Fluorine in PDB 6vg0: Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
Enzymatic activity of Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
All present enzymatic activity of Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056:
1.1.1.42;
Protein crystallography data
The structure of Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056, PDB code: 6vg0
was solved by
A.Padyana,
L.Jin,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
41.20 /
2.66
|
Space group
|
P 21 21 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
196.770,
89.160,
90.750,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
20.6 /
26.4
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
(pdb code 6vg0). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the
Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056, PDB code: 6vg0:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Fluorine binding site 1 out
of 9 in 6vg0
Go back to
Fluorine Binding Sites List in 6vg0
Fluorine binding site 1 out
of 9 in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
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 Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:33.3
occ:0.44
|
F27
|
B:QWM501
|
0.0
|
33.3
|
0.4
|
C22
|
B:QWM501
|
1.0
|
33.1
|
0.6
|
C26
|
B:QWM501
|
1.4
|
28.1
|
0.4
|
C20
|
B:QWM501
|
1.9
|
28.2
|
0.6
|
C24
|
B:QWM501
|
2.1
|
34.8
|
0.6
|
F28
|
B:QWM501
|
2.2
|
30.6
|
0.4
|
F29
|
B:QWM501
|
2.2
|
26.5
|
0.4
|
C19
|
B:QWM501
|
2.4
|
30.1
|
0.4
|
N18
|
B:QWM501
|
2.7
|
33.8
|
0.4
|
C19
|
B:QWM501
|
3.1
|
30.9
|
0.6
|
CA
|
B:ASP273
|
3.3
|
25.8
|
1.0
|
C11
|
B:QWM501
|
3.3
|
35.3
|
0.6
|
OD1
|
B:ASP273
|
3.4
|
21.2
|
1.0
|
NE2
|
B:GLN277
|
3.4
|
36.9
|
0.6
|
CB
|
B:ASP273
|
3.5
|
34.9
|
1.0
|
O
|
B:ASP273
|
3.5
|
35.7
|
1.0
|
N18
|
B:QWM501
|
3.6
|
34.9
|
0.6
|
C20
|
B:QWM501
|
3.6
|
29.5
|
0.4
|
CG
|
B:ASP273
|
3.8
|
30.9
|
1.0
|
C
|
B:ASP273
|
3.8
|
36.0
|
1.0
|
CD1
|
B:ILE251
|
4.0
|
30.3
|
1.0
|
OE1
|
B:GLN277
|
4.0
|
39.7
|
0.4
|
C11
|
B:QWM501
|
4.1
|
35.2
|
0.4
|
CG
|
B:GLN277
|
4.1
|
35.9
|
0.6
|
CD
|
B:GLN277
|
4.3
|
38.4
|
0.6
|
CD
|
B:GLN277
|
4.3
|
34.7
|
0.4
|
C26
|
B:QWM501
|
4.4
|
27.9
|
0.6
|
NE2
|
B:GLN277
|
4.4
|
29.9
|
0.4
|
CG1
|
