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

Resolution Low / High (Å) 34.20 / 1.71
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.580, 52.970, 136.140, 90.00, 103.87, 90.00
R / Rfree (%) 17.4 / 19.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Cyclopropoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3- Yl)Propanoic Acid (pdb code 5mzi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Cyclopropoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3- Yl)Propanoic Acid, PDB code: 5mzi:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 5mzi

Go back to Chlorine Binding Sites List in 5mzi
Chlorine binding site 1 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Cyclopropoxy-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-Cyclopropoxy-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:22.8
occ:1.00
 O A:HOH728 3.0 17.9 1.0
N A:GLY323 3.1 17.8 1.0
O A:HOH771 3.2 21.1 1.0
C10 A:FAD501 3.2 17.8 1.0
CA A:PRO318 3.3 18.0 1.0
N A:GLN322 3.3 16.6 1.0
N10 A:FAD501 3.3 15.5 1.0
N1 A:FAD501 3.4 17.8 1.0
C1' A:FAD501 3.6 13.3 1.0
CA A:GLY323 3.7 18.0 1.0
O A:PRO318 3.8 21.1 1.0
CA A:GLY321 3.8 16.8 1.0
CB A:PRO318 3.8 20.1 1.0
C A:PRO318 3.8 21.9 1.0
C4X A:FAD501 3.9 18.5 1.0
N A:GLY321 3.9 16.0 1.0
C A:GLY321 3.9 18.6 1.0
C9A A:FAD501 3.9 17.8 1.0
O A:VAL317 4.0 19.0 1.0
C A:GLN322 4.1 19.3 1.0
C2 A:FAD501 4.1 18.3 1.0
CA A:GLN322 4.2 16.0 1.0
N A:PRO318 4.3 18.4 1.0
N5 A:FAD501 4.4 20.7 1.0
C5X A:FAD501 4.4 21.6 1.0
C A:VAL317 4.5 20.9 1.0
C4 A:FAD501 4.6 17.7 1.0
CG A:MET316 4.6 19.3 1.0
N3 A:FAD501 4.6 15.8 1.0
C9 A:FAD501 4.6 18.6 1.0
O2 A:FAD501 4.7 18.2 1.0
SD A:MET316 4.8 23.3 1.0
N A:PHE319 4.9 19.8 1.0
C A:GLY323 5.0 19.3 1.0
C A:HIS320 5.0 19.5 1.0

Chlorine binding site 2 out of 7 in 5mzi

Go back to Chlorine Binding Sites List in 5mzi
Chlorine binding site 2 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Cyclopropoxy-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-Cyclopropoxy-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:25.6
occ:1.00
 CL A:FYK503 0.0 25.6 1.0
C5 A:FYK503 1.7 23.6 1.0
C4 A:FYK503 2.7 21.8 1.0
C6 A:FYK503 2.7 24.5 1.0
O2 A:FYK503 2.9 25.5 1.0
CE2 A:PHE238 3.4 22.2 1.0
O A:PRO318 3.6 21.1 1.0
CZ A:PHE238 3.7 19.1 1.0
CA A:PHE319 3.9 19.2 1.0
C3 A:FYK503 4.0 20.0 1.0
CD1 A:ILE224 4.0 27.5 1.0
C10 A:FYK503 4.0 21.7 1.0
CE A:MET373 4.0 25.9 1.0
CD1 A:PHE319 4.1 23.9 1.0
C A:PRO318 4.1 21.9 1.0
CG2 A:ILE224 4.2 23.7 1.0
C7 A:FYK503 4.3 28.0 1.0
N A:PHE319 4.3 19.8 1.0
CD2 A:PHE238 4.4 20.8 1.0
C A:PHE319 4.5 22.4 1.0
C11 A:FYK503 4.5 20.2 1.0
O A:PHE319 4.5 22.4 1.0
SD A:MET373 4.6 29.3 1.0
C9 A:FYK503 4.7 26.7 1.0
CB A:ILE224 4.8 22.0 1.0
CE1 A:PHE238 4.8 20.7 1.0
CB A:PHE319 4.8 19.4 1.0
C8 A:FYK503 4.8 28.9 1.0
CE A:MET222 4.9 24.2 1.0
CG1 A:ILE224 4.9 23.2 1.0
CE1 A:PHE319 4.9 23.7 1.0
CB A:PRO318 4.9 20.1 1.0
CG A:PHE319 5.0 21.2 1.0
CG A:PRO318 5.0 23.7 1.0

