Fluorine in PDB 7u9s: Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor
Enzymatic activity of Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor
All present enzymatic activity of Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor:
1.4.3.3;
Protein crystallography data
The structure of Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor, PDB code: 7u9s
was solved by
R.J.Skene,
J.A.Bell,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
48.82 /
2.10
|
|
Space group
|
P 21 21 2
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
123.091,
73.155,
80.19,
90,
90,
90
|
|
R / Rfree (%)
|
25.7 /
29.3
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor
(pdb code 7u9s). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor, PDB code: 7u9s:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7u9s
Go back to
Fluorine Binding Sites List in 7u9s
Fluorine binding site 1 out
of 6 in the Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:43.1
occ:1.00
|
F1
|
A:M7I402
|
0.0
|
43.1
|
1.0
|
|
C11
|
A:M7I402
|
1.3
|
34.4
|
1.0
|
|
F2
|
A:M7I402
|
2.2
|
47.1
|
1.0
|
|
F3
|
A:M7I402
|
2.2
|
42.7
|
1.0
|
|
H1
|
A:HOH563
|
2.3
|
27.0
|
1.0
|
|
C8
|
A:M7I402
|
2.4
|
42.4
|
1.0
|
|
H9
|
A:M7I402
|
2.4
|
32.8
|
1.0
|
|
HG22
|
A:ILE223
|
2.5
|
58.8
|
1.0
|
|
C9
|
A:M7I402
|
2.7
|
30.8
|
1.0
|
|
HE1
|
A:HIS217
|
2.9
|
37.3
|
1.0
|
|
HB
|
A:ILE223
|
3.0
|
59.3
|
1.0
|
|
HA
|
A:ILE223
|
3.1
|
53.4
|
1.0
|
|
CG2
|
A:ILE223
|
3.2
|
56.8
|
1.0
|
|
O
|
A:HOH563
|
3.3
|
25.0
|
1.0
|
|
HD11
|
A:LEU56
|
3.4
|
45.3
|
1.0
|
|
HG21
|
A:ILE223
|
3.4
|
58.8
|
1.0
|
|
HG
|
A:LEU56
|
3.5
|
56.7
|
1.0
|
|
ND1
|
A:HIS217
|
3.5
|
38.1
|
1.0
|
|
CE1
|
A:HIS217
|
3.5
|
35.3
|
1.0
|
|
CB
|
A:ILE223
|
3.5
|
57.3
|
1.0
|
|
H
|
A:TYR224
|
3.5
|
44.1
|
1.0
|
|
HD12
|
A:LEU56
|
3.5
|
45.3
|
1.0
|
|
C7
|
A:M7I402
|
3.7
|
42.1
|
1.0
|
|
H2
|
A:HOH563
|
3.7
|
27.0
|
1.0
|
|
CA
|
A:ILE223
|
3.8
|
51.4
|
1.0
|
|
CD1
|
A:LEU56
|
3.9
|
43.3
|
1.0
|
|
H7
|
A:M7I402
|
4.0
|
44.1
|
1.0
|
|
C10
|
A:M7I402
|
4.1
|
33.2
|
1.0
|
|
HG23
|
A:ILE223
|
4.2
|
58.8
|
1.0
|
|
CG
|
A:LEU56
|
4.2
|
54.7
|
1.0
|
|
N
|
A:TYR224
