Chlorine in PDB 4yz9: Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A)
Enzymatic activity of Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A)
All present enzymatic activity of Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A):
2.7.11.1;
Protein crystallography data
The structure of Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A), PDB code: 4yz9
was solved by
N.O.Concha,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
29.18 /
2.46
|
|
Space group
|
P 21 21 2
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
244.004,
77.767,
88.313,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
23.5 /
28.3
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A)
(pdb code 4yz9). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the
Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A), PDB code: 4yz9:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
Chlorine binding site 1 out
of 6 in 4yz9
Go back to
Chlorine Binding Sites List in 4yz9
Chlorine binding site 1 out
of 6 in the Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A)
 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 Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl1001
b:90.0
occ:1.00
|
CL1
|
A:4K71001
|
0.0
|
90.0
|
1.0
|
|
C11
|
A:4K71001
|
1.7
|
43.3
|
1.0
|
|
C12
|
A:4K71001
|
2.7
|
50.4
|
1.0
|
|
C6
|
A:4K71001
|
2.7
|
53.0
|
1.0
|
|
H6
|
A:4K71001
|
2.9
|
63.6
|
1.0
|
|
HG22
|
A:ILE709
|
3.0
|
44.8
|
1.0
|
|
HD11
|
A:LEU679
|
3.0
|
49.2
|
1.0
|
|
CL2
|
A:4K71001
|
3.1
|
58.6
|
1.0
|
|
H2
|
A:4K71001
|
3.2
|
59.7
|
1.0
|
|
HG13
|
A:VAL625
|
3.4
|
41.3
|
1.0
|
|
HA
|
A:SER710
|
3.4
|
50.6
|
1.0
|
|
HD21
|
A:LEU679
|
3.6
|
41.7
|
1.0
|
|
CD1
|
A:LEU679
|
3.9
|
41.0
|
1.0
|
|
CG2
|
A:ILE709
|
3.9
|
37.3
|
1.0
|
|
H24
|
A:4K71001
|
3.9
|
60.6
|
1.0
|
|
HD13
|
A:LEU679
|
3.9
|
49.2
|
1.0
|
|
O
|
A:ILE709
|
3.9
|
37.6
|
1.0
|
|
HG21
|
A:ILE709
|
4.0
|
44.8
|
1.0
|
|
H
|
A:ASP711
|
4.0
|
49.3
|
1.0
|
|
C7
|
A:4K71001
|
4.0
|
58.8
|
1.0
|
|
C5
|
A:4K71001
|
4.0
|
36.9
|
1.0
|
|
HG22
|
A:ILE626
|
4.1
|
47.5
|
1.0
|
|
CA
|
A:SER710
|
4.1
|
42.1
|
1.0
|
|
CG1
|
A:VAL625
|
4.2
|
34.4
|
1.0
|
|
N
|
A:ASP711
|
4.2
|
41.1
|
1.0
|
|
C
|
A:ILE709
|
4.2
|
37.4
|
1.0
|
|
C2
|
A:4K71001
|
4.2
|
49.8
|
1.0
|
|
C
|
A:SER710
|
4.3
|
39.9
|
1.0
|
|
HG11
|
A:VAL625
|
4.3
|
41.3
|
1.0
|
|
N
|
