Fluorine in PDB 5i96: Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor.
Enzymatic activity of Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor.
All present enzymatic activity of Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor.:
1.1.1.42;
Protein crystallography data
The structure of Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor., PDB code: 5i96
was solved by
W.Wei,
B.Zhang,
L.Jin,
F.Jiang,
B.Delabarre,
J.A.Travins,
A.K.Padyana,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
41.90 /
1.55
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
58.368,
120.348,
124.734,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
16.3 /
19.9
|
Other elements in 5i96:
The structure of Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor. 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 Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor.
(pdb code 5i96). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor., PDB code: 5i96:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 5i96
Go back to
Fluorine Binding Sites List in 5i96
Fluorine binding site 1 out
of 12 in the Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) 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 Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:14.1
occ:0.60
|
F27
|
B:69Q502
|
0.0
|
14.1
|
0.6
|
|
C26
|
B:69Q502
|
1.3
|
11.6
|
0.6
|
|
C15
|
B:69Q502
|
1.6
|
11.1
|
0.4
|
|
C14
|
B:69Q502
|
1.9
|
11.9
|
0.4
|
|
F29
|
B:69Q502
|
2.2
|
13.8
|
0.6
|
|
F28
|
B:69Q502
|
2.2
|
15.4
|
0.6
|
|
C13
|
B:69Q502
|
2.3
|
8.5
|
0.6
|
|
C13
|
B:69Q502
|
2.6
|
9.4
|
0.4
|
|
OD1
|
B:ASP312
|
3.0
|
15.5
|
1.0
|
|
C11
|
B:69Q502
|
3.0
|
10.2
|
0.4
|
|
N10
|
B:69Q502
|
3.0
|
12.5
|
0.6
|
|
C15
|
B:69Q502
|
3.3
|
10.8
|
0.6
|
|
F29
|
B:69Q502
|
3.3
|
14.9
|
0.4
|
|
N10
|
B:69Q502
|
3.4
|
12.5
|
0.4
|
|
OH
|
A:TYR311
|
3.4
|
12.5
|
1.0
|
|
C26
|
B:69Q502
|
3.5
|
10.7
|
0.4
|
|
CG2
|
A:VAL315
|
3.5
|
15.9
|
0.3
|
|
C07
|
B:69Q502
|
3.5
|
11.1
|
0.4
|
|
CG1
|
B:ILE290
|
3.5
|
11.6
|
1.0
|
|
CG2
|
A:VAL315
|
3.6
|
12.2
|
0.7
|
|
CE2
|
A:TYR311
|
3.7
|
9.9
|
1.0
|
|
CG1
|
A:VAL315
|
3.7
|
11.6
|
0.3
|
|
CZ
|
A:TYR311
|
3.8
|
9.1
|
1.0
|
|
CG
|
B:ASP312
|
3.9
|
14.0
|
1.0
|
|
CG1
|
A:VAL315
|
3.9
|
16.9
|
0.7
|
|
CD1
|
B:ILE290
|
4.0
|
12.3
|
1.0
|
|
CB
|
A:VAL315
|
4.0
|
14.0
|
0.7
|
|
CB
|
A:VAL315
|
4.0
|
9.8
|
0.3
|
|
C07
|
B:69Q502
|
4.2
|
12.0
|
0.6
|
|
F28
|
B:69Q502
|
4.2
|
15.6
|
0.4
|
|
NE2
|
B:GLN316
|
4.4
|
13.5
|
0.6
|
|
CB
|
B:ASP312
|
4.4
|
10.4
|
1.0
|
|
C14
|
B:69Q502
|
4.5
|
11.1
|
0.6
|
|
F27
|
B:69Q502
|
4.5
|
15.4
|
0.4
|
|
CA
|
B:ASP312
|
4.6
|
9.2
|
1.0
|
|
CD2
|
A:TYR311
|
