Chlorine in PDB 7pjn: Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
Enzymatic activity of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
All present enzymatic activity of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B:
1.1.1.42;
Protein crystallography data
The structure of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B, PDB code: 7pjn
was solved by
R.Reinbold,
P.Rabe,
M.I.Abboud,
C.J.Schofield,
I.J.Clifton,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
55.36 /
2.45
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
80.18,
153.05,
164.01,
90,
90,
90
|
|
R / Rfree (%)
|
18.6 /
22.8
|
Other elements in 7pjn:
The structure of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B also contains other interesting chemical elements:
Chlorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Chlorine atom in the Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
(pdb code 7pjn). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the
Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B, PDB code: 7pjn:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Chlorine binding site 1 out
of 12 in 7pjn
Go back to
Chlorine Binding Sites List in 7pjn
Chlorine binding site 1 out
of 12 in the Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl601
b:67.2
occ:1.00
|
CL
|
A:7SU601
|
0.0
|
67.2
|
1.0
|
|
C20
|
A:7SU601
|
1.7
|
67.6
|
1.0
|
|
C21
|
A:7SU601
|
2.7
|
66.9
|
1.0
|
|
C19
|
A:7SU601
|
2.7
|
58.1
|
1.0
|
|
H16
|
A:7SU601
|
2.8
|
80.2
|
1.0
|
|
C18
|
A:7SU601
|
3.0
|
62.5
|
1.0
|
|
HG21
|
A:VAL281
|
3.1
|
76.0
|
1.0
|
|
C13
|
A:7SU601
|
3.4
|
64.1
|
1.0
|
|
O3
|
A:7SU601
|
3.5
|
56.9
|
1.0
|
|
C12
|
A:7SU601
|
3.6
|
62.7
|
1.0
|
|
N1
|
A:7SU601
|
3.7
|
62.0
|
1.0
|
|
HG21
|
A:VAL276
|
3.9
|
101.4
|
1.0
|
|
C22
|
A:7SU601
|
4.0
|
70.3
|
1.0
|
|
HG11
|
A:VAL281
|
4.0
|
75.6
|
1.0
|
|
C24
|
A:7SU601
|
4.0
|
60.5
|
1.0
|
|
CG2
|
A:VAL281
|
4.1
|
63.3
|
1.0
|
|
C14
|
A:7SU601
|
4.2
|
70.9
|
1.0
|
|
O2
|
A:7SU601
|
4.3
|
66.9
|
1.0
|
|
HG22
|
A:VAL281
|
4.3
|
76.0
|
1.0
|
|
HG23
|
A:VAL276
|
4.4
|
101.4
|
1.0
|
|
C23
|
A:7SU601
|
4.5
|
71.0
|
1.0
|
|
CG2
|
A:VAL276
|
4.5
|
84.5
|
1.0
|
|
HG23
|
A:VAL281
|
4.5
|
76.0
|
1.0
|
|
H5
|
A:7SU601
|
4.6
|
72.5
|
1.0
|
|
H12
|
A:7SU601
|
4.6
|
79.7
|
1.0
|
|
N
|
A:7SU601
|
4.7
|
60.9
|
1.0
|
|
HG22
|
A:VAL276
|
4.8
|
101.4
|
1.0
|
|
HD21
|