A:SER710
|
4.3
|
38.0
|
1.0
|
|
HB
|
A:ILE709
|
4.3
|
41.7
|
1.0
|
|
HG12
|
A:VAL625
|
4.3
|
41.3
|
1.0
|
|
CD2
|
A:LEU679
|
4.4
|
34.8
|
1.0
|
|
HD22
|
A:LEU679
|
4.4
|
41.7
|
1.0
|
|
HB2
|
A:ASP711
|
4.4
|
60.7
|
1.0
|
|
HD12
|
A:LEU679
|
4.5
|
49.2
|
1.0
|
|
HD2
|
A:HIS686
|
4.5
|
43.8
|
1.0
|
|
HG23
|
A:ILE709
|
4.5
|
44.8
|
1.0
|
|
C10
|
A:4K71001
|
4.5
|
55.7
|
1.0
|
|
CB
|
A:ILE709
|
4.7
|
34.8
|
1.0
|
|
H22
|
A:4K71001
|
4.7
|
60.6
|
1.0
|
|
C22
|
A:4K71001
|
4.7
|
50.5
|
1.0
|
|
O
|
A:HOH1128
|
4.7
|
48.5
|
1.0
|
|
CG
|
A:LEU679
|
4.7
|
44.4
|
1.0
|
|
HE2
|
A:HIS686
|
4.8
|
52.3
|
1.0
|
|
H
|
A:ILE626
|
4.8
|
45.6
|
1.0
|
|
H
|
A:SER710
|
4.9
|
45.7
|
1.0
|
|
HD21
|
A:LEU616
|
4.9
|
66.2
|
1.0
|
|
H7
|
A:4K71001
|
4.9
|
70.6
|
1.0
|
|
H5
|
A:4K71001
|
4.9
|
44.3
|
1.0
|
|
CD2
|
A:HIS686
|
4.9
|
36.5
|
1.0
|
|
O
|
A:SER710
|
5.0
|
35.6
|
1.0
|
|
HA
|
A:ASP711
|
5.0
|
48.6
|
1.0
|
|
CG2
|
A:ILE626
|
5.0
|
39.5
|
1.0
|
|
HG
|
A:LEU679
|
5.0
|
53.3
|
1.0
|
|
C8
|
A:4K71001
|
5.0
|
41.8
|
1.0
|
|
Chlorine binding site 2 out
of 6 in 4yz9
Go back to
Chlorine Binding Sites List in 4yz9
Chlorine binding site 2 out
of 6 in the Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A)
 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 Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl1001
b:58.6
occ:1.00
|
CL2
|
A:4K71001
|
0.0
|
58.6
|
1.0
|
|
C12
|
A:4K71001
|
1.7
|
50.4
|
1.0
|
|
C7
|
A:4K71001
|
2.7
|
58.8
|
1.0
|
|
C11
|
A:4K71001
|
2.7
|
43.3
|
1.0
|
|
H2
|
A:4K71001
|
2.8
|
59.7
|
1.0
|
|
H7
|
A:4K71001
|
2.8
|
70.6
|
1.0
|
|
CL1
|
A:4K71001
|
3.1
|
90.0
|
1.0
|
|
HD22
|
A:LEU679
|
3.2
|
41.7
|
1.0
|
|
HD22
|
A:LEU616
|
3.2
|
66.2
|
1.0
|
|
HD21
|
A:LEU679
|
3.3
|
41.7
|
1.0
|
|
HG21
|
A:ILE684
|
3.3
|
51.9
|
1.0
|
|
C2
|
A:4K71001
|
3.4
|
49.8
|
1.0
|
|
H4
|
A:4K71001
|
3.5
|
70.3
|
1.0
|
|
HD13
|
A:ILE684
|
3.5
|
42.1
|
1.0
|
|
HD21
|
A:LEU616
|
3.6
|
66.2
|
1.0
|
|
CD2
|
A:LEU679
|
3.7
|
34.8
|
1.0
|
|
C4
|
A:4K71001
|
3.8
|
58.6
|
1.0
|
|
HB3
|
A:GLU612
|
3.8
|
53.1
|
1.0
|
|
HD13
|
A:LEU616
|
3.8
|
57.9
|
1.0
|
|
CD2
|
A:LEU616
|
3.9
|
55.2
|
1.0
|
|
C10
|
A:4K71001
|
4.0
|
55.7
|
1.0
|
|
C6
|
A:4K71001
|
4.0
|
53.0
|
1.0
|
|
HD13
|
A:LEU679
|
4.2
|
49.2
|
1.0
|
|
HD11
|
A:LEU616
|
4.2
|
57.9
|
1.0
|
|
HD11
|
A:LEU679
|
4.3
|
49.2
|
1.0
|
|
CG2
|
A:ILE684
