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Chlorine in PDB 5nae: Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-{5-Chloro-2-Oxo-6-[(1R)-1-(Pyridin-2-Yl)Ethoxy]-2,3-Dihydro-1, 3-Benzoxazol-3-Yl}Propanoic Acid

Enzymatic activity of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-{5-Chloro-2-Oxo-6-[(1R)-1-(Pyridin-2-Yl)Ethoxy]-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-Chloro-2-Oxo-6-[(1R)-1-(Pyridin-2-Yl)Ethoxy]-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-Chloro-2-Oxo-6-[(1R)-1-(Pyridin-2-Yl)Ethoxy]-2,3-Dihydro-1, 3-Benzoxazol-3-Yl}Propanoic Acid, PDB code: 5nae was solved by P.Rowland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.53 / 1.76
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.130, 52.390, 137.590, 90.00, 104.74, 90.00
R / Rfree (%) 17.7 / 20.6

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 5nae

Go back to Chlorine Binding Sites List in 5nae
Chlorine binding site 1 out of 2 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-{5-Chloro-2-Oxo-6-[(1R)-1-(Pyridin-2-Yl)Ethoxy]-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-Chloro-2-Oxo-6-[(1R)-1-(Pyridin-2-Yl)Ethoxy]-2,3-Dihydro-1, 3-Benzoxazol-3-Yl}Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:29.4
occ:1.00
 CL A:8R8502 0.0 29.4 1.0
C11 A:8R8502 1.7 29.0 1.0
C10 A:8R8502 2.7 28.9 1.0
C2 A:8R8502 2.7 30.9 1.0
O A:8R8502 2.9 34.0 1.0
CE2 A:PHE238 3.5 26.9 1.0
CZ A:PHE238 3.6 24.4 1.0
O A:PRO318 3.6 25.8 1.0
CD1 A:PHE319 3.7 26.2 1.0
CD1 A:ILE224 3.8 42.0 1.0
CA A:PHE319 3.8 23.6 1.0
C9 A:8R8502 4.0 29.9 1.0
C A:PRO318 4.0 26.9 1.0
C3 A:8R8502 4.0 32.1 1.0
N A:PHE319 4.2 23.4 1.0
C1 A:8R8502 4.2 34.4 1.0
CE A:MET373 4.3 32.0 1.0
CE1 A:PHE319 4.4 26.2 1.0
SD A:MET373 4.4 35.0 1.0
CB A:PRO318 4.4 28.2 1.0
CE A:MET222 4.5 29.4 1.0
CD2 A:PHE238 4.5 24.8 1.0
C4 A:8R8502 4.5 32.4 1.0
CG A:PRO318 4.5 31.8 1.0
C A:PHE319 4.6 27.0 1.0
CE1 A:PHE238 4.6 25.5 1.0
CG A:PHE319 4.6 25.0 1.0
C12 A:8R8502 4.6 29.6 1.0
CB A:PHE319 4.6 24.6 1.0
CG1 A:ILE224 4.7 26.9 1.0
CG2 A:ILE224 4.7 27.8 1.0
O A:PHE319 4.7 28.4 1.0
CA A:PRO318 4.9 26.4 1.0

Chlorine binding site 2 out of 2 in 5nae

Go back to Chlorine Binding Sites List in 5nae
Chlorine binding site 2 out of 2 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-{5-Chloro-2-Oxo-6-[(1R)-1-(Pyridin-2-Yl)Ethoxy]-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-Chloro-2-Oxo-6-[(1R)-1-(Pyridin-2-Yl)Ethoxy]-2,3-Dihydro-1, 3-Benzoxazol-3-Yl}Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:24.1
occ:1.00
 CL B:8R8502 0.0 24.1 1.0
C11 B:8R8502 1.7 22.8 1.0
C10 B:8R8502 2.7 21.4 1.0
C2 B:8R8502 2.7 24.8 1.0
O B:8R8502 2.9 28.5 1.0
CE2 B:PHE238 3.4 24.6 1.0
CZ B:PHE238 3.5 22.1 1.0
O B:PRO318 3.6 18.8 1.0
CD1 B:PHE319 3.6 22.1 1.0
CA B:PHE319 3.7 17.7 1.0
CD1 B:ILE224 3.8 39.4 1.0
C B:PRO318 3.9 19.8 1.0
C9 B:8R8502 3.9 22.7 1.0
C3 B:8R8502 4.0 22.1 1.0
N B:PHE319 4.1 18.4 1.0
CE B:MET373 4.1 25.4 1.0
C1 B:8R8502 4.3 31.5 1.0
CE1 B:PHE319 4.3 23.8 1.0
CB B:PRO318 4.3 20.8 1.0
C B:PHE319 4.4 21.7 1.0
CG B:PRO318 4.4 25.9 1.0
C4 B:8R8502 4.5 21.7 1.0
CD2 B:PHE238 4.5 22.1 1.0
CG B:PHE319 4.5 20.4 1.0
CE1 B:PHE238 4.5 22.1 1.0
O B:PHE319 4.5 22.2 1.0
CB B:PHE319 4.5 18.7 1.0
CE B:MET222 4.6 28.1 1.0
SD B:MET373 4.6 25.1 1.0
CG1 B:ILE224 4.7 21.8 1.0
C12 B:8R8502 4.7 30.1 1.0
C B:8R8502 4.8 32.2 1.0
CA B:PRO318 4.8 18.1 1.0
CG2 B:ILE224 4.9 23.5 1.0

Reference:

J.P.Hutchinson, P.Rowland, M.R.D.Taylor, E.M.Christodoulou, C.Haslam, C.I.Hobbs, D.S.Holmes, P.Homes, J.Liddle, D.J.Mole, I.Uings, A.L.Walker, S.P.Webster, C.G.Mowat, C.W.Chung. Structural and Mechanistic Basis of Differentiated Inhibitors of the Acute Pancreatitis Target Kynurenine-3-Monooxygenase. Nat Commun V. 8 15827 2017.
ISSN: ESSN 2041-1723
PubMed: 28604669
DOI: 10.1038/NCOMMS15827
Page generated: Fri Jul 26 13:20:34 2024

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