4.7
|
10.5
|
1.0
|
|
OD2
|
B:ASP312
|
4.8
|
17.1
|
1.0
|
|
C11
|
B:69Q502
|
4.8
|
11.5
|
0.6
|
|
CB
|
B:ILE290
|
4.8
|
12.7
|
1.0
|
|
CE1
|
A:TYR311
|
4.9
|
14.4
|
1.0
|
|
C01
|
B:69Q502
|
4.9
|
17.4
|
0.4
|
|
Fluorine binding site 2 out
of 12 in 5i96
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Fluorine Binding Sites List in 5i96
Fluorine binding site 2 out
of 12 in the Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) 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 Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:15.4
occ:0.40
|
F27
|
B:69Q502
|
0.0
|
15.4
|
0.4
|
|
C26
|
B:69Q502
|
1.4
|
10.7
|
0.4
|
|
C15
|
B:69Q502
|
1.5
|
10.8
|
0.6
|
|
C14
|
B:69Q502
|
1.9
|
11.1
|
0.6
|
|
F28
|
B:69Q502
|
2.2
|
15.6
|
0.4
|
|
F29
|
B:69Q502
|
2.2
|
14.9
|
0.4
|
|
C13
|
B:69Q502
|
2.4
|
9.4
|
0.4
|
|
C13
|
B:69Q502
|
2.7
|
8.5
|
0.6
|
|
OD1
|
A:ASP312
|
2.8
|
13.4
|
1.0
|
|
N10
|
B:69Q502
|
3.0
|
12.5
|
0.4
|
|
C11
|
B:69Q502
|
3.1
|
11.5
|
0.6
|
|
F29
|
B:69Q502
|
3.3
|
13.8
|
0.6
|
|
OH
|
B:TYR311
|
3.3
|
12.5
|
1.0
|
|
C15
|
B:69Q502
|
3.3
|
11.1
|
0.4
|
|
CG1
|
A:ILE290
|
3.5
|
12.5
|
1.0
|
|
CG2
|
B:VAL315
|
3.5
|
12.3
|
0.6
|
|
C26
|
B:69Q502
|
3.5
|
11.6
|
0.6
|
|
N10
|
B:69Q502
|
3.6
|
12.5
|
0.6
|
|
CG2
|
B:VAL315
|
3.7
|
9.6
|
0.4
|
|
CG
|
A:ASP312
|
3.7
|
11.4
|
1.0
|
|
CG1
|
B:VAL315
|
3.7
|
11.6
|
0.6
|
|
CE2
|
B:TYR311
|
3.7
|
9.6
|
1.0
|
|
CZ
|
B:TYR311
|
3.8
|
10.0
|
1.0
|
|
C07
|
B:69Q502
|
3.8
|
12.0
|
0.6
|
|
CD1
|
A:ILE290
|
3.8
|
13.0
|
1.0
|
|
CB
|
B:VAL315
|
4.0
|
11.3
|
0.6
|
|
CG1
|
B:VAL315
|
4.1
|
14.2
|
0.4
|
|
CB
|
B:VAL315
|
4.1
|
11.7
|
0.4
|
|
C07
|
B:69Q502
|
4.1
|
11.1
|
0.4
|
|
CB
|
A:ASP312
|
4.3
|
8.3
|
1.0
|
|
F28
|
B:69Q502
|
4.3
|
15.4
|
0.6
|
|
C14
|
B:69Q502
|
4.5
|
11.9
|
0.4
|
|
CA
|
A:ASP312
|
4.5
|
8.2
|
1.0
|
|
F27
|
B:69Q502
|
4.5
|
14.1
|
0.6
|
|
OD2
|
A:ASP312
|
4.6
|
14.3
|
1.0
|
|
CB
|
A:ILE290
|
4.8
|
9.7
|
1.0
|
|
C11
|
B:69Q502
|
4.8
|
10.2
|
0.4
|
|
CD2
|
B:TYR311
|
4.8
|
9.6
|
1.0
|
|
CE1
|
B:TYR311
|
4.8
|
12.7
|
1.0
|
|
CG2
|
A:ILE290
|
5.0
|
12.3
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 5i96
Go back to
Fluorine Binding Sites List in 5i96
Fluorine binding site 3 out
of 12 in the Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) 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 Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:15.4
occ:0.60
|
F28
|
B:69Q502
|
0.0
|
15.4
|
0.6
|
|
C14
|
B:69Q502
|
0.8
|
11.9
|
0.4
|
|
C26
|
B:69Q502
|
1.3
|
11.6
|
0.6
|
|
C15
|
B:69Q502
|
1.4
|
11.1
|
0.4
|
|
C11
|
B:69Q502
|
2.0
|
10.2
|
0.4
|
|
F27
|
B:69Q502
|
2.2
|
14.1
|
0.6
|
|
F29
|
B:69Q502
|
2.2
