Fluorine in PDB 6t8p: Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
Enzymatic activity of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
All present enzymatic activity of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide:
2.6.1.39;
2.6.1.7;
Protein crystallography data
The structure of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide, PDB code: 6t8p
was solved by
M.Blaesse,
J.Venalainen,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
74.45 /
2.02
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
87.057,
96.936,
116.260,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
17.8 /
22.2
|
Other elements in 6t8p:
The structure of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
(pdb code 6t8p). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide, PDB code: 6t8p:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 6t8p
Go back to
Fluorine Binding Sites List in 6t8p
Fluorine binding site 1 out
of 12 in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:28.9
occ:1.00
|
F16
|
A:MVT501
|
0.0
|
28.9
|
1.0
|
C14
|
A:MVT501
|
1.3
|
23.3
|
1.0
|
C13
|
A:MVT501
|
2.3
|
25.8
|
1.0
|
C15
|
A:MVT501
|
2.4
|
26.1
|
1.0
|
C4'
|
A:LLP263
|
3.1
|
22.8
|
1.0
|
CE
|
A:MET354
|
3.1
|
27.4
|
1.0
|
C12
|
A:MVT501
|
3.6
|
26.4
|
1.0
|
C10
|
A:MVT501
|
3.6
|
25.9
|
1.0
|
CE
|
A:LLP263
|
3.7
|
22.2
|
1.0
|
NZ
|
A:LLP263
|
3.8
|
21.9
|
1.0
|
OH
|
A:TYR233
|
4.0
|
19.6
|
1.0
|
CD
|
B:PRO41
|
4.0
|
20.6
|
1.0
|
C11
|
A:MVT501
|
4.1
|
26.8
|
1.0
|
CE2
|
B:TYR74
|
4.2
|
18.9
|
1.0
|
CG
|
B:PRO41
|
4.3
|
22.3
|
1.0
|
C4
|
A:LLP263
|
4.3
|
21.8
|
1.0
|
CD2
|
B:LEU40
|
4.4
|
40.0
|
1.0
|
OH
|
B:TYR74
|
4.4
|
18.0
|
1.0
|
O3
|
A:LLP263
|
4.5
|
26.6
|
1.0
|
F17
|
A:MVT501
|
4.7
|
30.4
|
1.0
|
CZ
|
B:TYR74
|
4.7
|
19.5
|
1.0
|
N
|
B:PRO41
|
4.7
|
20.5
|
1.0
|
SD
|
A:MET354
|
4.7
|
25.3
|
1.0
|
CZ
|
A:PHE355
|
4.8
|
26.5
|
1.0
|
CA
|
B:LEU40
|
4.8
|
41.6
|
1.0
|
C3
|
A:LLP263
|
4.9
|
22.1
|
1.0
|
ND2
|
A:ASN202
|
4.9
|
23.5
|
1.0
|
CE2
|
A:PHE355
|
5.0
|
26.0
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 6t8p
Go back to
Fluorine Binding Sites List in 6t8p
Fluorine binding site 2 out
of 12 in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:30.4
occ:1.00
|
F17
|
A:MVT501
|
0.0
|
30.4
|
1.0
|
C12
|
A:MVT501
|
1.3
|
26.4
|
1.0
|
C13
|
A:MVT501
|
2.3
|
25.8
|
1.0
|
C11
|
A:MVT501
|
2.4
|
26.8
|
1.0
