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Chlorine in PDB 6foy: The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9

Enzymatic activity of The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9

All present enzymatic activity of The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9:
1.14.13.9;

Protein crystallography data

The structure of The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9, PDB code: 6foy was solved by C.W.Levy, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 67.78 / 1.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.800, 52.977, 135.765, 90.00, 103.83, 90.00
R / Rfree (%) 16.4 / 21.4

Other elements in 6foy:

The structure of The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9 also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9 (pdb code 6foy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9, PDB code: 6foy:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6foy

Go back to Chlorine Binding Sites List in 6foy
Chlorine binding site 1 out of 4 in the The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:26.8
occ:1.00
CL1 A:E0T502 0.0 26.8 1.0
C12 A:E0T502 1.7 24.5 1.0
C14 A:E0T502 2.6 24.5 1.0
C11 A:E0T502 2.6 23.5 1.0
HZ A:PHE237 2.8 17.8 1.0
CL2 A:E0T502 2.9 27.3 1.0
HB2 A:PRO317 3.0 14.4 1.0
HD13 A:ILE223 3.1 24.3 1.0
HG2 A:PRO317 3.2 16.2 1.0
HE2 A:PHE237 3.2 15.5 1.0
CZ A:PHE237 3.2 14.8 1.0
HD1 A:PHE318 3.2 22.1 1.0
HA A:PHE318 3.3 15.4 1.0
O A:PRO317 3.3 14.1 1.0
CE2 A:PHE237 3.4 12.9 1.0
HD11 A:ILE223 3.6 24.3 1.0
C A:PRO317 3.7 12.0 1.0
CB A:PRO317 3.8 12.0 1.0
CD1 A:ILE223 3.8 20.2 1.0
CG A:PRO317 3.9 13.5 1.0
C08 A:E0T502 3.9 22.0 1.0
C10 A:E0T502 3.9 22.0 1.0
CD1 A:PHE318 4.0 18.4 1.0
CA A:PHE318 4.2 12.8 1.0
CE1 A:PHE237 4.2 14.1 1.0
HE1 A:PHE318 4.2 24.0 1.0
N A:PHE318 4.2 12.5 1.0
HG3 A:PRO317 4.3 16.2 1.0
H6 A:FAD501 4.3 13.4 1.0
HD12 A:ILE223 4.3 24.3 1.0
CA A:PRO317 4.4 10.5 1.0
HG21 A:ILE223 4.4 19.4 1.0
C09 A:E0T502 4.4 22.3 1.0
CE1 A:PHE318 4.5 20.0 1.0
HE1 A:PHE237 4.5 17.0 1.0
CD2 A:PHE237 4.5 14.0 1.0
HB3 A:PRO317 4.5 14.4 1.0
HE2 A:MET221 4.6 43.2 1.0
HM73 A:FAD501 4.6 17.7 1.0
HG12 A:ILE223 4.6 21.7 1.0
C6 A:FAD501 4.7 11.2 1.0
CG1 A:ILE223 4.8 18.1 1.0
CG A:PHE318 4.9 15.6 1.0
H A:PHE318 4.9 15.0 1.0
H A:GLY320 5.0 11.9 1.0
HD2 A:PHE237 5.0 16.8 1.0