A:LEU120
|
4.8
|
76.9
|
1.0
|
|
CG1
|
A:VAL281
|
4.8
|
63.0
|
1.0
|
|
CB
|
A:VAL281
|
5.0
|
68.7
|
1.0
|
|
Chlorine binding site 2 out
of 12 in 7pjn
Go back to
Chlorine Binding Sites List in 7pjn
Chlorine binding site 2 out
of 12 in the Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl601
b:69.5
occ:1.00
|
CL1
|
A:7SU601
|
0.0
|
69.5
|
1.0
|
|
C22
|
A:7SU601
|
1.7
|
70.3
|
1.0
|
|
C21
|
A:7SU601
|
2.7
|
66.9
|
1.0
|
|
C23
|
A:7SU601
|
2.7
|
71.0
|
1.0
|
|
HG
|
A:LEU120
|
2.7
|
80.2
|
1.0
|
|
H16
|
A:7SU601
|
2.8
|
80.2
|
1.0
|
|
H17
|
A:7SU601
|
2.8
|
85.2
|
1.0
|
|
HE3
|
A:MET259
|
3.2
|
99.4
|
1.0
|
|
HG23
|
A:VAL121
|
3.5
|
78.0
|
1.0
|
|
HD21
|
A:LEU120
|
3.5
|
76.9
|
1.0
|
|
HE1
|
A:MET259
|
3.6
|
99.4
|
1.0
|
|
HG22
|
A:VAL121
|
3.6
|
78.0
|
1.0
|
|
CG
|
A:LEU120
|
3.6
|
66.9
|
1.0
|
|
HD11
|
A:LEU120
|
3.8
|
72.9
|
1.0
|
|
CE
|
A:MET259
|
3.8
|
82.8
|
1.0
|
|
CG2
|
A:VAL121
|
3.9
|
65.0
|
1.0
|
|
CD2
|
A:LEU120
|
3.9
|
64.1
|
1.0
|
|
C20
|
A:7SU601
|
4.0
|
67.6
|
1.0
|
|
C24
|
A:7SU601
|
4.0
|
60.5
|
1.0
|
|
HD23
|
A:LEU120
|
4.0
|
76.9
|
1.0
|
|
HG21
|
A:VAL121
|
4.1
|
78.0
|
1.0
|
|
CD1
|
A:LEU120
|
4.1
|
60.7
|
1.0
|
|
HD12
|
A:LEU120
|
4.2
|
72.9
|
1.0
|
|
HG2
|
A:MET259
|
4.3
|
86.6
|
1.0
|
|
O
|
A:LEU120
|
4.5
|
61.4
|
1.0
|
|
C19
|
A:7SU601
|
4.5
|
58.1
|
1.0
|
|
HE2
|
A:MET259
|
4.6
|
99.4
|
1.0
|
|
SD
|
A:MET259
|
4.7
|
88.6
|
1.0
|
|
CB
|
A:LEU120
|
4.8
|
65.1
|
1.0
|
|
HB3
|
A:LEU120
|
4.8
|
78.1
|
1.0
|
|
HD22
|
A:LEU120
|
4.9
|
76.9
|
1.0
|
|
C
|
A:LEU120
|
4.9
|
69.5
|
1.0
|
|
Chlorine binding site 3 out
of 12 in 7pjn
Go back to
Chlorine Binding Sites List in 7pjn
Chlorine binding site 3 out
of 12 in the Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl601
b:54.8
occ:1.00
|
CL2
|
A:7SU601
|
0.0
|
54.8
|
1.0
|
|
C24
|
A:7SU601
|
1.7
|
60.5
|
1.0
|
|
C23
|
A:7SU601
|
2.7
|
71.0
|
1.0
|
|
C19
|
A:7SU601
|
2.7
|
58.1
|
1.0
|
|
H17
|
A:7SU601
|
2.8
|
85.2
|
1.0
|
|
HZ3
|
A:TRP267
|
3.0
|
87.0
|
1.0
|
|
C18
|
A:7SU601
|
3.1
|
62.5
|
1.0
|
|
HZ2
|
A:TRP124
|
3.1
|
69.7
|
1.0
|
|
HB3
|
A:ALA258
|
3.2
|
73.9
|
1.0
|
|
H9
|
A:7SU601
|
3.2
|
69.1
|
1.0
|
|
HH2
|
A:TRP124
|
3.3
|
77.0
|
1.0
|
|
N1
|
A:7SU601
|
3.4
|
62.0
|
1.0
|
|
HH2
|
A:TRP267
|
3.5
|
88.7
|
1.0
|
|
HB1
|
A:ALA258
|
3.5
|
73.9
|
1.0
|
|
HG3
|
A:MET259
|
3.6
|
86.6
|
1.0
|
|
HG2
|
A:MET259
|
3.7
|
86.6
|
1.0
|
|
CZ3
|
A:TRP267