B:ILE251
|
4.5
|
30.3
|
1.0
|
N
|
B:ASP273
|
4.5
|
28.7
|
1.0
|
C06
|
B:QWM501
|
4.5
|
36.8
|
0.6
|
F29
|
B:QWM501
|
4.6
|
32.1
|
0.6
|
CB
|
B:VAL276
|
4.7
|
29.4
|
1.0
|
C22
|
B:QWM501
|
4.7
|
30.6
|
0.4
|
F28
|
B:QWM501
|
4.8
|
25.7
|
0.6
|
N01
|
B:QWM501
|
4.8
|
36.7
|
0.4
|
N05
|
B:QWM501
|
4.8
|
36.5
|
0.6
|
CG2
|
B:VAL255
|
4.8
|
35.9
|
1.0
|
CG1
|
B:VAL276
|
4.8
|
40.4
|
1.0
|
CG1
|
A:VAL276
|
4.8
|
36.6
|
1.0
|
OD2
|
B:ASP273
|
4.8
|
41.1
|
1.0
|
O
|
B:TYR272
|
4.9
|
27.0
|
1.0
|
C06
|
B:QWM501
|
4.9
|
37.0
|
0.4
|
C24
|
B:QWM501
|
4.9
|
33.0
|
0.4
|
|
Fluorine binding site 2 out
of 9 in 6vg0
Go back to
Fluorine Binding Sites List in 6vg0
Fluorine binding site 2 out
of 9 in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
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 Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:30.7
occ:0.56
|
F27
|
B:QWM501
|
0.0
|
30.7
|
0.6
|
C22
|
B:QWM501
|
0.9
|
30.6
|
0.4
|
C26
|
B:QWM501
|
1.4
|
27.9
|
0.6
|
C20
|
B:QWM501
|
1.9
|
29.5
|
0.4
|
C24
|
B:QWM501
|
1.9
|
33.0
|
0.4
|
F28
|
B:QWM501
|
2.2
|
25.7
|
0.6
|
F29
|
B:QWM501
|
2.2
|
32.1
|
0.6
|
C19
|
B:QWM501
|
2.4
|
30.9
|
0.6
|
N18
|
B:QWM501
|
2.7
|
34.9
|
0.6
|
C19
|
B:QWM501
|
3.1
|
30.1
|
0.4
|
C11
|
B:QWM501
|
3.1
|
35.2
|
0.4
|
CA
|
A:ASP273
|
3.3
|
30.7
|
1.0
|
OD1
|
A:ASP273
|
3.3
|
29.6
|
1.0
|
O
|
A:ASP273
|
3.4
|
33.3
|
1.0
|
CB
|
A:ASP273
|
3.4
|
28.4
|
1.0
|
N18
|
B:QWM501
|
3.5
|
33.8
|
0.4
|
C20
|
B:QWM501
|
3.6
|
28.2
|
0.6
|
NE2
|
A:GLN277
|
3.6
|
36.3
|
0.4
|
CG
|
A:ASP273
|
3.7
|
29.6
|
1.0
|
C
|
A:ASP273
|
3.8
|
32.4
|
1.0
|
NE2
|
A:GLN277
|
3.8
|
38.3
|
0.6
|
OE1
|
A:GLN277
|
3.9
|
33.3
|
0.4
|
CD1
|
A:ILE251
|
4.1
|
23.5
|
1.0
|
C11
|
B:QWM501
|
4.1
|
35.3
|
0.6
|
CD
|
A:GLN277
|
4.1
|
36.1
|
0.4
|
CG1
|
A:VAL276
|
4.1
|
36.6
|
1.0
|
CB
|
A:VAL276
|
4.3
|
35.9
|
1.0
|
C06
|
B:QWM501
|
4.3
|
37.0
|
0.4
|
C26
|
B:QWM501
|
4.4
|
28.1
|
0.4
|
CG1
|
A:ILE251
|
4.5
|
26.5
|
1.0
|
N
|
A:ASP273
|
4.5
|
27.5
|
1.0
|
CG
|
A:GLN277
|
4.6
|
37.4
|
0.6
|
CD
|
A:GLN277
|
4.6
|
36.7
|
0.6
|
N05
|
B:QWM501
|
4.6
|
37.1
|
0.4
|
F29
|
B:QWM501
|
4.7
|
26.5
|
0.4
|
C22
|
B:QWM501
|
4.7
|
33.1
|
0.6
|
OD2
|
A:ASP273
|
4.8
|
34.9
|
1.0
|
F28
|
B:QWM501
