Chlorine in PDB 6fph: The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 1H
Enzymatic activity of The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 1H
All present enzymatic activity of The Crystal Structure of P.Fluorescens Kynurenine 3-Monooxygenase (Kmo) in Complex with Competitive Inhibitor No. 1H:
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. 1H, PDB code: 6fph
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)
|
29.35 /
2.00
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
70.351,
53.253,
135.844,
90.00,
103.81,
90.00
|
|
R / Rfree (%)
|
19.2 /
21.8
|
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. 1H
(pdb code 6fph). 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. 1H, PDB code: 6fph:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 6fph
Go back to
Chlorine Binding Sites List in 6fph
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. 1H
 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. 1H within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl502
b:26.1
occ:1.00
|
H
|
A:GLY322
|
2.2
|
23.2
|
1.0
|
|
HA
|
A:PRO317
|
2.5
|
28.4
|
1.0
|
|
H
|
A:GLN321
|
2.7
|
24.7
|
1.0
|
|
H1'2
|
A:FAD501
|
3.0
|
26.4
|
1.0
|
|
N
|
A:GLY322
|
3.0
|
19.3
|
1.0
|
|
HA2
|
A:GLY320
|
3.1
|
30.2
|
1.0
|
|
O
|
A:HOH695
|
3.1
|
22.4
|
1.0
|
|
O
|
A:HOH662
|
3.2
|
22.2
|
1.0
|
|
C10
|
A:FAD501
|
3.2
|
21.6
|
1.0
|
|
N10
|
A:FAD501
|
3.2
|
22.3
|
1.0
|
|
N
|
A:GLN321
|
3.3
|
20.5
|
1.0
|
|
HA3
|
A:GLY322
|
3.3
|
24.1
|
1.0
|
|
CA
|
A:PRO317
|
3.4
|
23.6
|
1.0
|
|
N1
|
A:FAD501
|
3.4
|
21.1
|
1.0
|
|
C1'
|
A:FAD501
|
3.5
|
21.9
|
1.0
|
|
H
|
A:GLY320
|
3.5
|
30.9
|
1.0
|
|
HB3
|
A:PRO317
|
3.6
|
28.4
|
1.0
|
|
H1'1
|
A:FAD501
|
3.6
|
26.4
|
1.0
|
|
CA
|
A:GLY322
|
3.7
|
20.1
|
1.0
|
|
CA
|
A:GLY320
|
3.7
|
25.1
|
1.0
|
|
CB
|
A:PRO317
|
3.8
|
23.6
|
1.0
|
|
C9A
|
A:FAD501
|
3.9
|
22.5
|
1.0
|
|
C4X
|
A:FAD501
|
3.9
|
22.7
|
1.0
|
|
N
|
A:GLY320
|
3.9
|
25.7
|
1.0
|
|
HB2
|
A:PRO317
|
3.9
|
28.4
|
1.0
|
|
O
|
A:PRO317
|
3.9
|
27.6
|
1.0
|
|
C
|
A:GLY320
|
3.9
|
23.2
|
1.0
|
|
C
|
A:PRO317
|
