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

Resolution Low / High (Å) 49.21 / 1.63
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.510, 53.010, 136.380, 90.00, 103.96, 90.00
R / Rfree (%) 16.6 / 18.6

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 5nab

Go back to Chlorine Binding Sites List in 5nab
Chlorine binding site 1 out of 4 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Methyl-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-Chloro-6-Methyl-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:16.7
occ:1.00
 N A:GLY323 3.0 13.7 1.0
O A:HOH882 3.0 15.4 1.0
O A:HOH836 3.2 14.1 1.0
C10 A:FAD501 3.3 11.8 1.0
N10 A:FAD501 3.3 11.2 1.0
N A:GLN322 3.3 10.5 1.0
CA A:PRO318 3.3 12.4 1.0
N1 A:FAD501 3.4 12.6 1.0
C1' A:FAD501 3.6 9.0 1.0
O A:PRO318 3.7 16.6 1.0
CA A:GLY323 3.7 11.6 1.0
CA A:GLY321 3.8 11.8 1.0
CB A:PRO318 3.8 14.7 1.0
C A:PRO318 3.8 16.9 1.0
N A:GLY321 3.9 12.2 1.0
C4X A:FAD501 3.9 13.2 1.0
C9A A:FAD501 3.9 10.4 1.0
C A:GLY321 3.9 12.6 1.0
C A:GLN322 4.0 15.6 1.0
C2 A:FAD501 4.1 13.7 1.0
O A:VAL317 4.1 14.9 1.0
CA A:GLN322 4.2 12.5 1.0
C5X A:FAD501 4.4 14.0 1.0
N A:PRO318 4.4 13.5 1.0
N5 A:FAD501 4.4 15.0 1.0
C9 A:FAD501 4.6 11.6 1.0
C4 A:FAD501 4.6 13.8 1.0
N3 A:FAD501 4.6 11.9 1.0
O2 A:FAD501 4.6 14.3 1.0
C A:VAL317 4.6 16.1 1.0
CG A:MET316 4.7 14.6 1.0
SD A:MET316 4.9 17.5 1.0
N A:PHE319 4.9 14.0 1.0
C A:HIS320 4.9 14.0 1.0
C A:GLY323 4.9 12.8 1.0
N A:MET324 5.0 10.8 1.0

Chlorine binding site 2 out of 4 in 5nab

Go back to Chlorine Binding Sites List in 5nab
Chlorine binding site 2 out of 4 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Methyl-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-Chloro-6-Methyl-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:18.6
occ:1.00
 CL A:8RK503 0.0 18.6 1.0
C10 A:8RK503 1.7 16.4 1.0
C9 A:8RK503 2.7 15.4 1.0
C1 A:8RK503 2.7 17.6 1.0
C A:8RK503 3.1 19.6 1.0
O A:PRO318 3.5 16.6 1.0
CD1 A:ILE224 3.6 24.9 1.0
CE2 A:PHE238 3.7 17.7 1.0
CA A:PHE319 3.8 13.2 1.0
CZ A:PHE238 3.9 15.2 1.0
CD1 A:PHE319 3.9 19.4 1.0
C8 A:8RK503 4.0 15.4 1.0
C2 A:8RK503 4.0 13.2 1.0
C A:PRO318 4.1 16.9 1.0
CE A:MET373 4.2 20.4 1.0
N A:PHE319 4.3 14.0 1.0
SD A:MET373 4.3 22.4 1.0
C A:PHE319 4.4 17.1 1.0
CE A:MET222 4.5 20.4 1.0
CG2 A:ILE224 4.5 17.7 1.0
C3 A:8RK503 4.5 14.8 1.0
O A:PHE319 4.5 17.7 1.0
CG1 A:ILE224 4.6 17.0 1.0
CD2 A:PHE238 4.7 15.2 1.0
CE1 A:PHE319 4.7 20.3 1.0
CB A:PHE319 4.7 14.9 1.0
CG A:PHE319 4.8 15.3 1.0
CB A:PRO318 4.8 14.7 1.0
CG A:PRO318 4.9 16.6 1.0
CE1 A:PHE238 4.9 14.6 1.0