|
4.2
|
42.1
|
1.0
|
|
HE1
|
A:TYR224
|
4.3
|
45.7
|
1.0
|
|
CE1
|
A:TYR224
|
4.3
|
43.7
|
1.0
|
|
HA
|
A:TYR55
|
4.4
|
44.7
|
1.0
|
|
H2
|
A:HOH510
|
4.5
|
30.5
|
1.0
|
|
CD1
|
A:TYR224
|
4.5
|
47.8
|
1.0
|
|
H
|
A:LEU56
|
4.5
|
60.8
|
1.0
|
|
C
|
A:ILE223
|
4.5
|
45.0
|
1.0
|
|
HD1
|
A:TYR224
|
4.6
|
49.8
|
1.0
|
|
HD21
|
A:LEU56
|
4.7
|
60.4
|
1.0
|
|
NE2
|
A:HIS217
|
4.7
|
34.0
|
1.0
|
|
HE21
|
A:GLN53
|
4.7
|
32.5
|
1.0
|
|
H10
|
A:M7I402
|
4.8
|
35.2
|
1.0
|
|
CZ
|
A:TYR224
|
4.8
|
38.0
|
1.0
|
|
C6
|
A:M7I402
|
4.8
|
37.2
|
1.0
|
|
CG
|
A:HIS217
|
4.8
|
38.1
|
1.0
|
|
HD13
|
A:LEU56
|
4.9
|
45.3
|
1.0
|
|
N
|
A:ILE223
|
5.0
|
57.0
|
1.0
|
|
CG1
|
A:ILE223
|
5.0
|
66.1
|
1.0
|
|
C5
|
A:M7I402
|
5.0
|
34.4
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7u9s
Go back to
Fluorine Binding Sites List in 7u9s
Fluorine binding site 2 out
of 6 in the Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:47.1
occ:1.00
|
F2
|
A:M7I402
|
0.0
|
47.1
|
1.0
|
|
C11
|
A:M7I402
|
1.3
|
34.4
|
1.0
|
|
F3
|
A:M7I402
|
2.2
|
42.7
|
1.0
|
|
F1
|
A:M7I402
|
2.2
|
43.1
|
1.0
|
|
C8
|
A:M7I402
|
2.4
|
42.4
|
1.0
|
|
HA
|
A:TYR55
|
2.5
|
44.7
|
1.0
|
|
H7
|
A:M7I402
|
2.7
|
44.1
|
1.0
|
|
C7
|
A:M7I402
|
2.9
|
42.1
|
1.0
|
|
HG21
|
A:ILE223
|
3.1
|
58.8
|
1.0
|
|
HG22
|
A:ILE223
|
3.3
|
58.8
|
1.0
|
|
HG
|
A:LEU56
|
3.3
|
56.7
|
1.0
|
|
HD1
|
A:TYR55
|
3.4
|
59.1
|
1.0
|
|
HB
|
A:ILE223
|
3.4
|
59.3
|
1.0
|
|
C9
|
A:M7I402
|
3.5
|
30.8
|
1.0
|
|
H
|
A:LEU56
|
3.5
|
60.8
|
1.0
|
|
O
|
A:PRO54
|
3.6
|
27.4
|
1.0
|
|
CA
|
A:TYR55
|
3.6
|
42.7
|
1.0
|
|
CG2
|
A:ILE223
|
3.6
|
56.8
|
1.0
|
|
HH
|
A:TYR224
|
3.8
|
64.5
|
1.0
|
|
H9
|
A:M7I402
|
3.8
|
32.8
|
1.0
|
|
HE1
|
A:TYR224
|
3.8
|
45.7
|
1.0
|
|
OH
|
A:TYR224
|
3.9
|
62.5
|
1.0
|
|
HE21
|
A:GLN53
|
4.0
|
32.5
|
1.0
|
|
CE1
|
A:TYR224
|
4.0
|
43.7
|
1.0
|
|
N
|
A:LEU56
|
4.0
|
58.8
|
1.0
|
|
CZ
|
A:TYR224
|
4.1
|
38.0
|
1.0
|
|
CB
|
A:ILE223
|
4.1
|
57.3
|
1.0
|
|
HE1
|
A:HIS217
|
4.2
|
37.3
|
1.0
|
|
CD1
|
A:TYR55
|
4.2
|
57.1
|
1.0
|
|
C
|
A:TYR55
|
4.2
|
42.9
|
1.0
|
|
C6
|
A:M7I402
|
4.2
|
37.2
|
1.0
|
|
C
|
A:PRO54
|
4.3
|
43.2