|
13.8
|
0.6
|
|
C13
|
B:69Q502
|
2.4
|
8.5
|
0.6
|
|
C13
|
B:69Q502
|
2.6
|
9.4
|
0.4
|
|
N10
|
B:69Q502
|
2.8
|
12.5
|
0.6
|
|
C07
|
B:69Q502
|
2.9
|
11.1
|
0.4
|
|
NE2
|
B:GLN316
|
3.0
|
13.5
|
0.6
|
|
N10
|
B:69Q502
|
3.1
|
12.5
|
0.4
|
|
CA
|
B:ASP312
|
3.3
|
9.2
|
1.0
|
|
OD1
|
B:ASP312
|
3.3
|
15.5
|
1.0
|
|
CG2
|
B:VAL315
|
3.4
|
9.6
|
0.4
|
|
O
|
B:ASP312
|
3.4
|
12.3
|
1.0
|
|
C15
|
B:69Q502
|
3.5
|
10.8
|
0.6
|
|
CB
|
B:ASP312
|
3.6
|
10.4
|
1.0
|
|
C
|
B:ASP312
|
3.8
|
10.9
|
1.0
|
|
C26
|
B:69Q502
|
3.8
|
10.7
|
0.4
|
|
CB
|
B:VAL315
|
3.9
|
11.3
|
0.6
|
|
CG
|
B:ASP312
|
3.9
|
14.0
|
1.0
|
|
CD
|
B:GLN316
|
4.0
|
13.8
|
0.6
|
|
C07
|
B:69Q502
|
4.0
|
12.0
|
0.6
|
|
F29
|
B:69Q502
|
4.1
|
14.9
|
0.4
|
|
CG
|
B:GLN316
|
4.2
|
12.5
|
0.6
|
|
CG1
|
B:VAL315
|
4.2
|
11.6
|
0.6
|
|
C01
|
B:69Q502
|
4.3
|
17.4
|
0.4
|
|
F27
|
B:69Q502
|
4.3
|
15.4
|
0.4
|
|
N
|
B:ASP312
|
4.5
|
8.7
|
1.0
|
|
CG2
|
B:VAL315
|
4.5
|
12.3
|
0.6
|
|
CD1
|
B:ILE290
|
4.5
|
12.3
|
1.0
|
|
N03
|
B:69Q502
|
4.6
|
21.4
|
0.4
|
|
NE2
|
B:GLN316
|
4.6
|
15.3
|
0.4
|
|
O
|
B:TYR311
|
4.7
|
9.7
|
1.0
|
|
N
|
B:GLN316
|
4.7
|
12.6
|
0.6
|
|
C14
|
B:69Q502
|
4.7
|
11.1
|
0.6
|
|
CG1
|
B:ILE290
|
4.8
|
11.6
|
1.0
|
|
N03
|
B:69Q502
|
4.8
|
17.3
|
0.6
|
|
F28
|
B:69Q502
|
4.9
|
15.6
|
0.4
|
|
C11
|
B:69Q502
|
4.9
|
11.5
|
0.6
|
|
CB
|
B:VAL315
|
4.9
|
11.7
|
0.4
|
|
C01
|
B:69Q502
|
5.0
|
17.4
|
0.6
|
|
CA
|
B:VAL315
|
5.0
|
10.4
|
0.6
|
|
C
|
B:TYR311
|
5.0
|
9.1
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 5i96
Go back to
Fluorine Binding Sites List in 5i96
Fluorine binding site 4 out
of 12 in the Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) 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 Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:15.6
occ:0.40
|
F28
|
B:69Q502
|
0.0
|
15.6
|
0.4
|
|
C14
|
B:69Q502
|
0.9
|
11.1
|
0.6
|
|
C26
|
B:69Q502
|
1.3
|
10.7
|
0.4
|
|
C15
|
B:69Q502
|
1.4
|
10.8
|
0.6
|
|
C11
|
B:69Q502
|
2.0
|
11.5
|
0.6
|
|
F29
|
B:69Q502
|
2.2
|
14.9
|
0.4
|
|
F27
|
B:69Q502
|
2.2
|
15.4
|
0.4
|
|
C13
|
B:69Q502
|
2.3
|
9.4
|
0.4
|
|
C13
|
B:69Q502
|
2.5
|
8.5
|
0.6
|
|
N10
|
B:69Q502
|
2.6
|
12.5
|
0.4
|
|
C07
|
B:69Q502
|
2.9
|
12.0
|
0.6
|
|
N10
|
B:69Q502
|
3.1
|
12.5
|
0.6
|
|
OD1
|
A:ASP312
|
3.1
|
13.4
|
1.0
|
|
CA
|
A:ASP312
|
3.2
|
8.2
|
1.0
|
|
CG2
|
A:VAL315
|
3.3
|
12.2
|
0.7
|
|
O
|
A:ASP312
|
3.3
|
10.2
|
1.0
|
|
CB
|
A:ASP312
|
3.5
|
8.3
|
1.0
|
|
C15
|
B:69Q502
|
3.6
|
11.1
|
0.4
|
|
C
|
A:ASP312
|
3.7
|
7.1
|
1.0
|
|
CG
|
A:ASP312
|
3.7
|
11.4
|
1.0
|
|
C26
|
B:69Q502
|
3.8
|
11.6
|
0.6
|
|
C07
|
B:69Q502
|
3.8
|
11.1
|
0.4
|
|
CB
|
A:VAL315
|
4.0