Chlorine binding site 3 out of 7 in 5mzi

Go back to Chlorine Binding Sites List in 5mzi
Chlorine binding site 3 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Cyclopropoxy-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-Cyclopropoxy-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:37.3
occ:1.00
 CL A:FYK504 0.0 37.3 1.0
C5 A:FYK504 1.7 35.2 1.0
C4 A:FYK504 2.7 35.9 1.0
C6 A:FYK504 2.7 33.8 1.0
O2 A:FYK504 2.9 29.3 1.0
OD1 A:ASP112 2.9 43.8 1.0
CB A:PRO42 3.6 18.6 1.0
CG A:PRO42 3.7 23.2 1.0
CA A:ASP112 3.8 18.5 1.0
CG A:ASP112 3.8 40.3 1.0
CB A:ASP112 4.0 21.2 1.0
C3 A:FYK504 4.0 38.7 1.0
C10 A:FYK504 4.0 35.2 1.0
CB A:ASN115 4.1 19.0 1.0
C7 A:FYK504 4.3 24.9 1.0
O A:ASP112 4.4 20.9 1.0
C11 A:FYK504 4.5 38.0 1.0
CG A:ASN115 4.6 32.4 1.0
OD1 A:ASN115 4.6 28.3 1.0
O A:HOH939 4.6 48.3 1.0
C A:ASP112 4.6 22.6 1.0
O A:HOH693 4.7 35.0 1.0
NE A:ARG111 4.7 37.1 1.0
N A:ASP112 4.7 16.1 1.0
CD A:ARG111 4.8 38.3 1.0
NH2 A:ARG39 4.8 56.9 1.0
CD A:PRO42 4.9 18.9 1.0
OD2 A:ASP112 5.0 49.1 1.0

Chlorine binding site 4 out of 7 in 5mzi

Go back to Chlorine Binding Sites List in 5mzi
Chlorine binding site 4 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Cyclopropoxy-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-Cyclopropoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3- Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:50.6
occ:1.00
 CL A:FYK505 0.0 50.6 1.0
C5 A:FYK505 1.7 47.1 1.0
C4 A:FYK505 2.7 44.6 1.0
C6 A:FYK505 2.7 44.6 1.0
O2 A:FYK505 2.9 42.8 1.0
O A:LEU427 3.1 30.9 1.0
CB A:ALA431 3.4 34.5 1.0
N A:ALA431 3.5 32.6 1.0
CA A:ALA431 3.7 33.9 1.0
C A:LEU427 3.9 31.4 1.0
C3 A:FYK505 4.0 45.5 1.0
C10 A:FYK505 4.0 43.9 1.0
CD2 A:PHE430 4.0 31.6 1.0
CA A:LEU427 4.1 28.0 1.0
CB A:PHE430 4.2 28.6 1.0
CG1 A:VAL446 4.2 36.1 1.0
C7 A:FYK505 4.3 44.1 1.0
CB A:LEU427 4.3 28.6 1.0
C A:PHE430 4.4 34.6 1.0
CG2 A:VAL446 4.4 37.0 1.0
C11 A:FYK505 4.5 44.1 1.0
CD2 A:LEU427 4.5 37.4 1.0
CG A:PHE430 4.6 29.5 1.0
CG A:GLU449 4.6 47.2 1.0
CB A:VAL446 4.7 36.7 1.0
CA A:VAL446 4.7 32.7 1.0
CA A:PHE430 4.8 27.8 1.0
CB A:GLU449 4.9 35.1 1.0
O A:HOH718 5.0 38.6 1.0
C8 A:FYK505 5.0 43.2 1.0

Chlorine binding site 5 out of 7 in 5mzi

Go back to Chlorine Binding Sites List in 5mzi
Chlorine binding site 5 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Cyclopropoxy-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-Cyclopropoxy-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:25.2
occ:1.00
 O B:HOH789 3.0 19.4 1.0
N B:GLY323 3.1 18.0 1.0
O B:HOH818 3.1 20.4 1.0
CA B:PRO318 3.3 18.6 1.0
C10 B:FAD501 3.3 16.1 1.0
N10 B:FAD501 3.3 15.5 1.0
N B:GLN322 3.4 19.0 1.0
N1 B:FAD501 3.5 16.7 1.0
C1' B:FAD501 3.6 19.0 1.0
O B:PRO318 3.7 21.6 1.0
CA B:GLY323 3.7 17.5 1.0
CB B:PRO318 3.8 20.4 1.0
C B:PRO318 3.8 22.4 1.0
CA B:GLY321 3.8 18.7 1.0
C4X B:FAD501 3.9 18.4 1.0
C9A B:FAD501 3.9 19.0 1.0
N B:GLY321 3.9 19.7 1.0
C B:GLY321 4.0 20.7 1.0
O B:VAL317 4.0 19.6 1.0
C B:GLN322 4.1 20.4 1.0
C2 B:FAD501 4.2 18.6 1.0
CA B:GLN322 4.3 18.9 1.0
N B:PRO318 4.3 19.5 1.0
C5X B:FAD501 4.4 22.5 1.0
N5 B:FAD501 4.5 20.1 1.0
C B:VAL317 4.5 21.1 1.0
CG B:MET316 4.6 21.7 1.0
C9 B:FAD501 4.6 21.5 1.0
C4 B:FAD501 4.6 19.2 1.0
N3 B:FAD501 4.7 16.4 1.0
O2 B:FAD501 4.7 19.0 1.0
SD B:MET316 4.8 25.2 1.0
N B:PHE319 4.9 20.5 1.0
C B:GLY323 5.0 17.9 1.0