|
4.8
|
30.6
|
0.4
|
N01
|
B:QWM501
|
4.8
|
37.6
|
0.6
|
O
|
A:TYR272
|
4.8
|
28.7
|
1.0
|
CG1
|
A:VAL255
|
4.9
|
30.3
|
1.0
|
C24
|
B:QWM501
|
4.9
|
34.8
|
0.6
|
C06
|
B:QWM501
|
4.9
|
36.8
|
0.6
|
|
Fluorine binding site 3 out
of 9 in 6vg0
Go back to
Fluorine Binding Sites List in 6vg0
Fluorine binding site 3 out
of 9 in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
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 Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:30.6
occ:0.44
|
F28
|
B:QWM501
|
0.0
|
30.6
|
0.4
|
C26
|
B:QWM501
|
1.4
|
28.1
|
0.4
|
C20
|
B:QWM501
|
1.8
|
28.2
|
0.6
|
C22
|
B:QWM501
|
2.0
|
33.1
|
0.6
|
F27
|
B:QWM501
|
2.2
|
33.3
|
0.4
|
F29
|
B:QWM501
|
2.2
|
26.5
|
0.4
|
C19
|
B:QWM501
|
2.4
|
30.1
|
0.4
|
C19
|
B:QWM501
|
2.9
|
30.9
|
0.6
|
OD1
|
B:ASP273
|
3.0
|
21.2
|
1.0
|
C20
|
B:QWM501
|
3.2
|
29.5
|
0.4
|
CG1
|
B:ILE251
|
3.2
|
30.3
|
1.0
|
N18
|
B:QWM501
|
3.2
|
33.8
|
0.4
|
C24
|
B:QWM501
|
3.2
|
34.8
|
0.6
|
F29
|
B:QWM501
|
3.4
|
32.1
|
0.6
|
OH
|
A:TYR272
|
3.4
|
30.7
|
1.0
|
CG1
|
A:VAL276
|
3.4
|
36.6
|
1.0
|
CD1
|
B:ILE251
|
3.5
|
30.3
|
1.0
|
CE2
|
A:TYR272
|
3.6
|
31.6
|
1.0
|
CG2
|
A:VAL276
|
3.6
|
33.9
|
1.0
|
C26
|
B:QWM501
|
3.8
|
27.9
|
0.6
|
CZ
|
A:TYR272
|
3.8
|
28.4
|
1.0
|
CG
|
B:ASP273
|
3.8
|
30.9
|
1.0
|
N18
|
B:QWM501
|
3.9
|
34.9
|
0.6
|
CB
|
A:VAL276
|
4.0
|
35.9
|
1.0
|
C11
|
B:QWM501
|
4.0
|
35.3
|
0.6
|
C22
|
B:QWM501
|
4.4
|
30.6
|
0.4
|
CB
|
B:ASP273
|
4.4
|
34.9
|
1.0
|
C11
|
B:QWM501
|
4.4
|
35.2
|
0.4
|
CA
|
B:ASP273
|
4.5
|
25.8
|
1.0
|
CB
|
B:ILE251
|
4.6
|
24.0
|
1.0
|
F28
|
B:QWM501
|
4.6
|
25.7
|
0.6
|
CD2
|
A:TYR272
|
4.6
|
24.7
|
1.0
|
OD2
|
B:ASP273
|
4.7
|
41.1
|
1.0
|
F27
|
B:QWM501
|
4.8
|
30.7
|
0.6
|
CG2
|
B:VAL255
|
4.9
|
35.9
|
1.0
|
C24
|
B:QWM501
|
4.9
|
33.0
|
0.4
|
CG2
|
B:ILE251
|
4.9
|
26.2
|
1.0
|
CE1
|
A:TYR272
|
5.0
|
24.8
|
1.0
|
|
Fluorine binding site 4 out
of 9 in 6vg0
Go back to
Fluorine Binding Sites List in 6vg0
Fluorine binding site 4 out
of 9 in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
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 Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:25.7
occ:0.56
|
F28
|
B:QWM501
|
0.0
|
25.7
|