4.0
|
26.8
|
1.0
|
|
HG3
|
A:MET315
|
4.0
|
26.6
|
1.0
|
|
C
|
A:GLN321
|
4.1
|
19.9
|
1.0
|
|
C2
|
A:FAD501
|
4.1
|
21.7
|
1.0
|
|
O
|
A:VAL316
|
4.2
|
22.9
|
1.0
|
|
CA
|
A:GLN321
|
4.2
|
21.2
|
1.0
|
|
HA2
|
A:GLY322
|
4.3
|
24.1
|
1.0
|
|
H
|
A:MET323
|
4.4
|
24.3
|
0.4
|
|
C5X
|
A:FAD501
|
4.4
|
25.2
|
1.0
|
|
H
|
A:MET323
|
4.4
|
23.7
|
0.6
|
|
N5
|
A:FAD501
|
4.4
|
24.9
|
1.0
|
|
N
|
A:PRO317
|
4.4
|
23.3
|
1.0
|
|
H
|
A:HIS319
|
4.4
|
31.5
|
1.0
|
|
HG2
|
A:MET315
|
4.6
|
26.6
|
1.0
|
|
C9
|
A:FAD501
|
4.6
|
23.2
|
1.0
|
|
C4
|
A:FAD501
|
4.6
|
23.7
|
1.0
|
|
CG
|
A:MET315
|
4.6
|
22.1
|
1.0
|
|
N3
|
A:FAD501
|
4.6
|
21.3
|
1.0
|
|
HA3
|
A:GLY320
|
4.6
|
30.2
|
1.0
|
|
C
|
A:VAL316
|
4.7
|
23.7
|
1.0
|
|
SD
|
A:MET315
|
4.8
|
23.3
|
1.0
|
|
O2
|
A:FAD501
|
4.8
|
20.7
|
1.0
|
|
HB2
|
A:GLN321
|
4.8
|
26.6
|
1.0
|
|
C2'
|
A:FAD501
|
4.9
|
22.0
|
1.0
|
|
C
|
A:GLY322
|
4.9
|
19.6
|
1.0
|
|
HA
|
A:GLN321
|
4.9
|
25.5
|
1.0
|
|
C
|
A:HIS319
|
4.9
|
27.8
|
1.0
|
|
N
|
A:MET323
|
4.9
|
20.2
|
0.4
|
|
N
|
A:MET323
|
5.0
|
19.7
|
0.6
|
|
O
|
A:GLY320
|
5.0
|
22.5
|
1.0
|
|
H9
|
A:FAD501
|
5.0
|
28.0
|
1.0
|
|
Chlorine binding site 2 out
of 4 in 6fph
Go back to
Chlorine Binding Sites List in 6fph
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. 1H
 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. 1H within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl503
b:43.4
occ:1.00
|
CL
|
A:E1W503
|
0.0
|
43.4
|
1.0
|
|
C08
|
A:E1W503
|
1.8
|
40.2
|
1.0
|
|
H073
|
A:E1W503
|
2.5
|
63.3
|
1.0
|
|
H013
|
A:E1W503
|
2.7
|
41.0
|
1.0
|
|
C02
|
A:E1W503
|
2.8
|
37.8
|
1.0
|
|
C06
|
A:E1W503
|
2.8
|
42.1
|
1.0
|
|
HE1
|
A:MET372
|
2.9
|
70.7
|
1.0
|
|
HA
|
A:PHE318
|
2.9
|
35.2
|
1.0
|
|
HD13
|
A:ILE223
|
3.0
|
38.4
|
1.0
|
|
C07
|
A:E1W503
|
3.0
|
52.7
|
1.0
|
|
C01
|
A:E1W503
|
3.1
|
34.1
|
1.0
|
|
H012
|
A:E1W503
|
3.1
|
41.0
|
1.0
|
|
HE3
|
A:MET221
|
3.2
|
54.7
|
1.0
|
|
HD1
|
A:PHE318
|
3.3
|
37.7
|
1.0
|
|
HG21
|
A:ILE223
|
3.3
|
38.1
|
1.0
|
|
H071
|
A:E1W503
|
3.4
|
63.3
|
1.0
|
|
HE2
|
A:PHE237
|
3.5
|
29.8
|
1.0
|
|