|
3.7
|
72.5
|
1.0
|
|
CZ2
|
A:TRP124
|
3.8
|
58.0
|
1.0
|
|
CB
|
A:ALA258
|
3.8
|
61.6
|
1.0
|
|
C11
|
A:7SU601
|
3.8
|
57.6
|
1.0
|
|
CH2
|
A:TRP124
|
3.9
|
64.2
|
1.0
|
|
C22
|
A:7SU601
|
4.0
|
70.3
|
1.0
|
|
C13
|
A:7SU601
|
4.0
|
64.1
|
1.0
|
|
CH2
|
A:TRP267
|
4.0
|
73.9
|
1.0
|
|
C20
|
A:7SU601
|
4.0
|
67.6
|
1.0
|
|
H7
|
A:7SU601
|
4.0
|
75.9
|
1.0
|
|
HG13
|
A:VAL255
|
4.1
|
98.5
|
1.0
|
|
CG
|
A:MET259
|
4.1
|
72.2
|
1.0
|
|
HA
|
A:VAL255
|
4.2
|
93.1
|
1.0
|
|
HB2
|
A:ALA258
|
4.3
|
73.9
|
1.0
|
|
N
|
A:7SU601
|
4.5
|
60.9
|
1.0
|
|
C9
|
A:7SU601
|
4.5
|
61.3
|
1.0
|
|
O2
|
A:7SU601
|
4.5
|
66.9
|
1.0
|
|
C21
|
A:7SU601
|
4.5
|
66.9
|
1.0
|
|
O
|
A:VAL255
|
4.6
|
75.9
|
1.0
|
|
C12
|
A:7SU601
|
4.7
|
62.7
|
1.0
|
|
C10
|
A:7SU601
|
4.7
|
63.3
|
1.0
|
|
H
|
A:MET259
|
4.7
|
84.3
|
1.0
|
|
C14
|
A:7SU601
|
4.7
|
70.9
|
1.0
|
|
N
|
A:MET259
|
4.7
|
70.3
|
1.0
|
|
HA
|
A:MET259
|
4.8
|
86.3
|
1.0
|
|
HG21
|
A:VAL121
|
4.8
|
78.0
|
1.0
|
|
HG22
|
A:VAL255
|
4.9
|
88.9
|
1.0
|
|
C
|
A:ALA258
|
4.9
|
68.7
|
1.0
|
|
H8
|
A:7SU601
|
5.0
|
75.9
|
1.0
|
|
CA
|
A:ALA258
|
5.0
|
90.2
|
1.0
|
|
CE3
|
A:TRP267
|
5.0
|
58.8
|
1.0
|
|
Chlorine binding site 4 out
of 12 in 7pjn
Go back to
Chlorine Binding Sites List in 7pjn
Chlorine binding site 4 out
of 12 in the Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:66.0
occ:1.00
|
CL
|
B:7SU601
|
0.0
|
66.0
|
1.0
|
|
C20
|
B:7SU601
|
1.7
|
61.1
|
1.0
|
|
C21
|
B:7SU601
|
2.7
|
60.8
|
1.0
|
|
C19
|
B:7SU601
|
2.7
|
61.2
|
1.0
|
|
H16
|
B:7SU601
|
2.8
|
72.9
|
1.0
|
|
C18
|
B:7SU601
|
3.0
|
61.0
|
1.0
|
|
HG21
|
B:VAL281
|
3.0
|
72.2
|
1.0
|
|
H16
|
C:7SU601
|
3.0
|
84.4
|
1.0
|
|
CL
|
C:7SU601
|
3.2
|
68.7
|
1.0
|
|
C13
|
B:7SU601
|
3.3
|
71.1
|
1.0
|
|
O3
|
B:7SU601
|
3.4
|
59.1
|
1.0
|
|
C12
|
B:7SU601
|
3.5
|
60.7
|
1.0
|
|
N1
|
B:7SU601
|
3.8
|
70.8
|
1.0
|
|
C21
|
C:7SU601
|
3.8
|
70.4
|
1.0
|
|
HG11
|
B:VAL281
|
3.8
|
76.0
|
1.0
|
|
C22
|
B:7SU601
|
4.0
|
74.5
|
1.0
|
|
C20
|
C:7SU601
|
4.0
|
69.2
|
1.0
|
|
C24
|
B:7SU601
|
4.0
|
67.8
|
1.0
|
|
CG2
|
B:VAL281
|
4.0
|
60.1
|
1.0
|
|
HG21
|
C:VAL281
|
4.1
|
89.2
|
1.0
|
|
C14
|
B:7SU601
|
4.2
|
73.5
|
1.0
|
|
HG22
|
C:VAL281
|
4.3
|
89.2
|
1.0
|
|
HG22
|
B:VAL281
|
4.3
|
72.2
|
1.0
|
|
HG11
|
B:VAL276
|
4.3
|
84.8
|
1.0
|
|
HG12
|
B:VAL276
|
4.3
|
84.8
|
1.0
|
|
O2
|
B:7SU601
|
4.4
|
66.4
|
1.0
|
|
HG23
|