|
1.0
|
|
N
|
A:TYR55
|
4.3
|
45.1
|
1.0
|
|
HD12
|
A:ILE223
|
4.3
|
59.2
|
1.0
|
|
CG
|
A:LEU56
|
4.4
|
54.7
|
1.0
|
|
HB3
|
A:TYR55
|
4.4
|
32.2
|
1.0
|
|
H1
|
A:HOH563
|
4.4
|
27.0
|
1.0
|
|
CB
|
A:TYR55
|
4.4
|
30.2
|
1.0
|
|
HD12
|
A:LEU56
|
4.5
|
45.3
|
1.0
|
|
HG2
|
A:GLN53
|
4.5
|
27.2
|
1.0
|
|
HD11
|
A:LEU56
|
4.6
|
45.3
|
1.0
|
|
HG23
|
A:ILE223
|
4.6
|
58.8
|
1.0
|
|
CG
|
A:TYR55
|
4.7
|
43.9
|
1.0
|
|
C10
|
A:M7I402
|
4.7
|
33.2
|
1.0
|
|
CD1
|
A:LEU56
|
4.7
|
43.3
|
1.0
|
|
HA
|
A:ILE223
|
4.7
|
53.4
|
1.0
|
|
CD1
|
A:TYR224
|
4.8
|
47.8
|
1.0
|
|
NE2
|
A:GLN53
|
4.9
|
30.5
|
1.0
|
|
H6
|
A:M7I402
|
4.9
|
39.2
|
1.0
|
|
CE2
|
A:TYR224
|
4.9
|
50.6
|
1.0
|
|
HD21
|
A:LEU56
|
4.9
|
60.4
|
1.0
|
|
CE1
|
A:HIS217
|
5.0
|
35.3
|
1.0
|
|
C5
|
A:M7I402
|
5.0
|
34.4
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7u9s
Go back to
Fluorine Binding Sites List in 7u9s
Fluorine binding site 3 out
of 6 in the Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:42.7
occ:1.00
|
F3
|
A:M7I402
|
0.0
|
42.7
|
1.0
|
|
C11
|
A:M7I402
|
1.3
|
34.4
|
1.0
|
|
F2
|
A:M7I402
|
2.2
|
47.1
|
1.0
|
|
F1
|
A:M7I402
|
2.2
|
43.1
|
1.0
|
|
C8
|
A:M7I402
|
2.3
|
42.4
|
1.0
|
|
HG
|
A:LEU56
|
2.4
|
56.7
|
1.0
|
|
HE1
|
A:HIS217
|
2.5
|
37.3
|
1.0
|
|
HE21
|
A:GLN53
|
2.7
|
32.5
|
1.0
|
|
H7
|
A:M7I402
|
3.0
|
44.1
|
1.0
|
|
C7
|
A:M7I402
|
3.0
|
42.1
|
1.0
|
|
HD21
|
A:LEU56
|
3.0
|
60.4
|
1.0
|
|
HD11
|
A:LEU56
|
3.1
|
45.3
|
1.0
|
|
CE1
|
A:HIS217
|
3.2
|
35.3
|
1.0
|
|
CG
|
A:LEU56
|
3.3
|
54.7
|
1.0
|
|
C9
|
A:M7I402
|
3.3
|
30.8
|
1.0
|
|
NE2
|
A:GLN53
|
3.4
|
30.5
|
1.0
|
|
H9
|
A:M7I402
|
3.5
|
32.8
|
1.0
|
|
CD1
|
A:LEU56
|
3.6
|
43.3
|
1.0
|
|
CD2
|
A:LEU56
|
3.6
|
58.4
|
1.0
|
|
HE22
|
A:GLN53
|
3.6
|
32.5
|
1.0
|
|
ND1
|
A:HIS217
|
3.8
|
38.1
|
1.0
|
|
HD12
|
A:LEU56
|
3.8
|
45.3
|
1.0
|
|
HA
|
A:TYR55
|
3.9
|
44.7
|
1.0
|
|
HG22
|
A:ILE223
|
3.9
|
58.8
|
1.0
|
|
HD23
|
A:LEU56
|
4.0
|
60.4
|
1.0
|
|
NE2
|
A:HIS217
|
4.0
|
34.0
|
1.0
|
|
H1
|
A:HOH563
|
4.0
|
27.0
|
1.0
|
|
H
|
A:LEU56
|
4.1
|
60.8
|
1.0
|
|
HE2
|
A:HIS217
|
4.1
|
36.0
|
1.0
|
|
O
|
A:PRO54
|
4.2
|
27.4
|