Chlorine binding site 2 out of 4 in 6foy

Go back to Chlorine Binding Sites List in 6foy
Chlorine binding site 2 out of 4 in the The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:27.3
occ:1.00
CL2 A:E0T502 0.0 27.3 1.0
C14 A:E0T502 1.7 24.5 1.0
C12 A:E0T502 2.6 24.5 1.0
C08 A:E0T502 2.7 22.0 1.0
HE1 A:MET372 2.8 50.1 1.0
HA A:PHE318 2.9 15.4 1.0
CL1 A:E0T502 2.9 26.8 1.0
HG21 A:ILE223 3.0 19.4 1.0
C06 A:E0T502 3.1 25.6 1.0
C07 A:E0T502 3.1 24.0 1.0
HE1 A:MET221 3.1 43.2 1.0
HD1 A:PHE318 3.2 22.1 1.0
HD13 A:ILE223 3.4 24.3 1.0
HE2 A:MET221 3.4 43.2 1.0
CE A:MET372 3.7 41.7 1.0
HE3 A:MET372 3.7 50.1 1.0
CE A:MET221 3.7 36.0 1.0
CA A:PHE318 3.8 12.8 1.0
O A:PHE318 3.9 15.6 1.0
CG2 A:ILE223 3.9 16.2 1.0
C11 A:E0T502 3.9 23.5 1.0
C09 A:E0T502 4.0 22.3 1.0
HE2 A:MET372 4.1 50.1 1.0
CD1 A:PHE318 4.1 18.4 1.0
HG23 A:ILE223 4.1 19.4 1.0
HB3 A:PHE318 4.2 17.0 1.0
C A:PHE318 4.2 13.2 1.0
HG22 A:ILE223 4.3 19.4 1.0
HE3 A:MET221 4.3 43.2 1.0
CD1 A:ILE223 4.3 20.2 1.0
HE2 A:PHE237 4.4 15.5 1.0
O16 A:E0T502 4.4 24.3 1.0
C05 A:E0T502 4.5 26.6 1.0
CB A:PHE318 4.5 14.2 1.0
O A:PRO317 4.5 14.1 1.0
C10 A:E0T502 4.5 22.0 1.0
HD12 A:ILE223 4.7 24.3 1.0
CG A:PHE318 4.8 15.6 1.0
HD11 A:ILE223 4.8 24.3 1.0
N A:PHE318 4.8 12.5 1.0
CE2 A:PHE237 4.8 12.9 1.0
HD13 A:ILE214 4.9 38.1 1.0
C A:PRO317 5.0 12.0 1.0
CB A:ILE223 5.0 14.9 1.0
HE1 A:PHE318 5.0 24.0 1.0
HG12 A:ILE223 5.0 21.7 1.0

Chlorine binding site 3 out of 4 in 6foy

Go back to Chlorine Binding Sites List in 6foy
Chlorine binding site 3 out of 4 in the The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:19.5
occ:1.00
CL1 B:E0T502 0.0 19.5 1.0
C12 B:E0T502 1.7 17.0 1.0
C11 B:E0T502 2.7 17.6 1.0
C14 B:E0T502 2.7 18.6 1.0
HZ B:PHE237 2.8 24.3 1.0
HB2 B:PRO317 3.0 18.1 1.0
HD13 B:ILE223 3.0 31.3 1.0
CL2 B:E0T502 3.0 21.7 1.0
HG2 B:PRO317 3.2 18.2 1.0
CZ B:PHE237 3.3 20.3 1.0
HD1 B:PHE318 3.3 22.5 1.0
HE2 B:PHE237 3.3 23.6 1.0
HA B:PHE318 3.3 17.3 1.0
O B:PRO317 3.4 13.4 1.0
CE2 B:PHE237 3.5 19.7 1.0
HD11 B:ILE223 3.6 31.3 1.0
C B:PRO317 3.7 12.8 1.0
CB B:PRO317 3.7 15.1 1.0
CD1 B:ILE223 3.7 26.1 1.0
CG B:PRO317 3.8 15.2 1.0
C10 B:E0T502 4.0 16.7 1.0
C08 B:E0T502 4.0 17.4 1.0
CD1 B:PHE318 4.0 18.7 1.0
CA B:PHE318 4.1 14.4 1.0
N B:PHE318 4.2 12.1 1.0
HG3 B:PRO317 4.2 18.2 1.0
CE1 B:PHE237 4.3 19.2 1.0
HE1 B:PHE318 4.3 23.8 1.0
HD12 B:ILE223 4.3 31.3 1.0
CA B:PRO317 4.4 13.0 1.0
HG21 B:ILE223 4.4 26.5 1.0
C09 B:E0T502 4.5 15.5 1.0
HB3 B:PRO317 4.5 18.1 1.0
H6 B:FAD501 4.5 16.5 1.0
HG12 B:ILE223 4.5 27.2 1.0
HE1 B:PHE237 4.5 23.0 1.0
CE1 B:PHE318 4.5 19.8 1.0
CD2 B:PHE237 4.6 19.6 1.0
CG1 B:ILE223 4.8 22.7 1.0
HM73 B:FAD501 4.8 23.8 1.0
H B:PHE318 4.9 14.5 1.0
C6 B:FAD501 4.9 13.8 1.0
H B:GLY320 4.9 13.9 1.0
CG B:PHE318 5.0 17.1 1.0
C B:PHE318 5.0 14.4 1.0