|
OH
|
A:TYR142
|
3.1
|
27.4
|
1.0
|
CD2
|
B:LEU293
|
3.1
|
34.9
|
1.0
|
OE1
|
A:GLN118
|
3.5
|
44.3
|
1.0
|
C14
|
A:MVT501
|
3.6
|
23.3
|
1.0
|
C10
|
A:MVT501
|
3.6
|
25.9
|
1.0
|
O
|
A:HOH691
|
3.7
|
26.1
|
1.0
|
CZ
|
B:TYR74
|
3.8
|
19.5
|
1.0
|
CE1
|
B:TYR74
|
3.9
|
19.5
|
1.0
|
OH
|
B:TYR74
|
4.0
|
18.0
|
1.0
|
C30
|
B:MVT501
|
4.1
|
37.5
|
1.0
|
C15
|
A:MVT501
|
4.1
|
26.1
|
1.0
|
CE2
|
B:TYR74
|
4.2
|
18.9
|
1.0
|
CG
|
B:LEU293
|
4.3
|
34.6
|
1.0
|
CZ
|
A:TYR142
|
4.3
|
24.7
|
1.0
|
C28
|
B:MVT501
|
4.4
|
37.0
|
1.0
|
CD1
|
B:TYR74
|
4.5
|
19.9
|
1.0
|
CD
|
A:GLN118
|
4.5
|
37.5
|
1.0
|
F16
|
A:MVT501
|
4.7
|
28.9
|
1.0
|
NE2
|
A:GLN118
|
4.7
|
42.5
|
1.0
|
CD2
|
B:TYR74
|
4.8
|
19.5
|
1.0
|
C29
|
B:MVT501
|
4.8
|
40.1
|
1.0
|
CE1
|
A:TYR142
|
4.8
|
24.8
|
1.0
|
CG
|
B:TYR74
|
4.9
|
19.6
|
1.0
|
CD1
|
B:LEU293
|
5.0
|
36.2
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 6t8p
Go back to
Fluorine Binding Sites List in 6t8p
Fluorine binding site 3 out
of 12 in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:39.6
occ:1.00
|
F27
|
A:MVT501
|
0.0
|
39.6
|
1.0
|
C23
|
A:MVT501
|
1.4
|
39.9
|
1.0
|
C22
|
A:MVT501
|
2.4
|
38.4
|
1.0
|
C24
|
A:MVT501
|
2.4
|
36.9
|
1.0
|
CE
|
A:MET377
|
3.3
|
68.9
|
1.0
|
CD1
|
A:LEU380
|
3.5
|
37.1
|
1.0
|
C21
|
A:MVT501
|
3.6
|
31.1
|
1.0
|
C25
|
A:MVT501
|
3.7
|
32.3
|
1.0
|
C26
|
A:MVT501
|
4.1
|
27.0
|
1.0
|
CD2
|
A:LEU380
|
4.2
|
31.9
|
1.0
|
CD2
|
B:LEU36
|
4.3
|
45.1
|
1.0
|
CG
|
A:LEU380
|
4.3
|
34.3
|
1.0
|
O
|
B:LEU36
|
4.4
|
42.2
|
1.0
|
O
|
B:HOH767
|
4.6
|
31.9
|
1.0
|
CB
|
A:LEU380
|
4.8
|
33.7
|
1.0
|
O
|
B:HOH663
|
4.8
|
43.6
|
1.0
|
C19
|
A:MVT501
|
4.9
|
36.9
|
1.0
|
CB
|
B:LEU36
|
5.0
|
43.5
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 6t8p
Go back to
Fluorine Binding Sites List in 6t8p
Fluorine binding site 4 out
of 12 in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:41.4
occ:1.00
|
F16
|
A:MVT502
|
0.0
|
41.4
|
1.0
|
C14
|
A:MVT502
|
1.3
|
39.1
|
1.0
|
C15
|
A:MVT502
|
2.3
|
38.0
|
1.0
|
C13
|
A:MVT502
|
2.4
|
31.7
|
1.0
|
O
|
A:GLY39
|
2.6
|
44.1
|
1.0
|
C4'
|
B:LLP263
|
3.1
|
29.6
|
1.0
|
CE
|
B:LLP263
|
3.3
|
28.0
|
1.0
|
C10
|
A:MVT502
|
3.6
|
37.0
|
1.0
|
C12
|
A:MVT502
|
3.6
|
35.1
|
1.0
|
CE
|
B:MET354
|
3.7
|
34.0
|
1.0
|
NZ
|
B:LLP263
|
3.7
|
28.7
|
1.0
|
C
|
A:GLY39
|
3.7
|
42.5
|
1.0
|
OH
|
B:TYR233
|
3.8
|
28.7
|
1.0
|
C11