CE
|
A:MET372
|
3.7
|
58.8
|
1.0
|
|
HE3
|
A:MET372
|
3.8
|
70.7
|
1.0
|
|
O
|
A:PRO317
|
3.8
|
27.6
|
1.0
|
|
H072
|
A:E1W503
|
3.9
|
63.3
|
1.0
|
|
CA
|
A:PHE318
|
3.9
|
29.2
|
1.0
|
|
CD1
|
A:ILE223
|
3.9
|
31.9
|
1.0
|
|
H011
|
A:E1W503
|
4.0
|
41.0
|
1.0
|
|
CE2
|
A:PHE237
|
4.0
|
24.8
|
1.0
|
|
C03
|
A:E1W503
|
4.1
|
40.9
|
1.0
|
|
HE1
|
A:MET221
|
4.1
|
54.7
|
1.0
|
|
CE
|
A:MET221
|
4.1
|
45.5
|
1.0
|
|
HD11
|
A:ILE223
|
4.1
|
38.4
|
1.0
|
|
C05
|
A:E1W503
|
4.1
|
41.8
|
1.0
|
|
CD1
|
A:PHE318
|
4.2
|
31.3
|
1.0
|
|
HZ
|
A:PHE237
|
4.2
|
27.8
|
1.0
|
|
CG2
|
A:ILE223
|
4.2
|
31.7
|
1.0
|
|
HG23
|
A:ILE223
|
4.3
|
38.1
|
1.0
|
|
HE2
|
A:MET372
|
4.3
|
70.7
|
1.0
|
|
CZ
|
A:PHE237
|
4.4
|
23.1
|
1.0
|
|
C
|
A:PHE318
|
4.4
|
30.4
|
1.0
|
|
HG12
|
A:ILE223
|
4.4
|
34.0
|
1.0
|
|
C
|
A:PRO317
|
4.5
|
26.8
|
1.0
|
|
O
|
A:PHE318
|
4.5
|
32.9
|
1.0
|
|
HE2
|
A:MET221
|
4.5
|
54.7
|
1.0
|
|
HD12
|
A:ILE223
|
4.5
|
38.4
|
1.0
|
|
HB3
|
A:PHE318
|
4.5
|
35.8
|
1.0
|
|
C04
|
A:E1W503
|
4.6
|
39.6
|
1.0
|
|
N
|
A:PHE318
|
4.6
|
26.7
|
1.0
|
|
CG1
|
A:ILE223
|
4.7
|
28.3
|
1.0
|
|
CB
|
A:PHE318
|
4.7
|
29.8
|
1.0
|
|
SD
|
A:MET372
|
4.8
|
83.3
|
1.0
|
|
H031
|
A:E1W503
|
4.8
|
49.1
|
1.0
|
|
HG2
|
A:PRO317
|
4.8
|
30.3
|
1.0
|
|
HG22
|
A:ILE223
|
4.8
|
38.1
|
1.0
|
|
CD2
|
A:PHE237
|
4.8
|
25.4
|
1.0
|
|
HB2
|
A:PRO317
|
4.9
|
28.4
|
1.0
|
|
CG
|
A:PHE318
|
4.9
|
29.8
|
1.0
|
|
HE1
|
A:PHE318
|
4.9
|
39.0
|
1.0
|
|
HD2
|
A:PHE237
|
5.0
|
30.5
|
1.0
|
|
CB
|
A:ILE223
|
5.0
|
27.2
|
1.0
|
|
Chlorine binding site 3 out
of 4 in 6fph
Go back to
Chlorine Binding Sites List in 6fph
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. 1H
 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. 1H within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl502
b:25.8
occ:1.00
|
H
|
B:GLY322
|
2.3
|
24.8
|
1.0
|
|
HA
|
B:PRO317
|
2.4
|
33.9
|
1.0
|
|
H
|
B:GLN321
|
2.7
|
27.6
|
1.0
|
|
H1'2
|
B:FAD501
|
3.0
|
26.2
|
1.0
|
|
N
|
B:GLY322
|
3.1
|
20.6
|
1.0
|
|
HA2
|
B:GLY320
|
3.1
|
31.9
|
1.0
|
|
O
|
B:HOH701
|
3.1
|
22.5
|
1.0
|
|
O
|
B:HOH659