B:VAL281
|
4.4
|
72.2
|
1.0
|
|
N
|
B:7SU601
|
4.5
|
52.6
|
1.0
|
|
C23
|
B:7SU601
|
4.5
|
75.8
|
1.0
|
|
H5
|
B:7SU601
|
4.6
|
71.4
|
1.0
|
|
CG2
|
C:VAL281
|
4.6
|
74.3
|
1.0
|
|
CG1
|
B:VAL281
|
4.7
|
63.3
|
1.0
|
|
CG1
|
B:VAL276
|
4.8
|
70.6
|
1.0
|
|
CB
|
B:VAL281
|
4.8
|
56.7
|
1.0
|
|
HD21
|
B:LEU120
|
4.8
|
93.3
|
1.0
|
|
HB
|
B:VAL281
|
4.9
|
68.0
|
1.0
|
|
HG11
|
C:VAL281
|
4.9
|
108.3
|
1.0
|
|
C22
|
C:7SU601
|
4.9
|
61.9
|
1.0
|
|
HB
|
B:VAL276
|
5.0
|
85.0
|
1.0
|
|
Chlorine binding site 5 out
of 12 in 7pjn
Go back to
Chlorine Binding Sites List in 7pjn
Chlorine binding site 5 out
of 12 in the Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:69.2
occ:1.00
|
CL1
|
B:7SU601
|
0.0
|
69.2
|
1.0
|
|
C22
|
B:7SU601
|
1.7
|
74.5
|
1.0
|
|
C21
|
B:7SU601
|
2.7
|
60.8
|
1.0
|
|
C23
|
B:7SU601
|
2.7
|
75.8
|
1.0
|
|
H16
|
B:7SU601
|
2.8
|
72.9
|
1.0
|
|
H17
|
B:7SU601
|
2.9
|
91.0
|
1.0
|
|
HG
|
B:LEU120
|
2.9
|
92.5
|
1.0
|
|
HG22
|
B:VAL121
|
3.4
|
80.8
|
1.0
|
|
HG23
|
B:VAL121
|
3.4
|
80.8
|
1.0
|
|
HD21
|
B:LEU120
|
3.5
|
93.3
|
1.0
|
|
HE2
|
B:MET259
|
3.5
|
90.6
|
1.0
|
|
HD23
|
B:LEU120
|
3.5
|
93.3
|
1.0
|
|
CG
|
B:LEU120
|
3.7
|
77.0
|
1.0
|
|
CG2
|
B:VAL121
|
3.7
|
67.4
|
1.0
|
|
CD2
|
B:LEU120
|
3.7
|
77.8
|
1.0
|
|
HD11
|
C:LEU120
|
3.8
|
96.4
|
1.0
|
|
HG21
|
B:VAL121
|
3.9
|
80.8
|
1.0
|
|
C20
|
B:7SU601
|
4.0
|
61.1
|
1.0
|
|
C24
|
B:7SU601
|
4.0
|
67.8
|
1.0
|
|
CE
|
B:MET259
|
4.2
|
75.5
|
1.0
|
|
CL1
|
C:7SU601
|
4.2
|
62.7
|
1.0
|
|
HE3
|
B:MET259
|
4.2
|
90.6
|
1.0
|
|
HD11
|
B:LEU120
|
4.3
|
84.0
|
1.0
|
|
HD12
|
C:LEU120
|
4.3
|
96.4
|
1.0
|
|
HG11
|
C:VAL281
|
4.4
|
108.3
|
1.0
|
|
H16
|
C:7SU601
|
4.4
|
84.4
|
1.0
|
|
HG13
|
C:VAL281
|
4.5
|
108.3
|
1.0
|
|
CD1
|
C:LEU120
|
4.5
|
80.3
|
1.0
|
|
C19
|
B:7SU601
|
4.5
|
61.2
|
1.0
|
|
SD
|
B:MET259
|
4.5
|
79.2
|
1.0
|
|
CD1
|
B:LEU120
|
4.5
|
70.0
|
1.0
|
|
O
|
B:LEU120
|
4.5
|
67.5
|
1.0
|
|
HB3
|
B:LEU120
|
4.6
|
78.7
|
1.0
|
|
HG2
|
B:MET259
|
4.6
|
85.8
|
1.0
|
|
HD22
|
B:LEU120
|
4.7
|
93.3
|
1.0
|
|
CB
|
B:LEU120
|
4.7
|
65.6
|
1.0
|
|
HG
|
C:LEU120
|
4.7
|
86.6
|
1.0
|
|
HH2
|
B:TRP124
|
4.8
|
79.0
|
1.0
|
|
HD12
|
B:LEU120
|
4.8
|
84.0
|
1.0
|
|
CG1
|
C:VAL281
|
4.9
|
90.3
|
1.0
|
|
C
|
B:LEU120
|
4.9
|
70.6
|
1.0
|
|
HD21
|
C:LEU120
|
5.0
|
92.2
|
1.0
|
|
Chlorine binding site 6 out
of 12 in 7pjn
Go back to