1.0
|
|
HG2
|
A:GLN53
|
4.2
|
27.2
|
1.0
|
|
C6
|
A:M7I402
|
4.3
|
37.2
|
1.0
|
|
N
|
A:LEU56
|
4.3
|
58.8
|
1.0
|
|
HG21
|
A:ILE223
|
4.5
|
58.8
|
1.0
|
|
C10
|
A:M7I402
|
4.5
|
33.2
|
1.0
|
|
HD13
|
A:LEU215
|
4.5
|
36.4
|
1.0
|
|
CB
|
A:LEU56
|
4.5
|
53.4
|
1.0
|
|
HD22
|
A:LEU56
|
4.5
|
60.4
|
1.0
|
|
CD
|
A:GLN53
|
4.6
|
28.6
|
1.0
|
|
HZ2
|
A:TRP107
|
4.6
|
44.1
|
1.0
|
|
HD13
|
A:LEU56
|
4.6
|
45.3
|
1.0
|
|
OD1
|
A:ASN96
|
4.7
|
25.9
|
1.0
|
|
CG2
|
A:ILE223
|
4.7
|
56.8
|
1.0
|
|
C
|
A:TYR55
|
4.7
|
42.9
|
1.0
|
|
CA
|
A:TYR55
|
4.8
|
42.7
|
1.0
|
|
CA
|
A:LEU56
|
4.9
|
63.2
|
1.0
|
|
CG
|
A:HIS217
|
4.9
|
38.1
|
1.0
|
|
HB
|
A:ILE223
|
4.9
|
59.3
|
1.0
|
|
HA
|
A:LEU56
|
4.9
|
65.2
|
1.0
|
|
HB2
|
A:LEU56
|
4.9
|
55.4
|
1.0
|
|
CG
|
A:GLN53
|
4.9
|
25.2
|
1.0
|
|
O
|
A:HOH563
|
4.9
|
25.0
|
1.0
|
|
C5
|
A:M7I402
|
4.9
|
34.4
|
1.0
|
|
CD2
|
A:HIS217
|
5.0
|
32.4
|
1.0
|
|
HE1
|
A:TYR224
|
5.0
|
45.7
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7u9s
Go back to
Fluorine Binding Sites List in 7u9s
Fluorine binding site 4 out
of 6 in the Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F402
b:54.7
occ:1.00
|
F1
|
B:M7I402
|
0.0
|
54.7
|
1.0
|
|
C11
|
B:M7I402
|
1.3
|
45.3
|
1.0
|
|
F2
|
B:M7I402
|
2.2
|
50.3
|
1.0
|
|
F3
|
B:M7I402
|
2.2
|
52.3
|
1.0
|
|
C8
|
B:M7I402
|
2.4
|
47.0
|
1.0
|
|
H7
|
B:M7I402
|
2.4
|
44.3
|
1.0
|
|
HE1
|
B:HIS217
|
2.7
|
47.6
|
1.0
|
|
HB
|
B:ILE223
|
2.7
|
61.4
|
1.0
|
|
C7
|
B:M7I402
|
2.7
|
42.3
|
1.0
|
|
HD11
|
B:LEU56
|
3.0
|
80.9
|
1.0
|
|
H2
|
B:HOH536
|
3.0
|
33.4
|
1.0
|
|
HD12
|
B:ILE223
|
3.1
|
61.9
|
1.0
|
|
HG
|
B:LEU56
|
3.1
|
73.9
|
1.0
|
|
O
|
B:HOH536
|
3.4
|
31.4
|
1.0
|
|
CE1
|
B:HIS217
|
3.4
|
45.6
|
1.0
|
|
HD13
|
B:ILE223
|
3.4
|
61.9
|
1.0
|
|
ND1
|
B:HIS217
|
3.5
|
52.0
|
1.0
|
|
CD1
|
B:ILE223
|
3.7
|
59.9
|
1.0
|
|
C9
|
B:M7I402
|
3.7
|
44.3
|
1.0
|
|
HG21
|
B:ILE223
|
3.7
|
70.5
|
1.0
|
|
CD1
|
B:LEU56
|
3.7
|
78.9
|
1.0
|
|
CB
|
B:ILE223
|
3.7
|
59.4
|
1.0
|
|
HD12
|
B:LEU56
|
3.9
|
80.9
|
1.0
|
|
H
|
B:TYR224
|
3.9
|
50.2
|
1.0
|
|
CG
|
B:LEU56
|
3.9
|
71.9
|
1.0
|
|
H1
|
B:HOH536
|
3.9
|
33.4
|
1.0