|
A:MVT502
|
4.1
|
31.6
|
1.0
|
CE2
|
A:TYR74
|
4.2
|
23.1
|
1.0
|
C4
|
B:LLP263
|
4.2
|
27.6
|
1.0
|
O3
|
B:LLP263
|
4.3
|
34.7
|
1.0
|
CD
|
A:PRO41
|
4.3
|
25.8
|
1.0
|
OH
|
A:TYR74
|
4.3
|
22.9
|
1.0
|
CA
|
A:GLY39
|
4.5
|
41.7
|
1.0
|
CD
|
B:LLP263
|
4.5
|
29.1
|
1.0
|
CZ
|
A:TYR74
|
4.6
|
22.9
|
1.0
|
C3
|
B:LLP263
|
4.7
|
27.8
|
1.0
|
N
|
A:LEU40
|
4.7
|
42.5
|
1.0
|
F17
|
A:MVT502
|
4.7
|
33.5
|
1.0
|
ND2
|
B:ASN202
|
4.8
|
27.0
|
1.0
|
CA
|
A:LEU40
|
4.8
|
44.4
|
1.0
|
N
|
A:PRO41
|
4.9
|
25.7
|
1.0
|
CZ
|
B:PHE355
|
5.0
|
32.0
|
1.0
|
CZ
|
B:TYR233
|
5.0
|
26.9
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 6t8p
Go back to
Fluorine Binding Sites List in 6t8p
Fluorine binding site 5 out
of 12 in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:33.5
occ:1.00
|
F17
|
A:MVT502
|
0.0
|
33.5
|
1.0
|
C12
|
A:MVT502
|
1.3
|
35.1
|
1.0
|
C13
|
A:MVT502
|
2.3
|
31.7
|
1.0
|
C11
|
A:MVT502
|
2.4
|
31.6
|
1.0
|
OH
|
B:TYR142
|
3.0
|
41.1
|
1.0
|
CD1
|
A:LEU293
|
3.2
|
31.1
|
1.0
|
OE1
|
B:GLN118
|
3.2
|
44.4
|
1.0
|
C25
|
A:MVT502
|
3.4
|
43.5
|
1.0
|
C24
|
A:MVT502
|
3.5
|
49.8
|
1.0
|
C14
|
A:MVT502
|
3.6
|
39.1
|
1.0
|
C10
|
A:MVT502
|
3.6
|
37.0
|
1.0
|
CZ
|
A:TYR74
|
3.9
|
22.9
|
1.0
|
CE1
|
A:TYR74
|
3.9
|
22.6
|
1.0
|
OH
|
A:TYR74
|
3.9
|
22.9
|
1.0
|
C15
|
A:MVT502
|
4.1
|
38.0
|
1.0
|
CZ
|
B:TYR142
|
4.2
|
37.3
|
1.0
|
CE2
|
A:TYR74
|
4.4
|
23.1
|
1.0
|
CD
|
B:GLN118
|
4.4
|
41.4
|
1.0
|
CD1
|
A:TYR74
|
4.5
|
22.4
|
1.0
|
CG
|
A:LEU293
|
4.5
|
28.2
|
1.0
|
C26
|
A:MVT502
|
4.6
|
41.2
|
1.0
|
CD2
|
A:LEU293
|
4.6
|
30.4
|
1.0
|
C23
|
A:MVT502
|
4.7
|
50.2
|
1.0
|
F16
|
A:MVT502
|
4.7
|
41.4
|
1.0
|
CE1
|
B:TYR142
|
4.7
|
38.1
|
1.0
|
CD2
|
A:TYR74
|
5.0
|
22.8
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 6t8p
Go back to
Fluorine Binding Sites List in 6t8p
Fluorine binding site 6 out
of 12 in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:52.2
occ:1.00
|
F27
|
A:MVT502
|
0.0
|
52.2
|
1.0
|
C23
|
A:MVT502
|
1.4
|
50.2
|
1.0
|
C22
|
A:MVT502
|
2.4
|
50.9
|
1.0
|
C24
|
A:MVT502
|
2.4
|
49.8
|
1.0
|
C25
|
A:MVT502
|
3.7
|
43.5
|
1.0
|
C21
|
A:MVT502
|
3.7
|
43.4
|
1.0
|
O
|
A:HOH739
|
3.8
|
36.5
|
1.0
|
C26
|
A:MVT502
|
4.1
|
41.2
|
1.0
|
O
|
A:HOH786
|
4.3
|
41.0
|
1.0
|
S2
|
A:MVT502
|
4.5
|
38.3
|
1.0
|
C19
|
A:MVT502
|
4.9
|
44.7
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 6t8p