|
9.8
|
0.3
|
|
F29
|
B:69Q502
|
4.0
|
13.8
|
0.6
|
|
NE2
|
A:GLN316
|
4.1
|
17.7
|
0.3
|
|
CG1
|
A:VAL315
|
4.2
|
11.6
|
0.3
|
|
F27
|
B:69Q502
|
4.2
|
14.1
|
0.6
|
|
C01
|
B:69Q502
|
4.3
|
17.4
|
0.6
|
|
N
|
A:ASP312
|
4.3
|
8.6
|
1.0
|
|
NE2
|
A:GLN316
|
4.5
|
10.8
|
0.7
|
|
CD1
|
A:ILE290
|
4.5
|
13.0
|
1.0
|
|
CG
|
A:GLN316
|
4.5
|
16.7
|
0.7
|
|
O
|
A:TYR311
|
4.6
|
8.7
|
1.0
|
|
CG2
|
A:VAL315
|
4.6
|
15.9
|
0.3
|
|
N02
|
B:69Q502
|
4.6
|
22.1
|
0.4
|
|
C14
|
B:69Q502
|
4.6
|
11.9
|
0.4
|
|
CD
|
A:GLN316
|
4.6
|
17.1
|
0.7
|
|
C01
|
B:69Q502
|
4.7
|
17.4
|
0.4
|
|
C11
|
B:69Q502
|
4.7
|
10.2
|
0.4
|
|
N02
|
B:69Q502
|
4.8
|
16.6
|
0.6
|
|
CB
|
A:VAL315
|
4.8
|
14.0
|
0.7
|
|
CG
|
A:GLN316
|
4.8
|
18.1
|
0.3
|
|
CG1
|
A:ILE290
|
4.8
|
12.5
|
1.0
|
|
C
|
A:TYR311
|
4.9
|
7.7
|
1.0
|
|
F28
|
B:69Q502
|
4.9
|
15.4
|
0.6
|
|
OD2
|
A:ASP312
|
4.9
|
14.3
|
1.0
|
|
N
|
A:GLN316
|
4.9
|
10.6
|
0.3
|
|
OH
|
B:TYR311
|
4.9
|
12.5
|
1.0
|
|
CD
|
A:GLN316
|
5.0
|
18.6
|
0.3
|
|
Fluorine binding site 5 out
of 12 in 5i96
Go back to
Fluorine Binding Sites List in 5i96
Fluorine binding site 5 out
of 12 in the Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) 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 Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:13.8
occ:0.60
|
F29
|
B:69Q502
|
0.0
|
13.8
|
0.6
|
|
C26
|
B:69Q502
|
1.4
|
11.6
|
0.6
|
|
C15
|
B:69Q502
|
1.5
|
11.1
|
0.4
|
|
F27
|
B:69Q502
|
2.2
|
14.1
|
0.6
|
|
F28
|
B:69Q502
|
2.2
|
15.4
|
0.6
|
|
C13
|
B:69Q502
|
2.4
|
9.4
|
0.4
|
|
C13
|
B:69Q502
|
2.4
|
8.5
|
0.6
|
|
F29
|
B:69Q502
|
2.4
|
14.9
|
0.4
|
|
C14
|
B:69Q502
|
2.6
|
11.9
|
0.4
|
|
C15
|
B:69Q502
|
2.7
|
10.8
|
0.6
|
|
C26
|
B:69Q502
|
2.8
|
10.7
|
0.4
|
|
OD1
|
B:ASP312
|
2.8
|
15.5
|
1.0
|
|
F27
|
B:69Q502
|
3.3
|
15.4
|
0.4
|
|
CE2
|
B:TYR311
|
3.3
|
9.6
|
1.0
|
|
CE2
|
A:TYR311
|
3.4
|
9.9
|
1.0
|
|
CD2
|
B:TYR311
|
3.5
|
9.6
|
1.0
|
|
N10
|
B:69Q502
|
3.6
|
12.5
|
0.6
|
|
N10
|
B:69Q502
|
3.6
|
12.5
|
0.4
|
|
CA
|
B:ASP312
|
3.8
|
9.2
|
1.0
|
|
C11
|
B:69Q502
|
3.8
|
10.2
|
0.4
|
|
CG2
|
B:VAL315
|
3.8
|
9.6
|
0.4
|
|
CG
|
B:ASP312
|
3.8
|
14.0
|
1.0
|
|
F28
|
B:69Q502
|
4.0
|
15.6
|
0.4
|
|
OH
|
A:TYR311
|
4.1
|
12.5
|
1.0
|
|
C14
|
B:69Q502
|
4.1
|
11.1
|
0.6
|
|
C07
|
B:69Q502
|
4.1
|
11.1
|
0.4
|
|
CZ
|
A:TYR311
|
4.2
|
9.1
|
1.0
|
|
CB
|
B:ASP312
|
4.2
|
10.4
|
1.0
|
|
CG2
|
B:VAL315
|
4.2
|
12.3
|
0.6
|
|
CD2
|
A:TYR311
|
4.3
|
10.5
|
1.0
|
|
N
|
B:ASP312
|
4.3
|
8.7
|
1.0
|
|
CZ
|
B:TYR311
|
4.3
|
10.0
|
1.0
|
|
CB
|
B:VAL315
|
4.4
|
11.3
|
0.6
|
|
O
|
B:TYR311
|
4.5
|
9.7
|
1.0
|
|
CG
|
B:TYR311
|
4.6
|
8.6
|
1.0
|
|
C
|
B:TYR311
|
4.6
|
9.1