|
|
HD21
|
B:LEU56
|
3.9
|
73.0
|
1.0
|
|
H9
|
B:M7I402
|
4.0
|
46.3
|
1.0
|
|
CG2
|
B:ILE223
|
4.1
|
68.5
|
1.0
|
|
HG22
|
B:ILE223
|
4.1
|
70.5
|
1.0
|
|
H
|
B:LEU56
|
4.1
|
67.5
|
1.0
|
|
C6
|
B:M7I402
|
4.2
|
36.5
|
1.0
|
|
HA
|
B:TYR55
|
4.3
|
59.4
|
1.0
|
|
CG1
|
B:ILE223
|
4.3
|
65.8
|
1.0
|
|
HE1
|
B:TYR224
|
4.4
|
51.2
|
1.0
|
|
CE1
|
B:TYR224
|
4.4
|
49.2
|
1.0
|
|
CD2
|
B:LEU56
|
4.4
|
71.0
|
1.0
|
|
HE21
|
B:GLN53
|
4.4
|
45.1
|
1.0
|
|
HA
|
B:ILE223
|
4.4
|
61.4
|
1.0
|
|
NE2
|
B:HIS217
|
4.5
|
41.6
|
1.0
|
|
CD1
|
B:TYR224
|
4.6
|
39.0
|
1.0
|
|
HD11
|
B:ILE223
|
4.6
|
61.9
|
1.0
|
|
N
|
B:TYR224
|
4.6
|
48.2
|
1.0
|
|
HD1
|
B:TYR224
|
4.6
|
41.0
|
1.0
|
|
HD13
|
B:LEU56
|
4.7
|
80.9
|
1.0
|
|
CA
|
B:ILE223
|
4.7
|
59.4
|
1.0
|
|
H6
|
B:M7I402
|
4.8
|
38.5
|
1.0
|
|
HD23
|
B:LEU56
|
4.8
|
73.0
|
1.0
|
|
C10
|
B:M7I402
|
4.8
|
42.0
|
1.0
|
|
CG
|
B:HIS217
|
4.9
|
43.9
|
1.0
|
|
H2
|
B:HOH530
|
4.9
|
52.0
|
1.0
|
|
CZ
|
B:TYR224
|
4.9
|
54.7
|
1.0
|
|
HG13
|
B:ILE223
|
4.9
|
67.8
|
1.0
|
|
HD1
|
B:TYR55
|
5.0
|
72.8
|
1.0
|
|
N
|
B:LEU56
|
5.0
|
65.5
|
1.0
|
|
HE2
|
B:HIS217
|
5.0
|
43.6
|
1.0
|
|
H2
|
B:HOH527
|
5.0
|
54.8
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7u9s
Go back to
Fluorine Binding Sites List in 7u9s
Fluorine binding site 5 out
of 6 in the Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F402
b:50.3
occ:1.00
|
F2
|
B:M7I402
|
0.0
|
50.3
|
1.0
|
|
C11
|
B:M7I402
|
1.3
|
45.3
|
1.0
|
|
F1
|
B:M7I402
|
2.2
|
54.7
|
1.0
|
|
F3
|
B:M7I402
|
2.2
|
52.3
|
1.0
|
|
C8
|
B:M7I402
|
2.3
|
47.0
|
1.0
|
|
HA
|
B:TYR55
|
2.5
|
59.4
|
1.0
|
|
H9
|
B:M7I402
|
2.7
|
46.3
|
1.0
|
|
HD12
|
B:ILE223
|
2.8
|
61.9
|
1.0
|
|
C9
|
B:M7I402
|
2.9
|
44.3
|
1.0
|
|
HD1
|
B:TYR55
|
3.0
|
72.8
|
1.0
|
|
HD13
|
B:ILE223
|
3.1
|
61.9
|
1.0
|
|
HG
|
B:LEU56
|
3.4
|
73.9
|
1.0
|
|
H
|
B:LEU56
|
3.4
|
67.5
|
1.0
|
|
CD1
|
B:ILE223
|
3.5
|
59.9
|
1.0
|
|
C7
|
B:M7I402
|
3.5
|
42.3
|
1.0
|
|
CA
|
B:TYR55
|
3.6
|
57.4
|
1.0
|
|
HE1
|
B:TYR224
|
3.7
|
51.2
|
1.0
|
|
O
|
B:PRO54
|
3.7
|
50.3
|
1.0
|
|
HH
|
B:TYR224
|
3.8
|
82.4
|
1.0
|
|
H7
|
B:M7I402
|
3.8
|
44.3
|
1.0