|
3.2
|
24.5
|
1.0
|
|
CA
|
B:PRO317
|
3.3
|
28.2
|
1.0
|
|
N10
|
B:FAD501
|
3.3
|
22.4
|
1.0
|
|
C10
|
B:FAD501
|
3.3
|
22.2
|
1.0
|
|
HA3
|
B:GLY322
|
3.3
|
26.2
|
1.0
|
|
N
|
B:GLN321
|
3.4
|
22.9
|
1.0
|
|
HB3
|
B:PRO317
|
3.4
|
33.0
|
1.0
|
|
N1
|
B:FAD501
|
3.4
|
22.2
|
1.0
|
|
C1'
|
B:FAD501
|
3.5
|
21.8
|
1.0
|
|
H
|
B:GLY320
|
3.5
|
33.2
|
1.0
|
|
H1'1
|
B:FAD501
|
3.7
|
26.2
|
1.0
|
|
CB
|
B:PRO317
|
3.7
|
27.4
|
1.0
|
|
CA
|
B:GLY320
|
3.7
|
26.5
|
1.0
|
|
CA
|
B:GLY322
|
3.8
|
21.7
|
1.0
|
|
HB2
|
B:PRO317
|
3.8
|
33.0
|
1.0
|
|
O
|
B:PRO317
|
3.9
|
27.4
|
1.0
|
|
N
|
B:GLY320
|
3.9
|
27.6
|
1.0
|
|
C
|
B:PRO317
|
3.9
|
28.9
|
1.0
|
|
C9A
|
B:FAD501
|
3.9
|
23.6
|
1.0
|
|
C4X
|
B:FAD501
|
3.9
|
23.8
|
1.0
|
|
HG3
|
B:MET315
|
3.9
|
29.1
|
1.0
|
|
C
|
B:GLY320
|
3.9
|
24.7
|
1.0
|
|
C
|
B:GLN321
|
4.1
|
21.5
|
1.0
|
|
C2
|
B:FAD501
|
4.1
|
22.5
|
1.0
|
|
O
|
B:VAL316
|
4.2
|
27.5
|
1.0
|
|
HA2
|
B:GLY322
|
4.2
|
26.2
|
1.0
|
|
CA
|
B:GLN321
|
4.3
|
22.8
|
1.0
|
|
N
|
B:PRO317
|
4.4
|
27.7
|
1.0
|
|
H
|
B:HIS319
|
4.4
|
32.0
|
1.0
|
|
C5X
|
B:FAD501
|
4.4
|
25.3
|
1.0
|
|
N5
|
B:FAD501
|
4.4
|
24.9
|
1.0
|
|
H
|
B:MET323
|
4.5
|
24.8
|
0.6
|
|
H
|
B:MET323
|
4.5
|
24.2
|
0.4
|
|
HG2
|
B:MET315
|
4.6
|
29.1
|
1.0
|
|
CG
|
B:MET315
|
4.6
|
24.2
|
1.0
|
|
C4
|
B:FAD501
|
4.6
|
24.5
|
1.0
|
|
C9
|
B:FAD501
|
4.6
|
24.8
|
1.0
|
|
C
|
B:VAL316
|
4.6
|
27.1
|
1.0
|
|
H9
|
B:FAD501
|
4.6
|
29.8
|
1.0
|
|
HA3
|
B:GLY320
|
4.6
|
31.9
|
1.0
|
|
N3
|
B:FAD501
|
4.6
|
21.6
|
1.0
|
|
SD
|
B:MET315
|
4.8
|
24.6
|
1.0
|
|
HB2
|
B:GLN321
|
4.8
|
28.7
|
1.0
|
|
O2
|
B:FAD501
|
4.8
|
21.4
|
1.0
|
|
C2'
|
B:FAD501
|
4.9
|
22.2
|
1.0
|
|
N
|
B:PHE318
|
4.9
|
28.6
|
1.0
|
|
C
|
B:HIS319
|
5.0
|
29.2
|
1.0
|
|
HA
|
B:GLN321
|
5.0
|
27.4
|
1.0
|
|
C
|
B:GLY322
|
5.0
|
20.4
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 6fph
Go back to
Chlorine Binding Sites List in 6fph
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. 1H
 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. 1H within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl503