Chlorine Binding Sites List in 7pjn
Chlorine binding site 6 out
of 12 in the Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:63.0
occ:1.00
|
CL2
|
B:7SU601
|
0.0
|
63.0
|
1.0
|
|
C24
|
B:7SU601
|
1.7
|
67.8
|
1.0
|
|
C23
|
B:7SU601
|
2.7
|
75.8
|
1.0
|
|
C19
|
B:7SU601
|
2.7
|
61.2
|
1.0
|
|
H17
|
B:7SU601
|
2.8
|
91.0
|
1.0
|
|
HZ3
|
B:TRP267
|
2.8
|
64.7
|
1.0
|
|
H9
|
B:7SU601
|
3.0
|
63.5
|
1.0
|
|
C18
|
B:7SU601
|
3.1
|
61.0
|
1.0
|
|
HH2
|
B:TRP267
|
3.2
|
75.1
|
1.0
|
|
HE3
|
B:MET259
|
3.3
|
90.6
|
1.0
|
|
HB3
|
B:ALA258
|
3.3
|
79.4
|
1.0
|
|
N1
|
B:7SU601
|
3.4
|
70.8
|
1.0
|
|
HZ2
|
B:TRP124
|
3.5
|
73.1
|
1.0
|
|
HH2
|
B:TRP124
|
3.6
|
79.0
|
1.0
|
|
CZ3
|
B:TRP267
|
3.6
|
53.9
|
1.0
|
|
HB1
|
B:ALA258
|
3.6
|
79.4
|
1.0
|
|
C11
|
B:7SU601
|
3.6
|
53.0
|
1.0
|
|
HG13
|
B:VAL255
|
3.7
|
96.0
|
1.0
|
|
CH2
|
B:TRP267
|
3.7
|
62.5
|
1.0
|
|
HG2
|
B:MET259
|
3.8
|
85.8
|
1.0
|
|
HG3
|
B:MET259
|
3.8
|
85.8
|
1.0
|
|
CB
|
B:ALA258
|
3.9
|
66.1
|
1.0
|
|
H7
|
B:7SU601
|
3.9
|
69.5
|
1.0
|
|
C22
|
B:7SU601
|
4.0
|
74.5
|
1.0
|
|
C20
|
B:7SU601
|
4.0
|
61.1
|
1.0
|
|
C13
|
B:7SU601
|
4.0
|
71.1
|
1.0
|
|
HA
|
B:VAL255
|
4.0
|
89.4
|
1.0
|
|
CZ2
|
B:TRP124
|
4.1
|
60.9
|
1.0
|
|
CH2
|
B:TRP124
|
4.2
|
65.8
|
1.0
|
|
CG
|
B:MET259
|
4.2
|
71.5
|
1.0
|
|
CE
|
B:MET259
|
4.2
|
75.5
|
1.0
|
|
C9
|
B:7SU601
|
4.3
|
60.7
|
1.0
|
|
HG22
|
B:VAL255
|
4.4
|
91.7
|
1.0
|
|
N
|
B:7SU601
|
4.4
|
52.6
|
1.0
|
|
HB2
|
B:ALA258
|
4.4
|
79.4
|
1.0
|
|
O
|
B:VAL255
|
4.4
|
79.7
|
1.0
|
|
O2
|
B:7SU601
|
4.4
|
66.4
|
1.0
|
|
C10
|
B:7SU601
|
4.5
|
57.9
|
1.0
|
|
C21
|
B:7SU601
|
4.5
|
60.8
|
1.0
|
|
HE2
|
B:MET259
|
4.6
|
90.6
|
1.0
|
|
CG1
|
B:VAL255
|
4.6
|
80.0
|
1.0
|
|
H6
|
B:7SU601
|
4.7
|
69.5
|
1.0
|
|
C12
|
B:7SU601
|
4.7
|
60.7
|
1.0
|
|
C14
|
B:7SU601
|
4.7
|
73.5
|
1.0
|
|
HE1
|
B:MET259
|
4.7
|
90.6
|
1.0
|
|
CE3
|
B:TRP267
|
4.8
|
53.4
|
1.0
|
|
CA
|
B:VAL255
|
4.8
|
74.5
|
1.0
|
|
H
|
B:MET259
|
4.9
|
92.7
|
1.0
|
|
HG21
|
B:VAL121
|
4.9
|
80.8
|
1.0
|
|
HG11
|
B:VAL255
|
4.9
|
96.0
|
1.0
|
|
N
|
B:MET259
|
5.0
|
77.3
|
1.0
|
|
Chlorine binding site 7 out
of 12 in 7pjn
Go back to
Chlorine Binding Sites List in 7pjn
Chlorine binding site 7 out
of 12 in the Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl601
b:68.7
occ:1.00
|
CL
|
C:7SU601
|
0.0
|
68.7
|
1.0
|
|
C20
|
C:7SU601
|
1.7
|
69.2
|
1.0
|
|
C19
|