|
1.0
|
|
OD1
|
A:ASP312
|
4.6
|
13.4
|
1.0
|
|
C07
|
B:69Q502
|
4.6
|
12.0
|
0.6
|
|
O
|
B:ASP312
|
4.8
|
12.3
|
1.0
|
|
C
|
B:ASP312
|
4.8
|
10.9
|
1.0
|
|
OH
|
B:TYR311
|
4.8
|
12.5
|
1.0
|
|
CG1
|
B:VAL315
|
4.8
|
11.6
|
0.6
|
|
C11
|
B:69Q502
|
4.9
|
11.5
|
0.6
|
|
CG2
|
A:VAL315
|
4.9
|
12.2
|
0.7
|
|
OD2
|
B:ASP312
|
5.0
|
17.1
|
1.0
|
|
CG1
|
B:VAL315
|
5.0
|
14.2
|
0.4
|
|
CB
|
B:VAL315
|
5.0
|
11.7
|
0.4
|
|
Fluorine binding site 6 out
of 12 in 5i96
Go back to
Fluorine Binding Sites List in 5i96
Fluorine binding site 6 out
of 12 in the Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) 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 Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:14.9
occ:0.40
|
F29
|
B:69Q502
|
0.0
|
14.9
|
0.4
|
|
C26
|
B:69Q502
|
1.4
|
10.7
|
0.4
|
|
C15
|
B:69Q502
|
1.7
|
10.8
|
0.6
|
|
F28
|
B:69Q502
|
2.2
|
15.6
|
0.4
|
|
F27
|
B:69Q502
|
2.2
|
15.4
|
0.4
|
|
C13
|
B:69Q502
|
2.4
|
9.4
|
0.4
|
|
F29
|
B:69Q502
|
2.4
|
13.8
|
0.6
|
|
OD1
|
A:ASP312
|
2.6
|
13.4
|
1.0
|
|
C13
|
B:69Q502
|
2.6
|
8.5
|
0.6
|
|
C14
|
B:69Q502
|
2.7
|
11.1
|
0.6
|
|
C15
|
B:69Q502
|
2.8
|
11.1
|
0.4
|
|
C26
|
B:69Q502
|
2.9
|
11.6
|
0.6
|
|
CE2
|
A:TYR311
|
3.3
|
9.9
|
1.0
|
|
F27
|
B:69Q502
|
3.3
|
14.1
|
0.6
|
|
CD2
|
A:TYR311
|
3.3
|
10.5
|
1.0
|
|
CE2
|
B:TYR311
|
3.4
|
9.6
|
1.0
|
|
N10
|
B:69Q502
|
3.5
|
12.5
|
0.4
|
|
CA
|
A:ASP312
|
3.6
|
8.2
|
1.0
|
|
CG
|
A:ASP312
|
3.7
|
11.4
|
1.0
|
|
N10
|
B:69Q502
|
3.8
|
12.5
|
0.6
|
|
CG2
|
A:VAL315
|
3.9
|
12.2
|
0.7
|
|
C11
|
B:69Q502
|
3.9
|
11.5
|
0.6
|
|
OH
|
B:TYR311
|
3.9
|
12.5
|
1.0
|
|
CB
|
A:ASP312
|
4.1
|
8.3
|
1.0
|
|
CZ
|
B:TYR311
|
4.1
|
10.0
|
1.0
|
|
N
|
A:ASP312
|
4.1
|
8.6
|
1.0
|
|
F28
|
B:69Q502
|
4.1
|
15.4
|
0.6
|
|
C14
|
B:69Q502
|
4.2
|
11.9
|
0.4
|
|
C07
|
B:69Q502
|
4.3
|
12.0
|
0.6
|
|
CD2
|
B:TYR311
|
4.3
|
9.6
|
1.0
|
|
CZ
|
A:TYR311
|
4.4
|
9.1
|
1.0
|
|
O
|
A:TYR311
|
4.4
|
8.7
|
1.0
|
|
CG2
|
A:VAL315
|
4.4
|
15.9
|
0.3
|
|
CG
|
A:TYR311
|
4.4
|
8.2
|
1.0
|
|
C
|
A:TYR311
|
4.4
|
7.7
|
1.0
|
|
CB
|
A:VAL315
|
4.5
|
9.8
|
0.3
|
|
C07
|
B:69Q502
|
4.6
|
11.1
|
0.4
|
|
OD2
|
A:ASP312
|
4.7
|
14.3
|
1.0
|
|
C
|
A:ASP312
|
4.7
|
7.1
|
1.0
|
|
OD1
|
B:ASP312
|
4.8
|
15.5
|
1.0
|
|
O
|
A:ASP312
|
4.8
|
10.2
|
1.0
|
|
C11
|
B:69Q502
|
4.9
|
10.2
|
0.4
|
|
CG1
|
A:VAL315
|
4.9
|
16.9
|
0.7
|
|
OH
|
A:TYR311
|
4.9
|
12.5
|
1.0
|
|
CG1
|
A:VAL315
|
5.0
|
11.6
|
0.3
|
|
CB
|
A:VAL315
|
5.0
|
14.0
|
0.7
|
|
Fluorine binding site 7 out
of 12 in 5i96
Go back to
Fluorine Binding Sites List in 5i96
Fluorine binding site 7 out
of 12 in the Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor.