|
|
OH
|
B:TYR224
|
3.8
|
80.4
|
1.0
|
|
CD1
|
B:TYR55
|
3.9
|
70.8
|
1.0
|
|
CE1
|
B:TYR224
|
3.9
|
49.2
|
1.0
|
|
CZ
|
B:TYR224
|
3.9
|
54.7
|
1.0
|
|
HD11
|
B:ILE223
|
3.9
|
61.9
|
1.0
|
|
HB
|
B:ILE223
|
4.0
|
61.4
|
1.0
|
|
HE21
|
B:GLN53
|
4.0
|
45.1
|
1.0
|
|
N
|
B:LEU56
|
4.2
|
65.5
|
1.0
|
|
HE1
|
B:HIS217
|
4.2
|
47.6
|
1.0
|
|
C10
|
B:M7I402
|
4.2
|
42.0
|
1.0
|
|
N
|
B:TYR55
|
4.2
|
56.7
|
1.0
|
|
C
|
B:PRO54
|
4.3
|
46.4
|
1.0
|
|
HG2
|
B:GLN53
|
4.3
|
45.7
|
1.0
|
|
C
|
B:TYR55
|
4.3
|
58.2
|
1.0
|
|
CB
|
B:TYR55
|
4.4
|
62.7
|
1.0
|
|
HB3
|
B:TYR55
|
4.4
|
64.7
|
1.0
|
|
CG
|
B:LEU56
|
4.5
|
71.9
|
1.0
|
|
CG
|
B:TYR55
|
4.5
|
68.0
|
1.0
|
|
HD11
|
B:LEU56
|
4.5
|
80.9
|
1.0
|
|
HG21
|
B:ILE223
|
4.6
|
70.5
|
1.0
|
|
CD1
|
B:TYR224
|
4.7
|
39.0
|
1.0
|
|
C6
|
B:M7I402
|
4.7
|
36.5
|
1.0
|
|
HE1
|
B:TYR55
|
4.7
|
69.1
|
1.0
|
|
CE1
|
B:TYR55
|
4.7
|
67.1
|
1.0
|
|
CE2
|
B:TYR224
|
4.7
|
56.6
|
1.0
|
|
CG1
|
B:ILE223
|
4.7
|
65.8
|
1.0
|
|
HD21
|
B:LEU56
|
4.8
|
73.0
|
1.0
|
|
CB
|
B:ILE223
|
4.8
|
59.4
|
1.0
|
|
CD1
|
B:LEU56
|
4.9
|
78.9
|
1.0
|
|
H10
|
B:M7I402
|
4.9
|
44.0
|
1.0
|
|
HD12
|
B:LEU56
|
5.0
|
80.9
|
1.0
|
|
NE2
|
B:GLN53
|
5.0
|
43.1
|
1.0
|
|
HD23
|
B:LEU56
|
5.0
|
73.0
|
1.0
|
|
C5
|
B:M7I402
|
5.0
|
35.1
|
1.0
|
|
O
|
B:GLN53
|
5.0
|
29.9
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7u9s
Go back to
Fluorine Binding Sites List in 7u9s
Fluorine binding site 6 out
of 6 in the Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Human D-Amino Acid Oxidase in Complex with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F402
b:52.3
occ:1.00
|
F3
|
B:M7I402
|
0.0
|
52.3
|
1.0
|
|
C11
|
B:M7I402
|
1.3
|
45.3
|
1.0
|
|
F2
|
B:M7I402
|
2.2
|
50.3
|
1.0
|
|
F1
|
B:M7I402
|
2.2
|
54.7
|
1.0
|
|
C8
|
B:M7I402
|
2.3
|
47.0
|
1.0
|
|
HE21
|
B:GLN53
|
2.4
|
45.1
|
1.0
|
|
HG
|
B:LEU56
|
2.5
|
73.9
|
1.0
|
|
HE1
|
B:HIS217
|
2.7
|
47.6
|
1.0
|
|
HD21
|
B:LEU56
|
2.9
|
73.0
|
1.0
|
|
H9
|
B:M7I402
|
2.9
|
46.3
|
1.0
|
|
C9
|
B:M7I402
|
3.0
|
44.3
|
1.0
|
|
HD23
|
B:LEU56
|
3.2
|
73.0
|
1.0
|
|
NE2
|
B:GLN53
|
3.3
|
43.1
|
1.0
|
|
CD2
|
B:LEU56