Chlorine binding site 4 out of 4 in 6foy

Go back to Chlorine Binding Sites List in 6foy
Chlorine binding site 4 out of 4 in the The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 9 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:21.7
occ:1.00
CL2 B:E0T502 0.0 21.7 1.0
C14 B:E0T502 1.7 18.6 1.0
C12 B:E0T502 2.7 17.0 1.0
HE1 B:MET372 2.7 35.8 1.0
C08 B:E0T502 2.8 17.4 1.0
HG21 B:ILE223 2.9 26.5 1.0
HA B:PHE318 3.0 17.3 1.0
CL1 B:E0T502 3.0 19.5 1.0
C06 B:E0T502 3.1 22.9 1.0
C07 B:E0T502 3.2 19.4 1.0
HD13 B:ILE223 3.2 31.3 1.0
HD1 B:PHE318 3.3 22.5 1.0
CE B:MET372 3.6 29.8 1.0
HE3 B:MET372 3.6 35.8 1.0
CG2 B:ILE223 3.8 22.1 1.0
O B:PHE318 3.8 18.3 1.0
CA B:PHE318 3.9 14.4 1.0
HE2 B:MET372 4.0 35.8 1.0
C11 B:E0T502 4.0 17.6 1.0
HG23 B:ILE223 4.0 26.5 1.0
C09 B:E0T502 4.0 15.5 1.0
C B:PHE318 4.1 14.4 1.0
HG22 B:ILE223 4.2 26.5 1.0
CD1 B:ILE223 4.2 26.1 1.0
HB3 B:PHE318 4.2 19.5 1.0
CD1 B:PHE318 4.2 18.7 1.0
HE2 B:PHE237 4.4 23.6 1.0
O16 B:E0T502 4.5 18.3 1.0
HD12 B:ILE223 4.5 31.3 1.0
CB B:PHE318 4.5 16.3 1.0
C10 B:E0T502 4.5 16.7 1.0
C05 B:E0T502 4.5 21.9 1.0
O B:PRO317 4.5 13.4 1.0
HD11 B:ILE223 4.7 31.3 1.0
CB B:ILE223 4.8 20.7 1.0
SD B:MET221 4.8 32.2 1.0
HG12 B:ILE223 4.8 27.2 1.0
CG1 B:ILE223 4.9 22.7 1.0
CE2 B:PHE237 4.9 19.7 1.0
N B:PHE318 4.9 12.1 1.0
HB B:ILE223 4.9 24.8 1.0
CG B:PHE318 4.9 17.1 1.0
SD B:MET372 4.9 32.9 1.0
HE1 B:MET221 5.0 38.8 1.0
HD22 B:ASN368 5.0 24.2 1.0

Reference:

S.Zhang, M.Sakuma, G.S.Deora, C.W.Levy, A.Klausing, C.Breda, K.Read, C.D.Edlin, B.P.Ross, M.W.Muelas, P.J.Day, S.O'hagan, D.B.Kell, R.Schwarcz, D.Leys, D.J.Heyes, F.Giorgini, N.S.Scrutton. Neuroprotective Brain-Permeable Inhibitors of Kynurenine 3-Monooxygenase To Be Published.
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