3 1.0
O B:PRO318 3.5 22.9 1.0
CA B:PHE319 3.7 21.9 1.0
C3 B:JHY503 3.9 24.8 1.0
C B:PRO318 4.0 24.1 1.0
C7 B:JHY503 4.0 24.9 1.0
CD1 B:PHE319 4.0 27.4 1.0
N B:PHE319 4.2 21.9 1.0
CD1 B:ILE224 4.2 35.9 1.0
CG2 B:ILE224 4.2 27.2 1.0
CE B:MET373 4.3 26.6 1.0
C B:PHE319 4.4 25.3 1.0
CD2 B:PHE238 4.4 26.9 1.0
O B:PHE319 4.4 24.8 1.0
C8 B:JHY503 4.5 24.4 1.0
CE1 B:PHE238 4.5 26.5 1.0
CB B:PHE319 4.7 23.6 1.0
CG B:PRO318 4.7 26.3 1.0
CB B:PRO318 4.8 22.1 1.0
SD B:MET373 4.8 29.9 1.0
CG B:PHE319 4.8 24.5 1.0
CE1 B:PHE319 4.9 29.5 1.0
CB B:ILE224 4.9 26.4 1.0

Reference:

J.Liddle, B.Beaufils, M.Binnie, A.Bouillot, A.A.Denis, M.M.Hann, C.P.Haslam, D.S.Holmes, J.P.Hutchinson, M.Kranz, A.Mcbride, O.Mirguet, D.J.Mole, C.G.Mowat, S.Pal, P.Rowland, L.Trottet, I.J.Uings, A.L.Walker, S.P.Webster. The Discovery of Potent and Selective Kynurenine 3-Monooxygenase Inhibitors For the Treatment of Acute Pancreatitis. Bioorg. Med. Chem. Lett. V. 27 2023 2017.
ISSN: ESSN 1464-3405
PubMed: 28336141
DOI: 10.1016/J.BMCL.2017.02.078
Page generated: Fri Jul 26 13:17:50 2024

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