|
4.3
|
43.2
|
1.0
|
|
HD23
|
A:LEU679
|
4.3
|
41.7
|
1.0
|
|
OE1
|
A:GLU612
|
4.3
|
42.1
|
1.0
|
|
CD1
|
A:ILE684
|
4.3
|
35.1
|
1.0
|
|
HD12
|
A:ILE684
|
4.4
|
42.1
|
1.0
|
|
CD1
|
A:LEU616
|
4.4
|
48.3
|
1.0
|
|
C8
|
A:4K71001
|
4.5
|
41.8
|
1.0
|
|
C5
|
A:4K71001
|
4.5
|
36.9
|
1.0
|
|
HG22
|
A:ILE684
|
4.6
|
51.9
|
1.0
|
|
HD23
|
A:LEU616
|
4.6
|
66.2
|
1.0
|
|
CD1
|
A:LEU679
|
4.6
|
41.0
|
1.0
|
|
HG23
|
A:ILE684
|
4.6
|
51.9
|
1.0
|
|
H22
|
A:4K71001
|
4.7
|
60.6
|
1.0
|
|
HG11
|
A:VAL625
|
4.7
|
41.3
|
1.0
|
|
CD
|
A:GLU612
|
4.7
|
60.6
|
1.0
|
|
H24
|
A:4K71001
|
4.7
|
60.6
|
1.0
|
|
CB
|
A:GLU612
|
4.8
|
44.2
|
1.0
|
|
CG
|
A:LEU679
|
4.8
|
44.4
|
1.0
|
|
CG
|
A:LEU616
|
4.8
|
61.4
|
1.0
|
|
H6
|
A:4K71001
|
4.9
|
63.6
|
1.0
|
|
HG13
|
A:VAL625
|
4.9
|
41.3
|
1.0
|
|
HD11
|
A:ILE684
|
4.9
|
42.1
|
1.0
|
|
C22
|
A:4K71001
|
4.9
|
50.5
|
1.0
|
|
C9
|
A:4K71001
|
4.9
|
45.5
|
1.0
|
|
Chlorine binding site 3 out
of 6 in 4yz9
Go back to
Chlorine Binding Sites List in 4yz9
Chlorine binding site 3 out
of 6 in the Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A)
 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 Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl1001
b:0.5
occ:1.00
|
CL1
|
B:4K71001
|
0.0
|
0.5
|
1.0
|
|
C11
|
B:4K71001
|
1.7
|
76.7
|
1.0
|
|
C12
|
B:4K71001
|
2.7
|
81.5
|
1.0
|
|
C6
|
B:4K71001
|
2.7
|
73.0
|
1.0
|
|
H2
|
B:4K71001
|
2.8
|
86.8
|
1.0
|
|
H6
|
B:4K71001
|
2.9
|
87.5
|
1.0
|
|
CL2
|
B:4K71001
|
3.1
|
78.0
|
1.0
|
|
H24
|
B:4K71001
|
3.3
|
69.2
|
1.0
|
|
HD11
|
B:LEU679
|
3.4
|
65.6
|
1.0
|
|
HG13
|
B:VAL625
|
3.5
|
54.1
|
1.0
|
|
HA
|
B:SER710
|
3.5
|
54.9
|
1.0
|
|
HG22
|
B:ILE626
|
3.7
|
72.5
|
1.0
|
|
C2
|
B:4K71001
|
3.9
|
72.3
|
1.0
|
|
C7
|
B:4K71001
|
4.0
|
75.8
|
1.0
|
|
C5
|
B:4K71001
|
4.0
|
73.6
|
1.0
|
|
HD21
|
B:LEU679
|
4.1
|
63.4
|
1.0
|
|
H
|
B:ASP711
|
4.1
|
78.6
|
1.0
|
|
HD13
|
B:LEU679
|
4.1
|
65.6
|
1.0
|
|
C22
|
B:4K71001
|
4.2
|
57.7
|
1.0
|
|
CD1
|
B:LEU679
|
4.2
|
54.7
|
1.0
|
|
HG13
|
B:ILE709
|
4.2
|
67.0
|
1.0
|
|
CG1
|
B:VAL625
|
4.2
|
45.1
|
1.0
|
|
H22
|
B:4K71001
|
4.3
|
69.2
|
1.0
|
|
N
|
B:ASP711
|
4.3
|
65.5
|
1.0
|
|
HG11
|
B:VAL625
|
4.3
|
54.1
|
1.0
|
|
CA
|
B:SER710
|
4.3
|
45.7
|
1.0
|
|
O
|
B:ILE709
|
4.4
|
58.7
|
1.0
|
|
HG12
|
B:VAL625
|
4.4
|
54.1
|
1.0
|
|
C
|
B:SER710
|
4.4
|