|
3.3
|
71.0
|
1.0
|
|
CG
|
B:LEU56
|
3.3
|
71.9
|
1.0
|
|
C7
|
B:M7I402
|
3.4
|
42.3
|
1.0
|
|
CE1
|
B:HIS217
|
3.5
|
45.6
|
1.0
|
|
HD11
|
B:LEU56
|
3.5
|
80.9
|
1.0
|
|
H7
|
B:M7I402
|
3.6
|
44.3
|
1.0
|
|
H
|
B:LEU56
|
3.6
|
67.5
|
1.0
|
|
HA
|
B:TYR55
|
3.6
|
59.4
|
1.0
|
|
HG2
|
B:GLN53
|
3.6
|
45.7
|
1.0
|
|
HE22
|
B:GLN53
|
3.6
|
45.1
|
1.0
|
|
O
|
B:PRO54
|
3.9
|
50.3
|
1.0
|
|
CD1
|
B:LEU56
|
4.0
|
78.9
|
1.0
|
|
N
|
B:LEU56
|
4.1
|
65.5
|
1.0
|
|
HZ2
|
B:TRP107
|
4.1
|
48.3
|
1.0
|
|
NE2
|
B:HIS217
|
4.2
|
41.6
|
1.0
|
|
HE2
|
B:HIS217
|
4.2
|
43.6
|
1.0
|
|
ND1
|
B:HIS217
|
4.2
|
52.0
|
1.0
|
|
C10
|
B:M7I402
|
4.3
|
42.0
|
1.0
|
|
CD
|
B:GLN53
|
4.3
|
40.3
|
1.0
|
|
HD22
|
B:LEU56
|
4.4
|
73.0
|
1.0
|
|
HD13
|
B:LEU215
|
4.4
|
39.3
|
1.0
|
|
CG
|
B:GLN53
|
4.4
|
43.7
|
1.0
|
|
HD12
|
B:LEU56
|
4.5
|
80.9
|
1.0
|
|
CA
|
B:TYR55
|
4.5
|
57.4
|
1.0
|
|
C6
|
B:M7I402
|
4.6
|
36.5
|
1.0
|
|
C
|
B:TYR55
|
4.6
|
58.2
|
1.0
|
|
CB
|
B:LEU56
|
4.6
|
68.8
|
1.0
|
|
H2
|
B:HOH536
|
4.6
|
33.4
|
1.0
|
|
HD12
|
B:ILE223
|
4.6
|
61.9
|
1.0
|
|
HD13
|
B:ILE223
|
4.6
|
61.9
|
1.0
|
|
OD1
|
B:ASN96
|
4.6
|
35.1
|
1.0
|
|
HA
|
B:LEU56
|
4.7
|
74.8
|
1.0
|
|
CA
|
B:LEU56
|
4.7
|
72.8
|
1.0
|
|
HB
|
B:ILE223
|
4.8
|
61.4
|
1.0
|
|
HD13
|
B:LEU56
|
4.8
|
80.9
|
1.0
|
|
C
|
B:PRO54
|
4.9
|
46.4
|
1.0
|
|
HE1
|
B:TYR224
|
4.9
|
51.2
|
1.0
|
|
C5
|
B:M7I402
|
4.9
|
35.1
|
1.0
|
|
HD1
|
B:TYR55
|
4.9
|
72.8
|
1.0
|
|
HZ3
|
B:TRP132
|
4.9
|
59.6
|
1.0
|
|
Reference:
H.Tang,
K.Jensen,
E.Houang,
F.M.Mcrobb,
S.Bhat,
M.Svensson,
A.Bochevarov,
T.Day,
M.K.Dahlgren,
J.A.Bell,
L.Frye,
R.J.Skene,
J.H.Lewis,
J.D.Osborne,
J.P.Tierney,
J.A.Gordon,
M.A.Palomero,
C.Gallati,
R.S.L.Chapman,
D.R.Jones,
K.L.Hirst,
M.Sephton,
A.Chauhan,
A.Sharpe,
P.Tardia,
E.A.Dechaux,
A.Taylor,
R.D.Waddell,
A.Valentine,
H.B.Janssens,
O.Aziz,
D.E.Bloomfield,
S.Ladha,
I.J.Fraser,
J.M.Ellard.
Discovery of A Novel Class of D-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform. J.Med.Chem. V. 65 6775 2022.
ISSN: ISSN 0022-2623
PubMed: 35482677
DOI: 10.1021/ACS.JMEDCHEM.2C00118
Page generated: Fri Aug 2 13:58:26 2024
|