 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 Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:27.4
occ:0.60
|
F31
|
B:69Q502
|
0.0
|
27.4
|
0.6
|
|
C30
|
B:69Q502
|
1.4
|
29.0
|
0.6
|
|
CD2
|
B:LEU320
|
2.0
|
36.0
|
0.4
|
|
CD1
|
B:LEU320
|
2.1
|
25.8
|
0.4
|
|
F33
|
B:69Q502
|
2.2
|
30.0
|
0.6
|
|
F32
|
B:69Q502
|
2.2
|
32.5
|
0.6
|
|
C18
|
B:69Q502
|
2.3
|
27.9
|
0.6
|
|
CG
|
B:LEU320
|
2.4
|
22.7
|
0.4
|
|
N19
|
B:69Q502
|
2.9
|
26.1
|
0.6
|
|
C20
|
B:69Q502
|
3.0
|
28.3
|
0.4
|
|
CD1
|
B:LEU320
|
3.1
|
24.1
|
0.6
|
|
C21
|
B:69Q502
|
3.3
|
26.1
|
0.4
|
|
CA
|
B:LEU320
|
3.3
|
18.9
|
0.4
|
|
N19
|
B:69Q502
|
3.3
|
27.5
|
0.4
|
|
C17
|
B:69Q502
|
3.3
|
27.5
|
0.6
|
|
CA
|
B:LEU320
|
3.4
|
16.7
|
0.6
|
|
CB
|
B:LEU320
|
3.4
|
18.1
|
0.4
|
|
CH2
|
B:TRP164
|
3.6
|
16.1
|
1.0
|
|
N
|
B:LEU320
|
3.7
|
17.1
|
0.6
|
|
CG2
|
B:ILE319
|
3.8
|
17.9
|
0.6
|
|
CB
|
B:LEU320
|
3.9
|
20.7
|
0.6
|
|
N
|
B:LEU320
|
3.9
|
18.9
|
0.4
|
|
C16
|
B:69Q502
|
3.9
|
27.1
|
0.4
|
|
C18
|
B:69Q502
|
3.9
|
27.0
|
0.4
|
|
C
|
B:ILE319
|
4.0
|
18.2
|
0.6
|
|
CG
|
B:LEU320
|
4.0
|
23.8
|
0.6
|
|
O
|
B:ILE319
|
4.0
|
20.1
|
0.6
|
|
C20
|
B:69Q502
|
4.1
|
28.3
|
0.6
|
|
CZ3
|
B:TRP164
|
4.2
|
21.4
|
1.0
|
|
C17
|
B:69Q502
|
4.2
|
28.6
|
0.4
|
|
CZ2
|
B:TRP164
|
4.4
|
15.2
|
1.0
|
|
F32
|
B:69Q502
|
4.5
|
31.4
|
0.4
|
|
C
|
B:LEU320
|
4.5
|
17.8
|
0.6
|
|
C
|
B:LEU320
|
4.5
|
19.1
|
0.4
|
|
C
|
B:ILE319
|
4.5
|
16.4
|
0.4
|
|
O
|
B:ILE319
|
4.5
|
15.1
|
0.4
|
|
C16
|
B:69Q502
|
4.5
|
27.8
|
0.6
|
|
CB
|
B:ILE319
|
4.6
|
13.0
|
0.6
|
|
O
|
B:LEU320
|
4.7
|
18.3
|
0.6
|
|
O
|
B:LEU320
|
4.7
|
20.7
|
0.4
|
|
OE1
|
B:GLN316
|
4.8
|
14.8
|
0.4
|
|
N08
|
B:69Q502
|
4.8
|
26.3
|
0.4
|
|
O
|
B:GLN316
|
4.9
|
15.8
|
0.6
|
|
C21
|
B:69Q502
|
4.9
|
27.4
|
0.6
|
|
C30
|
B:69Q502
|
4.9
|
27.1
|
0.4
|
|
CE1
|
B:PHE324
|
4.9
|
18.0
|
1.0
|
|
CA
|
B:ILE319
|
4.9
|
14.8
|
0.6
|
|
Fluorine binding site 8 out
of 12 in 5i96
Go back to
Fluorine Binding Sites List in 5i96
Fluorine binding site 8 out
of 12 in the Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor.