56.9
|
1.0
|
|
HB2
|
B:ASP711
|
4.5
|
99.3
|
1.0
|
|
HE2
|
B:HIS686
|
4.5
|
95.1
|
1.0
|
|
C8
|
B:4K71001
|
4.5
|
71.6
|
1.0
|
|
C10
|
B:4K71001
|
4.5
|
83.7
|
1.0
|
|
CG2
|
B:ILE626
|
4.5
|
60.4
|
1.0
|
|
HG21
|
B:ILE626
|
4.6
|
72.5
|
1.0
|
|
HD22
|
B:LEU679
|
4.7
|
63.4
|
1.0
|
|
N
|
B:SER710
|
4.7
|
50.2
|
1.0
|
|
HD12
|
B:LEU679
|
4.8
|
65.6
|
1.0
|
|
CD2
|
B:LEU679
|
4.8
|
52.8
|
1.0
|
|
C
|
B:ILE709
|
4.8
|
54.8
|
1.0
|
|
H
|
B:ILE626
|
4.8
|
50.1
|
1.0
|
|
NE2
|
B:HIS686
|
4.8
|
79.2
|
1.0
|
|
H7
|
B:4K71001
|
4.9
|
91.0
|
1.0
|
|
H5
|
B:4K71001
|
4.9
|
88.3
|
1.0
|
|
H4
|
B:4K71001
|
4.9
|
96.3
|
1.0
|
|
HA
|
B:ASP711
|
4.9
|
66.8
|
0.6
|
|
C4
|
B:4K71001
|
4.9
|
80.2
|
1.0
|
|
HD22
|
B:LEU616
|
4.9
|
96.2
|
1.0
|
|
HG23
|
B:ILE626
|
5.0
|
72.5
|
1.0
|
|
HD12
|
B:ILE709
|
5.0
|
87.5
|
1.0
|
|
Chlorine binding site 4 out
of 6 in 4yz9
Go back to
Chlorine Binding Sites List in 4yz9
Chlorine binding site 4 out
of 6 in the Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A)
 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 Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl1001
b:78.0
occ:1.00
|
CL2
|
B:4K71001
|
0.0
|
78.0
|
1.0
|
|
C12
|
B:4K71001
|
1.7
|
81.5
|
1.0
|
|
H2
|
B:4K71001
|
2.6
|
86.8
|
1.0
|
|
C11
|
B:4K71001
|
2.7
|
76.7
|
1.0
|
|
C7
|
B:4K71001
|
2.7
|
75.8
|
1.0
|
|
H7
|
B:4K71001
|
2.9
|
91.0
|
1.0
|
|
CL1
|
B:4K71001
|
3.1
|
0.5
|
1.0
|
|
C2
|
B:4K71001
|
3.3
|
72.3
|
1.0
|
|
HD22
|
B:LEU616
|
3.4
|
96.2
|
1.0
|
|
H4
|
B:4K71001
|
3.5
|
96.3
|
1.0
|
|
HG21
|
B:ILE684
|
3.5
|
60.3
|
1.0
|
|
HD22
|
B:LEU679
|
3.7
|
63.4
|
1.0
|
|
HD13
|
B:ILE684
|
3.7
|
91.5
|
1.0
|
|
C4
|
B:4K71001
|
3.7
|
80.2
|
1.0
|
|
HB3
|
B:GLU612
|
3.8
|
88.2
|
1.0
|
|
HD21
|
B:LEU679
|
3.9
|
63.4
|
1.0
|
|
C6
|
B:4K71001
|
4.0
|
73.0
|
1.0
|
|
C10
|
B:4K71001
|
4.0
|
83.7
|
1.0
|
|
HD13
|
B:LEU679
|
4.2
|
65.6
|
1.0
|
|
CD2
|
B:LEU679
|
4.3
|
52.8
|
1.0
|
|
HB2
|
B:LEU616
|
4.3
|
79.4
|
1.0
|
|
CD2
|
B:LEU616
|
4.3
|
80.2
|
1.0
|
|
C8
|
B:4K71001
|
4.4
|
71.6
|
1.0
|
|
HD11
|
B:LEU679
|
4.4
|
65.6
|
1.0
|
|
CG2
|
B:ILE684
|
4.4
|
50.2
|
1.0
|
|
H24
|
B:4K71001
|
4.5
|
69.2
|
1.0
|
|
H22
|
B:4K71001
|
4.5
|
69.2
|
1.0
|
|
HD23
|
B:LEU616
|
4.5
|
96.2
|
1.0
|
|
CD1
|
B:ILE684
|
4.5
|
76.2
|
1.0
|
|
C5
|
B:4K71001
|
4.5
|
73.6
|
1.0
|
|
HD12
|
B:ILE684
|
4.6
|
91.5
|