Chlorine binding site 3 out of 4 in 5nab

Go back to Chlorine Binding Sites List in 5nab
Chlorine binding site 3 out of 4 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Methyl-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-Chloro-6-Methyl-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:18.6
occ:1.00
 N B:GLY323 3.0 12.6 1.0
O B:HOH834 3.1 15.9 1.0
O B:HOH859 3.2 15.4 1.0
CA B:PRO318 3.3 14.1 1.0
C10 B:FAD501 3.3 12.6 1.0
N10 B:FAD501 3.3 11.4 1.0
N B:GLN322 3.4 12.1 1.0
N1 B:FAD501 3.4 12.8 1.0
C1' B:FAD501 3.6 10.1 1.0
CA B:GLY323 3.7 11.5 1.0
CA B:GLY321 3.8 13.4 1.0
O B:PRO318 3.8 18.6 1.0
N B:GLY321 3.9 14.6 1.0
C B:PRO318 3.9 17.9 1.0
CB B:PRO318 3.9 14.9 1.0
C9A B:FAD501 3.9 11.8 1.0
C B:GLY321 4.0 16.0 1.0
C4X B:FAD501 4.0 14.6 1.0
C B:GLN322 4.1 14.3 1.0
C2 B:FAD501 4.1 14.0 1.0
O B:VAL317 4.1 14.9 1.0
CA B:GLN322 4.3 13.7 1.0
N B:PRO318 4.4 15.0 1.0
C5X B:FAD501 4.4 13.9 1.0
N5 B:FAD501 4.5 15.1 1.0
C9 B:FAD501 4.6 13.4 1.0
CG B:MET316 4.6 16.8 1.0
N3 B:FAD501 4.6 12.7 1.0
C4 B:FAD501 4.7 14.2 1.0
C B:VAL317 4.7 15.9 1.0
O2 B:FAD501 4.7 13.8 1.0
SD B:MET316 4.8 19.5 1.0
C B:GLY323 4.9 15.2 1.0
N B:PHE319 4.9 14.2 1.0
C B:HIS320 5.0 15.5 1.0

Chlorine binding site 4 out of 4 in 5nab

Go back to Chlorine Binding Sites List in 5nab
Chlorine binding site 4 out of 4 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Methyl-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-Chloro-6-Methyl-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:18.2
occ:1.00
 CL B:8RK503 0.0 18.2 1.0
C10 B:8RK503 1.7 15.9 1.0
C9 B:8RK503 2.7 15.9 1.0
C1 B:8RK503 2.7 15.7 1.0
C B:8RK503 3.0 18.0 1.0
O B:PRO318 3.4 18.6 1.0
CE2 B:PHE238 3.4 22.8 1.0
CZ B:PHE238 3.5 18.1 1.0
CA B:PHE319 3.8 13.4 1.0
C8 B:8RK503 4.0 17.9 1.0
C2 B:8RK503 4.0 15.4 1.0
C B:PRO318 4.0 17.9 1.0
CG2 B:ILE224 4.1 16.8 1.0
CD1 B:ILE224 4.1 20.8 1.0
CD1 B:PHE319 4.2 17.7 1.0
CE B:MET373 4.2 17.7 1.0
N B:PHE319 4.3 14.2 1.0
C B:PHE319 4.4 16.5 1.0
O B:PHE319 4.4 16.7 1.0
C3 B:8RK503 4.5 16.6 1.0
CD2 B:PHE238 4.5 20.4 1.0
CE1 B:PHE238 4.7 18.3 1.0
CB B:PHE319 4.7 14.3 1.0
CB B:PRO318 4.8 14.9 1.0
CB B:ILE224 4.8 16.9 1.0
SD B:MET373 4.8 19.7 1.0
CG B:PRO318 4.9 19.7 1.0
CG B:PHE319 5.0 15.6 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 13:20:19 2024

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