Go back to
Fluorine Binding Sites List in 6t8p
Fluorine binding site 7 out
of 12 in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F503
b:33.5
occ:1.00
|
F16
|
A:MVT503
|
0.0
|
33.5
|
1.0
|
C14
|
A:MVT503
|
1.3
|
26.3
|
1.0
|
C15
|
A:MVT503
|
2.4
|
24.9
|
1.0
|
C13
|
A:MVT503
|
2.4
|
24.5
|
1.0
|
CG
|
A:MET316
|
3.2
|
23.9
|
1.0
|
OE1
|
A:GLU312
|
3.3
|
29.1
|
1.0
|
O
|
A:GLU312
|
3.3
|
26.9
|
1.0
|
CB
|
A:GLU312
|
3.4
|
26.8
|
1.0
|
CG
|
A:GLU312
|
3.6
|
27.7
|
1.0
|
C
|
A:GLU312
|
3.6
|
26.0
|
1.0
|
C10
|
A:MVT503
|
3.6
|
24.2
|
1.0
|
C12
|
A:MVT503
|
3.6
|
25.5
|
1.0
|
CD
|
A:GLU312
|
3.8
|
28.6
|
1.0
|
CA
|
A:GLU312
|
4.1
|
25.3
|
1.0
|
C11
|
A:MVT503
|
4.1
|
24.0
|
1.0
|
CB
|
A:MET316
|
4.1
|
23.5
|
1.0
|
N
|
A:GLU313
|
4.2
|
26.9
|
1.0
|
CE
|
A:MET316
|
4.3
|
25.9
|
1.0
|
SD
|
A:MET316
|
4.6
|
25.8
|
1.0
|
CA
|
A:GLU313
|
4.7
|
30.2
|
1.0
|
F17
|
A:MVT503
|
4.8
|
30.1
|
1.0
|
OE2
|
A:GLU312
|
4.9
|
28.0
|
1.0
|
NZ
|
A:LYS93
|
5.0
|
25.1
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 6t8p
Go back to
Fluorine Binding Sites List in 6t8p
Fluorine binding site 8 out
of 12 in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F503
b:30.1
occ:1.00
|
F17
|
A:MVT503
|
0.0
|
30.1
|
1.0
|
C12
|
A:MVT503
|
1.3
|
25.5
|
1.0
|
C11
|
A:MVT503
|
2.4
|
24.0
|
1.0
|
C13
|
A:MVT503
|
2.4
|
24.5
|
1.0
|
CG
|
A:LEU94
|
3.3
|
22.6
|
1.0
|
CD1
|
A:LEU90
|
3.4
|
26.9
|
1.0
|
CB
|
A:LYS93
|
3.5
|
23.4
|
1.0
|
CD2
|
A:LEU94
|
3.5
|
25.1
|
1.0
|
C10
|
A:MVT503
|
3.6
|
24.2
|
1.0
|
C14
|
A:MVT503
|
3.6
|
26.3
|
1.0
|
CG
|
A:LYS93
|
3.7
|
23.6
|
1.0
|
O
|
A:LEU90
|
3.7
|
23.7
|
1.0
|
CD
|
A:LYS93
|
3.8
|
24.0
|
1.0
|
N
|
A:LEU94
|
3.9
|
21.2
|
1.0
|
CE
|
A:MET316
|
4.1
|
25.9
|
1.0
|
C15
|
A:MVT503
|
4.1
|
24.9
|
1.0
|
CD1
|
A:LEU94
|
4.2
|
22.4
|
1.0
|
CA
|
A:LEU90
|
4.3
|
25.5
|
1.0
|
C
|
A:LYS93
|
4.3
|
22.1
|
1.0
|
CB
|
A:LEU94
|
4.4
|
20.9
|
1.0
|
CG
|
A:LEU90
|
4.4
|
31.3
|
1.0
|
C
|
A:LEU90
|
4.4
|
24.6
|
1.0
|
CA
|
A:LEU94
|
4.5
|
20.9
|
1.0
|
CA
|
A:LYS93
|
4.5
|
23.2
|
1.0
|
OE1
|
A:GLU312
|
4.6
|
29.1
|
1.0
|
F16
|
A:MVT503
|
4.8
|
33.5
|
1.0
|
CB
|
A:LEU90
|
4.8
|
27.4
|
1.0
|
CE
|
A:LYS93
|
4.8
|
24.0
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 6t8p
Go back to
Fluorine Binding Sites List in 6t8p
Fluorine binding site 9 out
of 12 in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F503
b:23.1