C:7SU601
|
2.7
|
64.2
|
1.0
|
|
C21
|
C:7SU601
|
2.7
|
70.4
|
1.0
|
|
H16
|
C:7SU601
|
2.8
|
84.4
|
1.0
|
|
C18
|
C:7SU601
|
3.0
|
62.5
|
1.0
|
|
HG21
|
C:VAL281
|
3.2
|
89.2
|
1.0
|
|
CL
|
B:7SU601
|
3.2
|
66.0
|
1.0
|
|
C13
|
C:7SU601
|
3.4
|
67.2
|
1.0
|
|
HG11
|
B:VAL276
|
3.5
|
84.8
|
1.0
|
|
HG21
|
B:VAL276
|
3.6
|
93.4
|
1.0
|
|
O3
|
C:7SU601
|
3.6
|
65.3
|
1.0
|
|
N1
|
C:7SU601
|
3.7
|
60.8
|
1.0
|
|
C12
|
C:7SU601
|
3.7
|
65.7
|
1.0
|
|
C22
|
C:7SU601
|
4.0
|
61.9
|
1.0
|
|
C24
|
C:7SU601
|
4.0
|
60.4
|
1.0
|
|
CG2
|
C:VAL281
|
4.1
|
74.3
|
1.0
|
|
HG21
|
B:VAL281
|
4.2
|
72.2
|
1.0
|
|
C14
|
C:7SU601
|
4.2
|
68.4
|
1.0
|
|
H16
|
B:7SU601
|
4.3
|
72.9
|
1.0
|
|
HB
|
B:VAL276
|
4.3
|
85.0
|
1.0
|
|
HG23
|
C:VAL281
|
4.3
|
89.2
|
1.0
|
|
CG1
|
B:VAL276
|
4.4
|
70.6
|
1.0
|
|
O2
|
C:7SU601
|
4.4
|
61.6
|
1.0
|
|
HG22
|
C:VAL281
|
4.4
|
89.2
|
1.0
|
|
HG22
|
B:VAL281
|
4.4
|
72.2
|
1.0
|
|
C23
|
C:7SU601
|
4.5
|
63.2
|
1.0
|
|
C20
|
B:7SU601
|
4.5
|
61.1
|
1.0
|
|
CG2
|
B:VAL276
|
4.5
|
77.8
|
1.0
|
|
HG11
|
C:VAL281
|
4.5
|
108.3
|
1.0
|
|
HG12
|
B:VAL276
|
4.6
|
84.8
|
1.0
|
|
CB
|
B:VAL276
|
4.6
|
70.9
|
1.0
|
|
H5
|
C:7SU601
|
4.7
|
84.2
|
1.0
|
|
N
|
C:7SU601
|
4.7
|
62.3
|
1.0
|
|
CG2
|
B:VAL281
|
4.8
|
60.1
|
1.0
|
|
C21
|
B:7SU601
|
4.8
|
60.8
|
1.0
|
|
HG23
|
B:VAL276
|
5.0
|
93.4
|
1.0
|
|
Chlorine binding site 8 out
of 12 in 7pjn
Go back to
Chlorine Binding Sites List in 7pjn
Chlorine binding site 8 out
of 12 in the Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl601
b:62.7
occ:1.00
|
CL1
|
C:7SU601
|
0.0
|
62.7
|
1.0
|
|
C22
|
C:7SU601
|
1.7
|
61.9
|
1.0
|
|
C21
|
C:7SU601
|
2.7
|
70.4
|
1.0
|
|
C23
|
C:7SU601
|
2.7
|
63.2
|
1.0
|
|
H16
|
C:7SU601
|
2.8
|
84.4
|
1.0
|
|
H17
|
C:7SU601
|
2.9
|
75.8
|
1.0
|
|
HE3
|
C:MET259
|
3.0
|
73.6
|
1.0
|
|
HG
|
C:LEU120
|
3.0
|
86.6
|
1.0
|
|
H16
|
B:7SU601
|
3.2
|
72.9
|
1.0
|
|
HD21
|
C:LEU120
|
3.4
|
92.2
|
1.0
|
|
HD11
|
B:LEU120
|
3.6
|
84.0
|
1.0
|
|
HG23
|
C:VAL121
|
3.7
|
78.1
|
1.0
|
|
HD23
|
C:LEU120
|
3.8
|
92.2
|
1.0
|
|
CG
|
C:LEU120
|
3.8
|
72.2
|
1.0
|
|
CE
|
C:MET259
|
3.8
|
61.3
|
1.0
|
|
HG13
|
B:VAL281
|
3.8
|
76.0
|
1.0
|
|
CD2
|
C:LEU120
|
3.9
|
76.8
|
1.0
|
|
C20
|
C:7SU601
|
4.0
|
69.2
|
1.0
|
|
C24
|
C:7SU601
|
4.0
|
60.4
|
1.0
|
|
HE1
|
C:MET259
|
4.0
|
73.6
|
1.0
|
|
HG22
|
C:VAL121
|
4.1
|
78.1
|
1.0
|
|
HG11
|
B:VAL281