b:40.3
occ:1.00
|
CL
|
B:E1W503
|
0.0
|
40.3
|
1.0
|
|
C08
|
B:E1W503
|
1.8
|
41.9
|
1.0
|
|
H073
|
B:E1W503
|
2.5
|
58.9
|
1.0
|
|
H013
|
B:E1W503
|
2.7
|
49.3
|
1.0
|
|
C02
|
B:E1W503
|
2.7
|
41.1
|
1.0
|
|
C06
|
B:E1W503
|
2.8
|
44.1
|
1.0
|
|
C07
|
B:E1W503
|
3.0
|
49.0
|
1.0
|
|
C01
|
B:E1W503
|
3.0
|
41.0
|
1.0
|
|
HG21
|
B:ILE223
|
3.1
|
48.8
|
1.0
|
|
HA
|
B:PHE318
|
3.1
|
35.4
|
1.0
|
|
HE2
|
B:PHE237
|
3.2
|
47.0
|
1.0
|
|
H012
|
B:E1W503
|
3.2
|
49.3
|
1.0
|
|
HD1
|
B:PHE318
|
3.3
|
51.5
|
1.0
|
|
HD13
|
B:ILE223
|
3.4
|
49.5
|
1.0
|
|
H071
|
B:E1W503
|
3.5
|
58.9
|
1.0
|
|
CE2
|
B:PHE237
|
3.6
|
39.1
|
1.0
|
|
H072
|
B:E1W503
|
3.8
|
58.9
|
1.0
|
|
HG23
|
B:ILE223
|
3.9
|
48.8
|
1.0
|
|
CG2
|
B:ILE223
|
3.9
|
40.6
|
1.0
|
|
H011
|
B:E1W503
|
3.9
|
49.3
|
1.0
|
|
HG12
|
B:ILE223
|
4.0
|
40.9
|
1.0
|
|
O
|
B:PRO317
|
4.0
|
27.4
|
1.0
|
|
HE1
|
B:MET221
|
4.0
|
62.5
|
1.0
|
|
HZ
|
B:PHE237
|
4.0
|
51.5
|
1.0
|
|
C03
|
B:E1W503
|
4.0
|
41.1
|
1.0
|
|
CZ
|
B:PHE237
|
4.1
|
42.8
|
1.0
|
|
CA
|
B:PHE318
|
4.1
|
29.4
|
1.0
|
|
C05
|
B:E1W503
|
4.1
|
42.3
|
1.0
|
|
CD1
|
B:PHE318
|
4.2
|
42.9
|
1.0
|
|
CD1
|
B:ILE223
|
4.2
|
41.2
|
1.0
|
|
HD11
|
B:ILE223
|
4.3
|
49.5
|
1.0
|
|
CD2
|
B:PHE237
|
4.3
|
40.0
|
1.0
|
|
HE1
|
B:MET372
|
4.4
|
66.1
|
1.0
|
|
CG1
|
B:ILE223
|
4.5
|
34.0
|
1.0
|
|
HD2
|
B:PHE237
|
4.5
|
48.1
|
1.0
|
|
HE2
|
B:MET221
|
4.5
|
62.5
|
1.0
|
|
HG22
|
B:ILE223
|
4.5
|
48.8
|
1.0
|
|
C04
|
B:E1W503
|
4.6
|
40.9
|
1.0
|
|
CE
|
B:MET221
|
4.6
|
52.0
|
1.0
|
|
C
|
B:PHE318
|
4.6
|
29.4
|
1.0
|
|
C
|
B:PRO317
|
4.6
|
28.9
|
1.0
|
|
O
|
B:PHE318
|
4.7
|
33.1
|
1.0
|
|
HE1
|
B:PHE318
|
4.7
|
55.5
|
1.0
|
|
N
|
B:PHE318
|
4.8
|
28.6
|
1.0
|
|
H031
|
B:E1W503
|
4.8
|
49.4
|
1.0
|
|
HG2
|
B:PRO317
|
4.8
|
37.0
|
1.0
|
|
CB
|
B:ILE223
|
4.8
|
34.6
|
1.0
|
|
HB3
|
B:PHE318
|
4.8
|
42.5
|
1.0
|
|
CB
|
B:PHE318
|
4.9
|
35.4
|
1.0
|
|
CE1
|
B:PHE318
|
4.9
|
46.2
|
1.0
|
|
SD
|
B:MET221
|
5.0
|
45.8
|
1.0
|
|
HD12
|
B:ILE223
|
5.0
|
49.5
|
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 23:25:18 2024
|
