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

Resolution Low / High (Å) 44.24 / 1.82
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.550, 52.720, 136.760, 90.00, 103.99, 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-6-(Cyclobutylmethoxy)-2-Oxo-2,3-Dihydro-1,3- Benzoxazol-3-Yl]Propanoic Acid (pdb code 5mzk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-[5-Chloro-6-(Cyclobutylmethoxy)-2-Oxo-2,3-Dihydro-1,3- Benzoxazol-3-Yl]Propanoic Acid, PDB code: 5mzk:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5mzk

Go back to Chlorine Binding Sites List in 5mzk
Chlorine binding site 1 out of 5 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-[5-Chloro-6-(Cyclobutylmethoxy)-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-(Cyclobutylmethoxy)-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:30.3
occ:1.00
 O A:HOH762 3.0 22.4 1.0
N A:GLY323 3.0 23.6 1.0
O A:HOH735 3.2 27.9 1.0
C10 A:FAD501 3.2 26.1 1.0
CA A:PRO318 3.3 23.5 1.0
N A:GLN322 3.3 23.3 1.0
N10 A:FAD501 3.4 24.0 1.0
N1 A:FAD501 3.4 22.2 1.0
C1' A:FAD501 3.6 25.7 1.0
CA A:GLY323 3.7 23.2 1.0
CB A:PRO318 3.7 25.1 1.0
CA A:GLY321 3.7 22.5 1.0
C4X A:FAD501 3.8 26.1 1.0
C A:GLY321 3.8 26.0 1.0
O A:PRO318 3.8 27.5 1.0
C A:PRO318 3.9 27.8 1.0
N A:GLY321 3.9 22.8 1.0
C9A A:FAD501 4.0 25.8 1.0
C2 A:FAD501 4.0 26.2 1.0
O A:VAL317 4.0 25.6 1.0
C A:GLN322 4.0 26.1 1.0
CA A:GLN322 4.2 23.6 1.0
N A:PRO318 4.3 23.5 1.0
N5 A:FAD501 4.4 26.4 1.0
C5X A:FAD501 4.4 27.0 1.0
C4 A:FAD501 4.5 25.5 1.0
N3 A:FAD501 4.5 23.5 1.0
C A:VAL317 4.6 26.3 1.0
O2 A:FAD501 4.6 27.7 1.0
CG A:MET316 4.7 24.1 1.0
C9 A:FAD501 4.7 23.9 1.0
C A:GLY323 4.9 25.2 1.0
N A:PHE319 4.9 23.2 1.0
O A:GLY321 4.9 25.4 1.0
SD A:MET316 4.9 28.4 1.0
N A:MET324 5.0 23.2 1.0
C A:HIS320 5.0 25.1 1.0

Chlorine binding site 2 out of 5 in 5mzk

Go back to Chlorine Binding Sites List in 5mzk
Chlorine binding site 2 out of 5 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-[5-Chloro-6-(Cyclobutylmethoxy)-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-(Cyclobutylmethoxy)-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:39.2
occ:1.00
 CL A:OK1503 0.0 39.2 1.0
C5 A:OK1503 1.7 35.5 1.0
C4 A:OK1503 2.7 31.5 1.0
C6 A:OK1503 2.7 37.6 1.0
O2 A:OK1503 2.9 42.2 1.0
O A:PRO318 3.3 27.5 1.0
CD1 A:ILE224 3.6 45.1 1.0
CE2 A:PHE238 3.7 27.6 1.0
CZ A:PHE238 3.9 25.2 1.0
C3 A:OK1503 4.0 28.1 1.0
CA A:PHE319 4.0 23.4 1.0
C A:PRO318 4.0 27.8 1.0
C12 A:OK1503 4.0 31.2 1.0
C7 A:OK1503 4.1 45.7 1.0
CD1 A:PHE319 4.2 28.7 1.0
N A:PHE319 4.4 23.2 1.0
CE A:MET373 4.4 42.2 1.0
C13 A:OK1503 4.5 28.1 1.0
SD A:MET373 4.5 45.3 1.0
CG1 A:ILE224 4.5 28.6 1.0
C A:PHE319 4.6 27.3 1.0
C11 A:OK1503 4.6 45.5 1.0
O A:PHE319 4.7 26.1 1.0
CE A:MET222 4.8 29.9 1.0
CD2 A:PHE238 4.8 24.9 1.0
CB A:PRO318 4.8 25.1 1.0
C8 A:OK1503 4.8 47.5 1.0
CG2 A:ILE224 4.8 28.6 1.0
CB A:ILE224 4.8 26.6 1.0
CB A:PHE319 4.9 25.0 1.0
CG A:PRO318 4.9 29.4 1.0
CE1 A:PHE319 5.0 28.5 1.0