|
4.1
|
76.0
|
1.0
|
|
CL1
|
B:7SU601
|
4.2
|
69.2
|
1.0
|
|
CG2
|
C:VAL121
|
4.2
|
65.1
|
1.0
|
|
HD11
|
C:LEU120
|
4.3
|
96.4
|
1.0
|
|
C21
|
B:7SU601
|
4.3
|
60.8
|
1.0
|
|
HG2
|
C:MET259
|
4.4
|
83.1
|
1.0
|
|
HD21
|
B:LEU120
|
4.4
|
93.3
|
1.0
|
|
CG1
|
B:VAL281
|
4.4
|
63.3
|
1.0
|
|
HG21
|
C:VAL121
|
4.4
|
78.1
|
1.0
|
|
C19
|
C:7SU601
|
4.5
|
64.2
|
1.0
|
|
CD1
|
C:LEU120
|
4.5
|
80.3
|
1.0
|
|
SD
|
C:MET259
|
4.5
|
57.7
|
1.0
|
|
CD1
|
B:LEU120
|
4.5
|
70.0
|
1.0
|
|
HE2
|
C:MET259
|
4.5
|
73.6
|
1.0
|
|
HD12
|
C:LEU120
|
4.7
|
96.4
|
1.0
|
|
HG
|
B:LEU120
|
4.7
|
92.5
|
1.0
|
|
HG11
|
C:VAL281
|
4.7
|
108.3
|
1.0
|
|
HD12
|
B:LEU120
|
4.8
|
84.0
|
1.0
|
|
HD22
|
C:LEU120
|
4.8
|
92.2
|
1.0
|
|
HB3
|
C:LEU120
|
4.8
|
86.6
|
1.0
|
|
C22
|
B:7SU601
|
4.8
|
74.5
|
1.0
|
|
HG12
|
B:VAL281
|
4.9
|
76.0
|
1.0
|
|
CB
|
C:LEU120
|
4.9
|
72.2
|
1.0
|
|
O
|
C:LEU120
|
5.0
|
68.5
|
1.0
|
|
Chlorine binding site 9 out
of 12 in 7pjn
Go back to
Chlorine Binding Sites List in 7pjn
Chlorine binding site 9 out
of 12 in the Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 9 of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl601
b:58.5
occ:1.00
|
CL2
|
C:7SU601
|
0.0
|
58.5
|
1.0
|
|
C24
|
C:7SU601
|
1.7
|
60.4
|
1.0
|
|
C23
|
C:7SU601
|
2.7
|
63.2
|
1.0
|
|
C19
|
C:7SU601
|
2.7
|
64.2
|
1.0
|
|
H17
|
C:7SU601
|
2.8
|
75.8
|
1.0
|
|
HZ3
|
C:TRP267
|
3.0
|
78.6
|
1.0
|
|
HH2
|
C:TRP267
|
3.0
|
74.6
|
1.0
|
|
C18
|
C:7SU601
|
3.0
|
62.5
|
1.0
|
|
H9
|
C:7SU601
|
3.2
|
78.2
|
1.0
|
|
HG3
|
C:MET259
|
3.3
|
83.1
|
1.0
|
|
N1
|
C:7SU601
|
3.4
|
60.8
|
1.0
|
|
HB1
|
C:ALA258
|
3.4
|
68.7
|
1.0
|
|
HZ2
|
C:TRP124
|
3.5
|
80.6
|
1.0
|
|
HH2
|
C:TRP124
|
3.5
|
74.7
|
1.0
|
|
CZ3
|
C:TRP267
|
3.7
|
65.5
|
1.0
|
|
HG2
|
C:MET259
|
3.7
|
83.1
|
1.0
|
|
CH2
|
C:TRP267
|
3.7
|
62.2
|
1.0
|
|
HB3
|
C:ALA258
|
3.7
|
68.7
|
1.0
|
|
C11
|
C:7SU601
|
3.8
|
65.2
|
1.0
|
|
HG13
|
C:VAL255
|
3.8
|
70.0
|
1.0
|
|
CG
|
C:MET259
|
3.9
|
69.3
|
1.0
|
|
C13
|
C:7SU601
|
4.0
|
67.2
|
1.0
|
|
C22
|
C:7SU601
|
4.0
|
61.9
|
1.0
|
|
C20
|
C:7SU601
|
4.0
|
69.2
|
1.0
|
|
CB
|
C:ALA258
|
4.0
|
57.2
|
1.0
|
|
HA
|
C:VAL255
|
4.0
|
66.4
|
1.0
|
|
H7
|
C:7SU601
|
4.1
|
76.7
|
1.0
|
|
CZ2
|
C:TRP124
|
4.1
|
67.2
|
1.0
|
|
CH2
|
C:TRP124
|
4.2
|
62.3
|
1.0
|
|
O
|
C:VAL255
|
4.3
|
67.3
|
1.0
|
|
O2
|
C:7SU601
|
4.4
|
61.6
|
1.0
|
|
N
|
C:7SU601