0.6
|
C26
|
B:QWM501
|
1.4
|
27.9
|
0.6
|
C20
|
B:QWM501
|
1.7
|
29.5
|
0.4
|
C22
|
B:QWM501
|
1.8
|
30.6
|
0.4
|
F27
|
B:QWM501
|
2.2
|
30.7
|
0.6
|
F29
|
B:QWM501
|
2.2
|
32.1
|
0.6
|
C19
|
B:QWM501
|
2.4
|
30.9
|
0.6
|
C19
|
B:QWM501
|
2.8
|
30.1
|
0.4
|
C24
|
B:QWM501
|
3.0
|
33.0
|
0.4
|
OD1
|
A:ASP273
|
3.0
|
29.6
|
1.0
|
C20
|
B:QWM501
|
3.2
|
28.2
|
0.6
|
N18
|
B:QWM501
|
3.2
|
34.9
|
0.6
|
CG1
|
A:ILE251
|
3.3
|
26.5
|
1.0
|
F29
|
B:QWM501
|
3.5
|
26.5
|
0.4
|
CE2
|
B:TYR272
|
3.5
|
24.6
|
1.0
|
OH
|
B:TYR272
|
3.5
|
24.6
|
1.0
|
CG1
|
B:VAL276
|
3.5
|
40.4
|
1.0
|
CD1
|
A:ILE251
|
3.7
|
23.5
|
1.0
|
N18
|
B:QWM501
|
3.7
|
33.8
|
0.4
|
C11
|
B:QWM501
|
3.7
|
35.2
|
0.4
|
CG
|
A:ASP273
|
3.8
|
29.6
|
1.0
|
C26
|
B:QWM501
|
3.8
|
28.1
|
0.4
|
CZ
|
B:TYR272
|
3.8
|
20.0
|
1.0
|
CG2
|
B:VAL276
|
3.9
|
29.2
|
1.0
|
CB
|
B:VAL276
|
4.1
|
29.4
|
1.0
|
CB
|
A:ASP273
|
4.4
|
28.4
|
1.0
|
C22
|
B:QWM501
|
4.4
|
33.1
|
0.6
|
C11
|
B:QWM501
|
4.4
|
35.3
|
0.6
|
CD2
|
B:TYR272
|
4.5
|
22.0
|
1.0
|
OD2
|
A:ASP273
|
4.5
|
34.9
|
1.0
|
CA
|
A:ASP273
|
4.6
|
30.7
|
1.0
|
F28
|
B:QWM501
|
4.6
|
30.6
|
0.4
|
CB
|
A:ILE251
|
4.7
|
20.6
|
1.0
|
F27
|
B:QWM501
|
4.8
|
33.3
|
0.4
|
C24
|
B:QWM501
|
4.9
|
34.8
|
0.6
|
CG1
|
A:VAL255
|
5.0
|
30.3
|
1.0
|
CG2
|
A:ILE251
|
5.0
|
23.4
|
1.0
|
|
Fluorine binding site 5 out
of 9 in 6vg0
Go back to
Fluorine Binding Sites List in 6vg0
Fluorine binding site 5 out
of 9 in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
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 Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:26.5
occ:0.44
|
F29
|
B:QWM501
|
0.0
|
26.5
|
0.4
|
C26
|
B:QWM501
|
1.4
|
28.1
|
0.4
|
C20
|
B:QWM501
|
1.8
|
28.2
|
0.6
|
F28
|
B:QWM501
|
2.2
|
30.6
|
0.4
|
F27
|
B:QWM501
|
2.2
|
33.3
|
0.4
|
C19
|
B:QWM501
|
2.4
|
30.1
|
0.4
|
C22
|
B:QWM501
|
2.6
|
33.1
|
0.6
|
C20
|
B:QWM501
|
2.8
|
29.5
|
0.4
|
OD1
|
B:ASP273
|
2.8
|
21.2
|
1.0
|
C19
|
B:QWM501
|
2.9
|
30.9
|
0.6
|
F29
|
B:QWM501
|
3.1
|
32.1
|
0.6
|
CD2
|
B:TYR272
|
3.3
|
22.0
|
1.0
|
CA
|
B:ASP273
|
3.3
|
25.8
|
1.0
|
C26
|
B:QWM501
|
3.3
|
27.9
|
0.6
|
CE2
|
B:TYR272
|
3.4
|
24.6
|
1.0
|
F28
|
B:QWM501
|
3.5
|
25.7
|
0.6
|
N18
|
B:QWM501
|
3.6
|
33.8