Chlorine binding site 3 out of 5 in 5mzk

Go back to Chlorine Binding Sites List in 5mzk
Chlorine binding site 3 out of 5 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-[5-Chloro-6-(Cyclobutylmethoxy)-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-(Cyclobutylmethoxy)-2-Oxo-2,3-Dihydro-1,3- Benzoxazol-3-Yl]Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:65.9
occ:1.00
 CL A:OK1504 0.0 65.9 1.0
C5 A:OK1504 1.7 64.1 1.0
C4 A:OK1504 2.7 63.4 1.0
C6 A:OK1504 2.7 63.5 1.0
O2 A:OK1504 2.9 62.7 1.0
O A:LEU427 3.5 40.9 1.0
CB A:ALA431 3.6 46.0 1.0
N A:ALA431 3.7 43.2 1.0
CA A:ALA431 3.8 45.4 1.0
CD2 A:PHE430 3.8 36.2 1.0
C3 A:OK1504 4.0 64.8 1.0
C12 A:OK1504 4.0 63.1 1.0
CD2 A:LEU427 4.2 48.8 1.0
C7 A:OK1504 4.3 64.5 1.0
CB A:PHE430 4.3 34.5 1.0
C A:LEU427 4.4 40.7 1.0
C11 A:OK1504 4.4 64.5 1.0
C A:PHE430 4.4 42.2 1.0
C13 A:OK1504 4.5 64.1 1.0
CG A:PHE430 4.5 35.5 1.0
CG A:GLU449 4.6 57.2 1.0
CA A:LEU427 4.6 39.3 1.0
CG2 A:VAL446 4.6 52.4 1.0
O A:HOH630 4.7 52.6 1.0
CG1 A:VAL446 4.7 51.0 1.0
CE2 A:PHE430 4.7 39.6 1.0
C8 A:OK1504 4.8 64.8 1.0
CA A:VAL446 4.9 49.3 1.0
CB A:GLU449 4.9 47.4 1.0
CB A:VAL446 4.9 52.4 1.0
CA A:PHE430 5.0 33.9 1.0

Chlorine binding site 4 out of 5 in 5mzk

Go back to Chlorine Binding Sites List in 5mzk
Chlorine binding site 4 out of 5 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-[5-Chloro-6-(Cyclobutylmethoxy)-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-(Cyclobutylmethoxy)-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:30.7
occ:1.00
 O B:HOH623 2.9 31.2 1.0
O B:HOH843 3.0 24.8 1.0
N B:GLY323 3.1 19.9 1.0
O B:HOH808 3.1 20.4 1.0
CA B:PRO318 3.3 20.2 1.0
C10 B:FAD501 3.4 20.1 1.0
N10 B:FAD501 3.4 21.7 1.0
N1 B:FAD501 3.4 19.1 1.0
N B:GLN322 3.6 18.8 1.0
CA B:GLY323 3.6 19.2 1.0
C1' B:FAD501 3.6 23.1 1.0
CB B:PRO318 3.9 21.9 1.0
O B:PRO318 3.9 24.5 1.0
C B:PRO318 3.9 25.1 1.0
O B:VAL317 4.0 23.4 1.0
CA B:GLY321 4.1 17.3 1.0
C B:GLN322 4.1 21.7 1.0
C2 B:FAD501 4.2 20.1 1.0
C4X B:FAD501 4.2 23.3 1.0
N B:GLY321 4.2 18.1 1.0
C9A B:FAD501 4.2 27.0 1.0
C B:GLY321 4.2 21.0 1.0
N B:PRO318 4.4 20.4 1.0
CA B:GLN322 4.4 18.6 1.0
C B:VAL317 4.6 22.9 1.0
CG B:MET316 4.6 25.5 1.0
N3 B:FAD501 4.7 19.0 1.0
O2 B:FAD501 4.8 19.9 1.0
C5X B:FAD501 4.8 28.2 1.0
N5 B:FAD501 4.8 23.8 1.0
C4 B:FAD501 4.8 21.2 1.0
C9 B:FAD501 4.8 29.0 1.0
C B:GLY323 4.8 19.2 1.0
SD B:MET316 4.9 29.5 1.0
N B:MET324 4.9 16.4 1.0
N B:PHE319 5.0 22.1 1.0