 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 Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:21.7
occ:0.40
|
F31
|
B:69Q502
|
0.0
|
21.7
|
0.4
|
|
C30
|
B:69Q502
|
1.4
|
27.1
|
0.4
|
|
O
|
B:HOH643
|
2.0
|
30.8
|
0.7
|
|
F32
|
B:69Q502
|
2.2
|
31.4
|
0.4
|
|
F33
|
B:69Q502
|
2.2
|
26.9
|
0.4
|
|
C18
|
B:69Q502
|
2.4
|
27.0
|
0.4
|
|
C20
|
B:69Q502
|
2.5
|
28.3
|
0.6
|
|
C17
|
B:69Q502
|
2.8
|
28.6
|
0.4
|
|
C21
|
B:69Q502
|
2.8
|
27.4
|
0.6
|
|
C24
|
B:69Q502
|
3.1
|
29.9
|
0.4
|
|
N19
|
B:69Q502
|
3.5
|
27.5
|
0.4
|
|
O25
|
B:69Q502
|
3.6
|
25.3
|
0.6
|
|
N19
|
B:69Q502
|
3.6
|
26.1
|
0.6
|
|
CD1
|
A:ILE319
|
3.7
|
23.5
|
0.7
|
|
CD2
|
A:LEU160
|
3.7
|
33.1
|
1.0
|
|
C12
|
B:69Q502
|
3.8
|
24.6
|
0.6
|
|
C12
|
B:69Q502
|
4.0
|
29.4
|
0.4
|
|
CD1
|
B:ILE319
|
4.0
|
17.0
|
0.4
|
|
C22
|
B:69Q502
|
4.0
|
30.7
|
0.6
|
|
C22
|
B:69Q502
|
4.1
|
30.3
|
0.4
|
|
CD2
|
B:LEU160
|
4.1
|
38.9
|
1.0
|
|
C24
|
B:69Q502
|
4.1
|
35.1
|
0.6
|
|
C16
|
B:69Q502
|
4.1
|
27.8
|
0.6
|
|
C16
|
B:69Q502
|
4.2
|
27.1
|
0.4
|
|
N06
|
B:69Q502
|
4.4
|
19.2
|
0.6
|
|
CD2
|
A:LEU298
|
4.4
|
18.9
|
0.6
|
|
N06
|
B:69Q502
|
4.5
|
25.2
|
0.4
|
|
CG2
|
B:ILE319
|
4.5
|
17.9
|
0.6
|
|
C23
|
B:69Q502
|
4.5
|
33.9
|
0.4
|
|
CD2
|
B:LEU298
|
4.6
|
37.9
|
1.0
|
|
C20
|
B:69Q502
|
4.6
|
28.3
|
0.4
|
|
C18
|
B:69Q502
|
4.7
|
27.9
|
0.6
|
|
CG1
|
A:ILE319
|
4.7
|
23.5
|
0.7
|
|
CG
|
A:LEU160
|
4.8
|
36.5
|
1.0
|
|
C17
|
B:69Q502
|
4.9
|
27.5
|
0.6
|
|
CG1
|
B:ILE319
|
4.9
|
19.1
|
0.4
|
|
C21
|
B:69Q502
|
4.9
|
26.1
|
0.4
|
|
N09
|
B:69Q502
|
4.9
|
24.2
|
0.6
|
|
CG2
|
A:ILE319
|
5.0
|
28.1
|
0.3
|
|
Fluorine binding site 9 out
of 12 in 5i96
Go back to
Fluorine Binding Sites List in 5i96
Fluorine binding site 9 out
of 12 in the Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor.
 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 Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:32.5
occ:0.60
|
F32
|
B:69Q502
|
0.0
|
32.5
|
0.6
|
|
C30
|
B:69Q502
|
1.3
|
29.0
|
0.6
|
|
CD2
|
B:LEU320
|
1.8
|
36.0
|
0.4
|
|
F33
|
B:69Q502
|
2.2
|
30.0
|
0.6
|
|
F31
|
B:69Q502
|
2.2
|
27.4
|
0.6
|
|
C18
|
B:69Q502
|
2.3
|
27.9
|
0.6
|
|
C21
|
B:69Q502
|
2.5
|
26.1
|
0.4
|
|
CG
|
B:LEU320
|
2.5
|
22.7
|
0.4
|
|
C17
|
B:69Q502
|
2.6
|
27.5
|
0.6
|
|
C20
|
B:69Q502
|
2.8
|
28.3
|
0.4
|
|
CD1
|
B:LEU320
|
2.8
|
25.8
|
0.4
|
|
OE1
|
B:GLN316
|
3.1
|
14.8
|
0.4
|
|
CD1
|
B:LEU320
|
3.2
|
24.1
|
0.6
|
|
C16
|
B:69Q502
|
3.5
|
27.1
|
0.4
|
|
N19
|
B:69Q502
|
3.6
|
26.1
|
0.6
|
|
CZ3
|
B:TRP306
|
3.7
|
15.1
|
1.0
|
|
OE1
|
B:GLN316
|
3.9
|
14.9
|
0.6
|
|
N19
|
B:69Q502
|
3.9
|
27.5
|
0.4
|
|
CB
|
B:LEU320
|
3.9
|
18.1
|
0.4
|
|
C16
|
B:69Q502
|
4.0
|
27.8
|
0.6
|
|
CD
|
B:GLN316
|
4.1
|
15.0
|
0.4
|
|
N08
|
B:69Q502
|
4.1
|
26.3
|
0.4
|
|
CD1
|
B:ILE170
|
4.2
|
16.9
|
0.5
|
|
O
|
B:GLN316
|
4.3
|
15.8
|
0.6
|
|
CB
|
B:LEU320
|
4.4
|
20.7
|
0.6
|
|
CE3
|
B:TRP306
|
4.4
|
13.5
|
1.0
|
|
CG
|
B:LEU320
|
4.4
|
23.8
|
0.6
|
|
C17
|
B:69Q502
|
4.5
|
28.6
|
0.4
|
|
CA
|
B:LEU320
|
4.5
|
16.7
|
0.6
|
|
CG1
|
B:VAL297
|
4.5
|
41.2
|
1.0
|
|
CD1
|
B:ILE170
|
4.5
|
13.9
|
0.5
|
|
C18
|
B:69Q502
|
4.6
|
27.0
|
0.4
|
|
CA
|
B:LEU320
|
4.6
|
18.9
|
0.4
|
|
C20
|
B:69Q502
|
4.6
|
28.3
|
0.6
|
|
N
|
B:LEU320
|
4.6
|
17.1
|
0.6
|
|
CH2
|
B:TRP306
|
4.7
|
13.9
|
1.0
|
|
CG2
|
B:ILE319
|
4.7
|
17.9
|
0.6
|
|
CG
|
B:GLN316
|
4.7
|
17.2
|
0.4
|
|
CG2
|
B:ILE168
|
4.8
|
17.2
|
1.0
|
|
C21
|
B:69Q502
|
4.9
|
27.4
|
0.6
|
|
N08
|
B:69Q502
|
4.9
|
16.9
|
0.6
|
|
CD
|
B:GLN316
|
5.0
|
13.8
|
0.6
|
|
CB
|
B:GLN316
|
5.0
|
14.4
|
0.6
|
|
Fluorine binding site 10 out
of 12 in 5i96
Go back to
Fluorine Binding Sites List in 5i96
Fluorine binding site 10 out
of 12 in the Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor.