|
0.4
|
CE2
|
A:TYR272
|
3.6
|
31.6
|
1.0
|
CG
|
B:ASP273
|
3.7
|
30.9
|
1.0
|
C24
|
B:QWM501
|
3.8
|
34.8
|
0.6
|
N
|
B:ASP273
|
3.8
|
28.7
|
1.0
|
CB
|
B:ASP273
|
3.9
|
34.9
|
1.0
|
O
|
B:TYR272
|
4.0
|
27.0
|
1.0
|
N18
|
B:QWM501
|
4.0
|
34.9
|
0.6
|
C
|
B:TYR272
|
4.1
|
26.1
|
1.0
|
C22
|
B:QWM501
|
4.1
|
30.6
|
0.4
|
OH
|
A:TYR272
|
4.2
|
30.7
|
1.0
|
O
|
B:ASP273
|
4.3
|
35.7
|
1.0
|
CB
|
B:VAL276
|
4.3
|
29.4
|
1.0
|
C
|
B:ASP273
|
4.3
|
36.0
|
1.0
|
CG
|
B:TYR272
|
4.4
|
24.2
|
1.0
|
CZ
|
A:TYR272
|
4.4
|
28.4
|
1.0
|
C11
|
B:QWM501
|
4.4
|
35.3
|
0.6
|
CG2
|
B:VAL276
|
4.5
|
29.2
|
1.0
|
CD2
|
A:TYR272
|
4.6
|
24.7
|
1.0
|
CG1
|
B:VAL276
|
4.6
|
40.4
|
1.0
|
CZ
|
B:TYR272
|
4.6
|
20.0
|
1.0
|
C11
|
B:QWM501
|
4.7
|
35.2
|
0.4
|
F27
|
B:QWM501
|
4.7
|
30.7
|
0.6
|
C24
|
B:QWM501
|
4.9
|
33.0
|
0.4
|
OD2
|
B:ASP273
|
4.9
|
41.1
|
1.0
|
CB
|
B:TYR272
|
4.9
|
28.3
|
1.0
|
|
Fluorine binding site 6 out
of 9 in 6vg0
Go back to
Fluorine Binding Sites List in 6vg0
Fluorine binding site 6 out
of 9 in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
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 Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:32.1
occ:0.56
|
F29
|
B:QWM501
|
0.0
|
32.1
|
0.6
|
C26
|
B:QWM501
|
1.4
|
27.9
|
0.6
|
C20
|
B:QWM501
|
1.6
|
29.5
|
0.4
|
F28
|
B:QWM501
|
2.2
|
25.7
|
0.6
|
F27
|
B:QWM501
|
2.2
|
30.7
|
0.6
|
C22
|
B:QWM501
|
2.3
|
30.6
|
0.4
|
C19
|
B:QWM501
|
2.4
|
30.9
|
0.6
|
C19
|
B:QWM501
|
2.7
|
30.1
|
0.4
|
OD1
|
A:ASP273
|
2.8
|
29.6
|
1.0
|
C20
|
B:QWM501
|
2.8
|
28.2
|
0.6
|
F29
|
B:QWM501
|
3.1
|
26.5
|
0.4
|
C26
|
B:QWM501
|
3.2
|
28.1
|
0.4
|
CD2
|
A:TYR272
|
3.3
|
24.7
|
1.0
|
CE2
|
A:TYR272
|
3.3
|
31.6
|
1.0
|
F28
|
B:QWM501
|
3.4
|
30.6
|
0.4
|
CA
|
A:ASP273
|
3.5
|
30.7
|
1.0
|
N18
|
B:QWM501
|
3.6
|
34.9
|
0.6
|
C24
|
B:QWM501
|
3.6
|
33.0
|
0.4
|
CE2
|
B:TYR272
|
3.6
|
24.6
|
1.0
|
CG
|
A:ASP273
|
3.7
|
29.6
|
1.0
|
N18
|
B:QWM501
|
3.8
|
33.8
|
0.4
|
CB
|
A:VAL276
|
3.9
|
35.9
|
1.0
|
CB
|
A:ASP273
|
4.0
|
28.4
|
1.0
|
CG1
|
A:VAL276
|
4.0
|
36.6
|
1.0
|
CG2
|
A:VAL276
|
4.0
|
33.9
|
1.0
|
N
|
A:ASP273
|
4.1
|
27.5
|
1.0
|
O
|
A:TYR272
|
4.1
|
28.7
|
1.0
|
C22
|
B:QWM501
|
4.1
|
33.1
|
0.6
|
C11