Chlorine binding site 6 out of 7 in 5mzi

Go back to Chlorine Binding Sites List in 5mzi
Chlorine binding site 6 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Cyclopropoxy-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-Chloro-6-Cyclopropoxy-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:27.3
occ:1.00
 CL B:FYK503 0.0 27.3 1.0
C5 B:FYK503 1.7 25.7 1.0
C4 B:FYK503 2.7 22.9 1.0
C6 B:FYK503 2.7 24.0 1.0
O2 B:FYK503 2.9 28.4 1.0
CE2 B:PHE238 3.4 25.8 1.0
CZ B:PHE238 3.7 22.8 1.0
O B:PRO318 3.7 21.6 1.0
CA B:PHE319 3.8 19.3 1.0
CE B:MET373 3.9 23.0 1.0
C3 B:FYK503 4.0 21.1 1.0
C10 B:FYK503 4.0 21.0 1.0
CD1 B:ILE224 4.0 28.2 1.0
CG2 B:ILE224 4.0 24.2 1.0
C B:PRO318 4.2 22.4 1.0
CD1 B:PHE319 4.2 24.6 1.0
C7 B:FYK503 4.2 29.3 1.0
N B:PHE319 4.3 20.5 1.0
O B:PHE319 4.3 23.6 1.0
C B:PHE319 4.3 22.4 1.0
CD2 B:PHE238 4.3 24.3 1.0
C11 B:FYK503 4.5 21.6 1.0
SD B:MET373 4.6 26.4 1.0
C9 B:FYK503 4.6 28.1 1.0
CB B:ILE224 4.7 22.2 1.0
CB B:PHE319 4.7 19.9 1.0
C8 B:FYK503 4.8 28.6 1.0
CE1 B:PHE238 4.8 23.3 1.0
CE B:MET222 4.8 25.2 1.0
CG1 B:ILE224 4.8 23.6 1.0
CG B:PHE319 5.0 21.1 1.0

Chlorine binding site 7 out of 7 in 5mzi

Go back to Chlorine Binding Sites List in 5mzi
Chlorine binding site 7 out of 7 in the Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Cyclopropoxy-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 7 of Pseudomonas Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with 3-(5-Chloro-6-Cyclopropoxy-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-3- Yl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:33.6
occ:1.00
 CL B:FYK504 0.0 33.6 1.0
C5 B:FYK504 1.7 29.7 1.0
C4 B:FYK504 2.7 27.0 1.0
C6 B:FYK504 2.7 27.1 1.0
O2 B:FYK504 2.9 24.0 1.0
OD1 B:ASP112 2.9 40.3 1.0
CB B:PRO42 3.6 18.1 1.0
CG B:PRO42 3.7 23.1 1.0
CG B:ASP112 3.8 38.9 1.0
CA B:ASP112 3.8 19.9 1.0
CB B:ASP112 3.9 22.5 1.0
C3 B:FYK504 4.0 26.5 1.0
C10 B:FYK504 4.0 23.0 1.0
CB B:ASN115 4.1 19.0 1.0
C7 B:FYK504 4.3 23.8 1.0
O B:ASP112 4.4 20.6 1.0
O B:HOH931 4.5 33.7 1.0
C11 B:FYK504 4.5 26.9 1.0
CG B:ASN115 4.6 26.3 1.0
OD1 B:ASN115 4.6 22.5 1.0
C B:ASP112 4.6 22.0 1.0
NE B:ARG111 4.7 23.6 1.0
N B:ASP112 4.7 18.6 1.0
CD B:ARG111 4.8 24.1 1.0
O B:HOH657 4.8 38.5 1.0
CD B:PRO42 4.9 19.9 1.0
OD2 B:ASP112 4.9 49.4 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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