|
4.5
|
62.3
|
1.0
|
|
HB2
|
C:ALA258
|
4.5
|
68.7
|
1.0
|
|
C9
|
C:7SU601
|
4.5
|
69.0
|
1.0
|
|
C21
|
C:7SU601
|
4.5
|
70.4
|
1.0
|
|
SD
|
C:MET259
|
4.5
|
57.7
|
1.0
|
|
HG22
|
C:VAL255
|
4.6
|
71.4
|
1.0
|
|
C14
|
C:7SU601
|
4.6
|
68.4
|
1.0
|
|
C12
|
C:7SU601
|
4.7
|
65.7
|
1.0
|
|
C10
|
C:7SU601
|
4.7
|
63.9
|
1.0
|
|
CG1
|
C:VAL255
|
4.8
|
58.3
|
1.0
|
|
H
|
C:MET259
|
4.8
|
72.3
|
1.0
|
|
CA
|
C:VAL255
|
4.9
|
55.4
|
1.0
|
|
N
|
C:MET259
|
4.9
|
60.2
|
1.0
|
|
H6
|
C:7SU601
|
4.9
|
76.7
|
1.0
|
|
CE3
|
C:TRP267
|
5.0
|
59.1
|
1.0
|
|
HA
|
C:MET259
|
5.0
|
74.7
|
1.0
|
|
CZ2
|
C:TRP267
|
5.0
|
66.1
|
1.0
|
|
Chlorine binding site 10 out
of 12 in 7pjn
Go back to
Chlorine Binding Sites List in 7pjn
Chlorine binding site 10 out
of 12 in the Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 10 of Crystal Structure of Ivosidenib-Resistant IDH1 Variant R132C S280F in Complex with Nadph and Inhibitor Ds-1001B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl601
b:86.2
occ:1.00
|
CL
|
D:7SU601
|
0.0
|
86.2
|
1.0
|
|
C20
|
D:7SU601
|
1.7
|
67.2
|
1.0
|
|
C19
|
D:7SU601
|
2.7
|
67.3
|
1.0
|
|
C21
|
D:7SU601
|
2.7
|
65.4
|
1.0
|
|
H16
|
D:7SU601
|
2.8
|
78.4
|
1.0
|
|
C18
|
D:7SU601
|
3.0
|
64.3
|
1.0
|
|
C13
|
D:7SU601
|
3.3
|
73.0
|
1.0
|
|
O3
|
D:7SU601
|
3.4
|
69.7
|
1.0
|
|
HG11
|
D:VAL281
|
3.6
|
99.4
|
1.0
|
|
C12
|
D:7SU601
|
3.6
|
68.7
|
1.0
|
|
N1
|
D:7SU601
|
3.7
|
63.0
|
1.0
|
|
C22
|
D:7SU601
|
4.0
|
64.0
|
1.0
|
|
C24
|
D:7SU601
|
4.0
|
65.0
|
1.0
|
|
HG13
|
D:VAL281
|
4.1
|
99.4
|
1.0
|
|
C14
|
D:7SU601
|
4.2
|
73.1
|
1.0
|
|
CG1
|
D:VAL281
|
4.3
|
82.8
|
1.0
|
|
O2
|
D:7SU601
|
4.4
|
70.2
|
1.0
|
|
C23
|
D:7SU601
|
4.5
|
63.4
|
1.0
|
|
HG21
|
D:VAL281
|
4.5
|
112.7
|
1.0
|
|
N
|
D:7SU601
|
4.7
|
79.2
|
1.0
|
|
HG12
|
D:VAL281
|
4.8
|
99.4
|
1.0
|
|
H5
|
D:7SU601
|
4.8
|
87.4
|
1.0
|
|
HD21
|
D:LEU120
|
4.9
|
102.5
|
1.0
|
|
Reference:
R.Reinbold,
I.C.Hvinden,
P.Rabe,
R.A.Herold,
A.Finch,
J.Wood,
M.Morgan,
M.Staudt,
I.J.Clifton,
F.A.Armstrong,
J.S.O.Mccullagh,
J.Redmond,
C.Bardella,
M.I.Abboud,
C.J.Schofield.
Resistance to the Isocitrate Dehydrogenase 1 Mutant Inhibitor Ivosidenib Can Be Overcome By Alternative Dimer-Interface Binding Inhibitors. Nat Commun V. 13 4785 2022.
ISSN: ESSN 2041-1723
PubMed: 35970853
DOI: 10.1038/S41467-022-32436-4
Page generated: Tue Jul 30 02:32:55 2024
|