|
B:QWM501
|
4.2
|
35.2
|
0.4
|
C
|
A:TYR272
|
4.3
|
28.7
|
1.0
|
OH
|
B:TYR272
|
4.4
|
24.6
|
1.0
|
O
|
A:ASP273
|
4.4
|
33.3
|
1.0
|
CD2
|
B:TYR272
|
4.4
|
22.0
|
1.0
|
CG
|
A:TYR272
|
4.4
|
30.1
|
1.0
|
C
|
A:ASP273
|
4.5
|
32.4
|
1.0
|
CZ
|
A:TYR272
|
4.5
|
28.4
|
1.0
|
CZ
|
B:TYR272
|
4.5
|
20.0
|
1.0
|
F27
|
B:QWM501
|
4.6
|
33.3
|
0.4
|
C11
|
B:QWM501
|
4.7
|
35.3
|
0.6
|
OD2
|
A:ASP273
|
4.9
|
34.9
|
1.0
|
C24
|
B:QWM501
|
4.9
|
34.8
|
0.6
|
|
Fluorine binding site 7 out
of 9 in 6vg0
Go back to
Fluorine Binding Sites List in 6vg0
Fluorine binding site 7 out
of 9 in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F501
b:40.9
occ:0.47
|
F27
|
C:QWM501
|
0.0
|
40.9
|
0.5
|
C26
|
C:QWM501
|
1.4
|
42.4
|
0.5
|
F28
|
C:QWM501
|
2.2
|
37.1
|
0.5
|
F29
|
C:QWM501
|
2.2
|
46.9
|
0.5
|
C19
|
C:QWM501
|
2.4
|
47.3
|
0.5
|
N18
|
C:QWM501
|
2.7
|
53.2
|
0.5
|
CA
|
C:ASP273
|
3.3
|
31.0
|
1.0
|
OD1
|
C:ASP273
|
3.3
|
33.5
|
1.0
|
OE1
|
C:GLN277
|
3.3
|
47.9
|
0.6
|
CB
|
C:ASP273
|
3.5
|
33.5
|
1.0
|
O
|
C:ASP273
|
3.5
|
43.7
|
1.0
|
C20
|
C:QWM501
|
3.6
|
44.8
|
0.5
|
CG
|
C:ASP273
|
3.7
|
31.0
|
1.0
|
C
|
C:ASP273
|
3.8
|
36.1
|
1.0
|
CG1
|
C:VAL276
|
4.0
|
48.7
|
1.0
|
C11
|
C:QWM501
|
4.0
|
55.2
|
0.5
|
CB
|
C:VAL276
|
4.1
|
46.0
|
1.0
|
CD1
|
C:ILE251
|
4.2
|
34.2
|
1.0
|
CD
|
C:GLN277
|
4.2
|
54.7
|
0.6
|
NE2
|
C:GLN277
|
4.3
|
55.7
|
0.4
|
CG
|
C:GLN277
|
4.4
|
51.5
|
0.4
|
CG1
|
C:ILE251
|
4.5
|
37.7
|
1.0
|
N
|
C:ASP273
|
4.5
|
33.4
|
1.0
|
NE2
|
C:GLN277
|
4.5
|
55.8
|
0.6
|
C22
|
C:QWM501
|
4.7
|
43.0
|
0.5
|
CD
|
C:GLN277
|
4.7
|
56.0
|
0.4
|
N01
|
C:QWM501
|
4.7
|
55.1
|
0.5
|
O
|
C:TYR272
|
4.8
|
37.1
|
1.0
|
OD2
|
C:ASP273
|
4.8
|
41.2
|
1.0
|
C24
|
C:QWM501
|
4.9
|
49.8
|
0.5
|
C06
|
C:QWM501
|
4.9
|
55.1
|
0.5
|
CG2
|
C:VAL276
|
4.9
|
41.0
|
1.0
|
|
Fluorine binding site 8 out
of 9 in 6vg0
Go back to
Fluorine Binding Sites List in 6vg0
Fluorine binding site 8 out
of 9 in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F501
b:37.1
occ:0.47
|
F28
|
C:QWM501
|
0.0
|
37.1
|
0.5
|
C26
|
C:QWM501
|
1.4
|
42.4
|
0.5
|
F29
|
C:QWM501
|
2.2
|
46.9
|
0.5
|
F27
|
C:QWM501
|
2.2
|
40.9
|
0.5
|
C19
|
C:QWM501
|
2.4
|
47.3
|
0.5
|
OD1
|
C:ASP273
|
2.9
|