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with Ag-221 (Enasidenib) Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:31.4
occ:0.40
|
F32
|
B:69Q502
|
0.0
|
31.4
|
0.4
|
|
C30
|
B:69Q502
|
1.3
|
27.1
|
0.4
|
|
C18
|
B:69Q502
|
2.1
|
27.0
|
0.4
|
|
F31
|
B:69Q502
|
2.2
|
21.7
|
0.4
|
|
F33
|
B:69Q502
|
2.2
|
26.9
|
0.4
|
|
C20
|
B:69Q502
|
2.5
|
28.3
|
0.6
|
|
CD2
|
B:LEU160
|
2.7
|
38.9
|
1.0
|
|
N19
|
B:69Q502
|
2.8
|
26.1
|
0.6
|
|
C17
|
B:69Q502
|
2.9
|
28.6
|
0.4
|
|
N19
|
B:69Q502
|
3.0
|
27.5
|
0.4
|
|
O
|
B:HOH643
|
3.1
|
30.8
|
0.7
|
|
CG2
|
B:ILE319
|
3.4
|
17.9
|
0.6
|
|
CD1
|
B:ILE319
|
3.4
|
17.0
|
0.4
|
|
C21
|
B:69Q502
|
3.4
|
27.4
|
0.6
|
|
CG1
|
B:ILE319
|
3.7
|
19.1
|
0.4
|
|
C18
|
B:69Q502
|
3.9
|
27.9
|
0.6
|
|
C16
|
B:69Q502
|
4.1
|
27.1
|
0.4
|
|
CG
|
B:LEU160
|
4.1
|
42.4
|
1.0
|
|
C20
|
B:69Q502
|
4.1
|
28.3
|
0.4
|
|
CD2
|
A:LEU298
|
4.2
|
18.9
|
0.6
|
|
CD1
|
A:LEU298
|
4.3
|
26.7
|
0.6
|
|
CD1
|
A:LEU298
|
4.3
|
20.7
|
0.4
|
|
C16
|
B:69Q502
|
4.4
|
27.8
|
0.6
|
|
F31
|
B:69Q502
|
4.5
|
27.4
|
0.6
|
|
CH2
|
B:TRP164
|
4.5
|
16.1
|
1.0
|
|
C17
|
B:69Q502
|
4.5
|
27.5
|
0.6
|
|
C21
|
B:69Q502
|
4.6
|
26.1
|
0.4
|
|
C30
|
B:69Q502
|
4.8
|
29.0
|
0.6
|
|
C24
|
B:69Q502
|
4.8
|
29.9
|
0.4
|
|
O
|
B:ILE319
|
4.9
|
20.1
|
0.6
|
|
CG
|
A:LEU298
|
4.9
|
19.9
|
0.6
|
|
CB
|
B:LEU160
|
4.9
|
36.0
|
1.0
|
|
CD1
|
B:LEU160
|
4.9
|
36.9
|
1.0
|
|
CB
|
B:ILE319
|
4.9
|
13.0
|
0.6
|
|
Reference:
K.Yen,
J.Travins,
F.Wang,
M.D.David,
E.Artin,
K.Straley,
A.Padyana,
S.Gross,
B.Delabarre,
E.Tobin,
Y.Chen,
R.Nagaraja,
S.Choe,
L.Jin,
Z.Konteatis,
G.Cianchetta,
J.O.Saunders,
F.G.Salituro,
C.Quivoron,
P.Opolon,
O.Bawa,
V.Saada,
A.Paci,
S.Broutin,
O.A.Bernard,
S.De Botton,
B.S.Marteyn,
M.Pilichowska,
Y.Xu,
C.Fang,
F.Jiang,
W.Wei,
S.Jin,
L.Silverman,
W.Liu,
H.Yang,
L.Dang,
M.Dorsch,
V.Penard-Lacronique,
S.A.Biller,
S.M.Su.
Ag-221, A First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations. Cancer Discov V. 7 478 2017.
ISSN: ESSN 2159-8290
PubMed: 28193778
DOI: 10.1158/2159-8290.CD-16-1034
Page generated: Sun Dec 13 12:24:23 2020
|