occ:1.00
|
F27
|
A:MVT503
|
0.0
|
23.1
|
1.0
|
C23
|
A:MVT503
|
1.3
|
19.6
|
1.0
|
C22
|
A:MVT503
|
2.3
|
22.4
|
1.0
|
C24
|
A:MVT503
|
2.4
|
22.4
|
1.0
|
C
|
A:LYS240
|
3.3
|
23.5
|
1.0
|
CA
|
A:LYS240
|
3.4
|
22.4
|
1.0
|
N
|
A:ARG242
|
3.5
|
23.5
|
1.0
|
CB
|
A:ARG242
|
3.5
|
27.1
|
1.0
|
CA
|
A:ARG242
|
3.6
|
24.8
|
1.0
|
C25
|
A:MVT503
|
3.6
|
20.6
|
1.0
|
CB
|
A:GLN237
|
3.6
|
25.2
|
1.0
|
C21
|
A:MVT503
|
3.6
|
22.5
|
1.0
|
O
|
A:LYS240
|
3.7
|
22.2
|
1.0
|
N
|
A:PHE241
|
3.7
|
22.9
|
1.0
|
C
|
A:PHE241
|
3.9
|
23.7
|
1.0
|
N
|
A:LYS240
|
4.1
|
23.6
|
1.0
|
C26
|
A:MVT503
|
4.1
|
20.9
|
1.0
|
O
|
A:GLN237
|
4.1
|
20.5
|
1.0
|
CD
|
A:GLN237
|
4.1
|
23.3
|
1.0
|
O
|
A:HOH728
|
4.1
|
36.7
|
1.0
|
OE1
|
A:GLN237
|
4.3
|
24.6
|
1.0
|
NE2
|
A:GLN237
|
4.3
|
23.4
|
1.0
|
CA
|
A:PHE241
|
4.4
|
23.1
|
1.0
|
CG
|
A:GLN237
|
4.5
|
25.6
|
1.0
|
CB
|
A:LYS240
|
4.5
|
22.7
|
1.0
|
O
|
A:PHE241
|
4.5
|
26.1
|
1.0
|
CG
|
A:ARG242
|
4.6
|
26.2
|
1.0
|
CA
|
A:GLN237
|
4.7
|
25.1
|
1.0
|
C
|
A:GLN237
|
4.8
|
21.6
|
1.0
|
CD
|
A:ARG242
|
4.9
|
26.3
|
1.0
|
C19
|
A:MVT503
|
4.9
|
25.6
|
1.0
|
OD1
|
A:ASN239
|
4.9
|
24.2
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 6t8p
Go back to
Fluorine Binding Sites List in 6t8p
Fluorine binding site 10 out
of 12 in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:42.8
occ:1.00
|
F16
|
B:MVT501
|
0.0
|
42.8
|
1.0
|
C14
|
B:MVT501
|
1.3
|
32.6
|
1.0
|
C13
|
B:MVT501
|
2.4
|
33.4
|
1.0
|
C15
|
B:MVT501
|
2.4
|
27.8
|
1.0
|
O
|
B:HOH741
|
3.1
|
27.1
|
1.0
|
C10
|
B:MVT501
|
3.6
|
28.4
|
1.0
|
C12
|
B:MVT501
|
3.6
|
30.1
|
1.0
|
CG
|
B:PRO81
|
3.8
|
24.4
|
1.0
|
O
|
B:HOH856
|
3.8
|
28.9
|
1.0
|
O
|
B:LYS31
|
3.9
|
38.4
|
1.0
|
CB
|
B:PRO81
|
4.1
|
23.0
|
1.0
|
CG
|
B:PRO76
|
4.1
|
20.5
|
1.0
|
C11
|
B:MVT501
|
4.1
|
26.6
|
1.0
|
CD
|
B:PRO81
|
4.2
|
22.6
|
1.0
|
CB
|
B:LYS31
|
4.6
|
40.6
|
1.0
|
C
|
B:LYS31
|
4.7
|
39.0
|
1.0
|
F17
|
B:MVT501
|
4.8
|
27.4
|
1.0
|
CB
|
B:PRO76
|
4.8
|
19.3
|
1.0
|
|
Reference:
T.Kalliokoski,
P.Rummakko,
M.Rantanen,
M.Blaesse,
M.Augustin,
G.R.Ummenthala,
S.Choudhary,
J.Venalainen.
Discovery of Sulfonamides and 9-Oxo-2,8-Diazaspiro[5,5]Undecane-2-Carboxamides As Human Kynurenine Aminotransferase 2 (KAT2) Inhibitors Bioorg.Med.Chem.Lett. 2020.
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2020.127060
Page generated: Fri Aug 2 01:56:36 2024
|