33.5
|
1.0
|
CG1
|
C:ILE251
|
3.1
|
37.7
|
1.0
|
N18
|
C:QWM501
|
3.2
|
53.2
|
0.5
|
C20
|
C:QWM501
|
3.2
|
44.8
|
0.5
|
CD1
|
C:ILE251
|
3.5
|
34.2
|
1.0
|
CG
|
C:ASP273
|
3.6
|
31.0
|
1.0
|
CB
|
C:ASP273
|
4.2
|
33.5
|
1.0
|
CB
|
C:ILE251
|
4.4
|
32.5
|
1.0
|
C11
|
C:QWM501
|
4.4
|
55.2
|
0.5
|
OD2
|
C:ASP273
|
4.4
|
41.2
|
1.0
|
C22
|
C:QWM501
|
4.4
|
43.0
|
0.5
|
CA
|
C:ASP273
|
4.5
|
31.0
|
1.0
|
CG2
|
C:ILE251
|
4.6
|
42.8
|
1.0
|
C24
|
C:QWM501
|
4.9
|
49.8
|
0.5
|
|
Fluorine binding site 9 out
of 9 in 6vg0
Go back to
Fluorine Binding Sites List in 6vg0
Fluorine binding site 9 out
of 9 in the Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with Nadph and Agi-15056 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F501
b:46.9
occ:0.47
|
F29
|
C:QWM501
|
0.0
|
46.9
|
0.5
|
C26
|
C:QWM501
|
1.4
|
42.4
|
0.5
|
F28
|
C:QWM501
|
2.2
|
37.1
|
0.5
|
F27
|
C:QWM501
|
2.2
|
40.9
|
0.5
|
C19
|
C:QWM501
|
2.4
|
47.3
|
0.5
|
OD1
|
C:ASP273
|
2.7
|
33.5
|
1.0
|
C20
|
C:QWM501
|
2.8
|
44.8
|
0.5
|
CE2
|
C:TYR272
|
3.3
|
41.1
|
1.0
|
CD2
|
C:TYR272
|
3.3
|
33.4
|
1.0
|
N18
|
C:QWM501
|
3.6
|
53.2
|
0.5
|
CA
|
C:ASP273
|
3.7
|
31.0
|
1.0
|
CG
|
C:ASP273
|
3.7
|
31.0
|
1.0
|
C22
|
C:QWM501
|
4.1
|
43.0
|
0.5
|
CB
|
C:ASP273
|
4.1
|
33.5
|
1.0
|
N
|
C:ASP273
|
4.2
|
33.4
|
1.0
|
CB
|
C:VAL276
|
4.2
|
46.0
|
1.0
|
CG2
|
C:VAL276
|
4.3
|
41.0
|
1.0
|
CG1
|
C:VAL276
|
4.3
|
48.7
|
1.0
|
O
|
C:TYR272
|
4.4
|
37.1
|
1.0
|
CZ
|
C:TYR272
|
4.4
|
37.8
|
1.0
|
C
|
C:TYR272
|
4.5
|
35.8
|
1.0
|
CG
|
C:TYR272
|
4.5
|
35.3
|
1.0
|
C11
|
C:QWM501
|
4.7
|
55.2
|
0.5
|
C
|
C:ASP273
|
4.7
|
36.1
|
1.0
|
O
|
C:ASP273
|
4.8
|
43.7
|
1.0
|
OD2
|
C:ASP273
|
4.8
|
41.2
|
1.0
|
C24
|
C:QWM501
|
4.9
|
49.8
|
0.5
|
|
Reference:
Z.Konteatis,
E.Artin,
B.Nicolay,
K.Straley,
A.K.Padyana,
L.Jin,
Y.Chen,
R.Narayaraswamy,
S.Tong,
F.Wang,
D.Zhou,
D.Cui,
Z.Cai,
Z.Luo,
C.Fang,
H.Tang,
X.Lv,
R.Nagaraja,
H.Yang,
S.M.Su,
Z.Sui,
L.Dang,
K.Yen,
J.Popovici-Muller,
P.Codega,
C.Campos,
I.K.Mellinghoff,
S.Biller.
Vorasidenib (Ag-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 For Treatment of Glioma Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.9B00509
Page generated: Fri Aug 2 03:01:25 2024
|