1.0
|
|
CD1
|
B:LEU679
|
4.7
|
54.7
|
1.0
|
|
HG22
|
B:ILE684
|
4.7
|
60.3
|
1.0
|
|
C22
|
B:4K71001
|
4.7
|
57.7
|
1.0
|
|
HG23
|
B:ILE684
|
4.7
|
60.3
|
1.0
|
|
CB
|
B:GLU612
|
4.7
|
73.5
|
1.0
|
|
OE1
|
B:GLU612
|
4.8
|
65.0
|
1.0
|
|
HD21
|
B:LEU616
|
4.8
|
96.2
|
1.0
|
|
H6
|
B:4K71001
|
4.9
|
87.5
|
1.0
|
|
HD13
|
B:LEU616
|
4.9
|
0.5
|
1.0
|
|
HD23
|
B:LEU679
|
5.0
|
63.4
|
1.0
|
|
C9
|
B:4K71001
|
5.0
|
75.4
|
1.0
|
|
CD
|
B:GLU612
|
5.0
|
81.5
|
1.0
|
|
HG11
|
B:VAL625
|
5.0
|
54.1
|
1.0
|
|
Chlorine binding site 5 out
of 6 in 4yz9
Go back to
Chlorine Binding Sites List in 4yz9
Chlorine binding site 5 out
of 6 in the Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A)
 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 Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl1001
b:0.5
occ:1.00
|
CL1
|
C:4K71001
|
0.0
|
0.5
|
1.0
|
|
C11
|
C:4K71001
|
1.7
|
57.2
|
1.0
|
|
C6
|
C:4K71001
|
2.7
|
56.2
|
1.0
|
|
C12
|
C:4K71001
|
2.7
|
62.7
|
1.0
|
|
H6
|
C:4K71001
|
2.9
|
67.5
|
1.0
|
|
CL2
|
C:4K71001
|
3.1
|
61.8
|
1.0
|
|
H2
|
C:4K71001
|
3.3
|
82.2
|
1.0
|
|
HA
|
C:SER710
|
3.3
|
47.0
|
1.0
|
|
HG13
|
C:VAL625
|
3.3
|
49.3
|
1.0
|
|
HD11
|
C:LEU679
|
3.4
|
74.8
|
1.0
|
|
H24
|
C:4K71001
|
3.6
|
60.8
|
1.0
|
|
HG22
|
C:ILE626
|
3.7
|
48.7
|
1.0
|
|
HG13
|
C:ILE709
|
3.8
|
62.9
|
1.0
|
|
O
|
C:ILE709
|
3.8
|
35.3
|
1.0
|
|
HD21
|
C:LEU679
|
3.9
|
59.9
|
1.0
|
|
C5
|
C:4K71001
|
4.0
|
59.3
|
1.0
|
|
HD2
|
C:HIS686
|
4.0
|
61.1
|
1.0
|
|
C7
|
C:4K71001
|
4.0
|
59.4
|
1.0
|
|
HD13
|
C:LEU679
|
4.1
|
74.8
|
1.0
|
|
CG1
|
C:VAL625
|
4.1
|
41.1
|
1.0
|
|
CA
|
C:SER710
|
4.1
|
39.1
|
1.0
|
|
CD1
|
C:LEU679
|
4.1
|
62.3
|
1.0
|
|
C2
|
C:4K71001
|
4.2
|
68.5
|
1.0
|
|
HG11
|
C:VAL625
|
4.3
|
49.3
|
1.0
|
|
HG12
|
C:VAL625
|
4.3
|
49.3
|
1.0
|
|
C
|
C:SER710
|
4.3
|
50.0
|
1.0
|
|
H
|
C:ASP711
|
4.3
|
47.8
|
1.0
|
|
N
|
C:ASP711
|
4.4
|
39.8
|
1.0
|
|
C
|
C:ILE709
|
4.4
|
47.9
|
1.0
|
|
HB2
|
C:ASP711
|
4.4
|
63.0
|
0.4
|
|
HB3
|
C:ASP711
|
4.5
|
63.1
|
0.6
|
|
H
|
C:ILE626
|
4.5
|
47.9
|
1.0
|
|
HD22
|
C:LEU679
|
4.5
|
59.9
|
1.0
|
|
C10
|
C:4K71001
|
4.5
|
53.9
|
1.0
|
|
C22
|
C:4K71001
|
4.6
|
50.7
|
1.0
|
|
CG2
|
C:ILE626
|
4.6
|
40.6
|
1.0
|
|
N
|
C:SER710
|
4.6
|
49.7
|
1.0
|
|
CD2
|
C:LEU679
|
4.6
|
49.9
|
1.0
|
|
HE2
|
C:HIS686
|
4.6
|
59.6
|
1.0
|
|
HG21
|
