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:
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.
Page generated: Sat Jul 27 23:24:41 2024
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