Chlorine binding site 5 out of 5 in 5mzk

Go back to Chlorine Binding Sites List in 5mzk
Chlorine binding site 5 out of 5 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-[5-Chloro-6-(Cyclobutylmethoxy)-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-Chloro-6-(Cyclobutylmethoxy)-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:28.8
occ:1.00
 CL B:OK1503 0.0 28.8 1.0
C5 B:OK1503 1.7 25.9 1.0
C4 B:OK1503 2.7 21.2 1.0
C6 B:OK1503 2.7 28.2 1.0
O2 B:OK1503 2.9 30.4 1.0
CE2 B:PHE238 3.5 28.6 1.0
CZ B:PHE238 3.5 26.2 1.0
O B:PRO318 3.6 24.5 1.0
CA B:PHE319 3.7 22.1 1.0
CE B:MET373 3.9 25.7 1.0
C3 B:OK1503 4.0 24.3 1.0
CD1 B:PHE319 4.0 28.3 1.0
CD1 B:ILE224 4.0 32.4 1.0
C12 B:OK1503 4.0 27.4 1.0
C B:PRO318 4.0 25.1 1.0
N B:PHE319 4.2 22.1 1.0
O B:PHE319 4.2 26.6 1.0
C7 B:OK1503 4.3 32.5 1.0
C B:PHE319 4.3 26.5 1.0
CG2 B:ILE224 4.4 24.9 1.0
C13 B:OK1503 4.5 26.6 1.0
SD B:MET373 4.5 27.7 1.0
CD2 B:PHE238 4.5 26.3 1.0
CB B:PHE319 4.6 23.9 1.0
C11 B:OK1503 4.6 31.2 1.0
CE1 B:PHE238 4.7 26.9 1.0
C9 B:OK1503 4.7 29.8 1.0
CG B:PHE319 4.8 24.8 1.0
C8 B:OK1503 4.8 31.1 1.0
CE1 B:PHE319 4.9 29.0 1.0
CG B:PRO318 4.9 25.7 1.0
CB B:ILE224 4.9 24.3 1.0
CB B:PRO318 5.0 21.9 1.0

Reference:

A.L.Walker, N.Ancellin, B.Beaufils, M.Bergeal, M.Binnie, A.Bouillot, D.Clapham, A.Denis, C.P.Haslam, D.S.Holmes, J.P.Hutchinson, J.Liddle, A.Mcbride, O.Mirguet, C.G.Mowat, P.Rowland, N.Tiberghien, L.Trottet, I.Uings, S.P.Webster, X.Zheng, D.J.Mole. Development of A Series of Kynurenine 3-Monooxygenase Inhibitors Leading to A Clinical Candidate For the Treatment of Acute Pancreatitis. J. Med. Chem. V. 60 3383 2017.
ISSN: ISSN 1520-4804
PubMed: 28398044
DOI: 10.1021/ACS.JMEDCHEM.7B00055
Page generated: Fri Jul 26 13:05:31 2024

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