C:ILE626
|
4.7
|
48.7
|
1.0
|
|
CD2
|
C:HIS686
|
4.7
|
50.9
|
1.0
|
|
HD11
|
C:LEU616
|
4.7
|
59.1
|
1.0
|
|
CG1
|
C:ILE709
|
4.7
|
52.4
|
1.0
|
|
HD12
|
C:ILE709
|
4.8
|
77.0
|
1.0
|
|
HD12
|
C:LEU679
|
4.8
|
74.8
|
1.0
|
|
O
|
C:SER710
|
4.9
|
43.9
|
1.0
|
|
H5
|
C:4K71001
|
4.9
|
71.2
|
1.0
|
|
C8
|
C:4K71001
|
4.9
|
68.9
|
1.0
|
|
H7
|
C:4K71001
|
4.9
|
71.3
|
1.0
|
|
HD11
|
C:ILE709
|
5.0
|
77.0
|
1.0
|
|
H22
|
C:4K71001
|
5.0
|
60.8
|
1.0
|
|
OD1
|
C:ASP711
|
5.0
|
61.8
|
0.6
|
|
NE2
|
C:HIS686
|
5.0
|
49.7
|
1.0
|
|
Chlorine binding site 6 out
of 6 in 4yz9
Go back to
Chlorine Binding Sites List in 4yz9
Chlorine binding site 6 out
of 6 in the Crystal Structure of Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A)
 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 Human Phosphorylated IRE1ALPHA in Complex with A Type III Kinase Inhibitor (GSK2850163A) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl1001
b:61.8
occ:1.00
|
CL2
|
C:4K71001
|
0.0
|
61.8
|
1.0
|
|
C12
|
C:4K71001
|
1.7
|
62.7
|
1.0
|
|
H2
|
C:4K71001
|
2.6
|
82.2
|
1.0
|
|
C7
|
C:4K71001
|
2.7
|
59.4
|
1.0
|
|
C11
|
C:4K71001
|
2.7
|
57.2
|
1.0
|
|
HD11
|
C:LEU616
|
2.8
|
59.1
|
1.0
|
|
H7
|
C:4K71001
|
2.9
|
71.3
|
1.0
|
|
HD22
|
C:LEU679
|
3.1
|
59.9
|
1.0
|
|
CL1
|
C:4K71001
|
3.1
|
0.5
|
1.0
|
|
HG21
|
C:ILE684
|
3.2
|
63.2
|
1.0
|
|
HD13
|
C:ILE684
|
3.3
|
70.8
|
1.0
|
|
H4
|
C:4K71001
|
3.4
|
81.9
|
1.0
|
|
HD21
|
C:LEU679
|
3.5
|
59.9
|
1.0
|
|
C2
|
C:4K71001
|
3.5
|
68.5
|
1.0
|
|
CD2
|
C:LEU679
|
3.7
|
49.9
|
1.0
|
|
CD1
|
C:LEU616
|
3.8
|
49.2
|
1.0
|
|
HB3
|
C:GLU612
|
3.8
|
61.8
|
1.0
|
|
C4
|
C:4K71001
|
3.9
|
68.3
|
1.0
|
|
HD13
|
C:LEU679
|
3.9
|
74.8
|
1.0
|
|
HD21
|
C:LEU616
|
4.0
|
63.6
|
1.0
|
|
C6
|
C:4K71001
|
4.0
|
56.2
|
1.0
|
|
C10
|
C:4K71001
|
4.0
|
53.9
|
1.0
|
|
HD12
|
C:LEU616
|
4.0
|
59.1
|
1.0
|
|
CG2
|
C:ILE684
|
4.2
|
52.7
|
1.0
|
|
HD11
|
C:LEU679
|
4.2
|
74.8
|
1.0
|
|
CD1
|
C:ILE684
|
4.2
|
59.0
|
1.0
|
|
HD12
|
C:ILE684
|
4.2
|
70.8
|
1.0
|
|
HG
|
C:LEU616
|
4.3
|
77.8
|
1.0
|
|
OE1
|
C:GLU612
|
4.3
|
55.6
|
1.0
|
|
HD13
|
C:LEU616
|
4.4
|
59.1
|
1.0
|
|
HD23
|
C:LEU679
|
4.4
|
59.9
|
1.0
|
|
CD1
|
C:LEU679
|
4.4
|
62.3
|
1.0
|
|
HG22
|
C:ILE684
|
4.5
|
63.2
|
1.0
|
|
CG
|
C:LEU616
|
4.5
|
64.9
|
1.0
|
|
C5
|
C:4K71001
|
4.5
|
59.3
|
1.0
|
|
H24
|
C:4K71001
|
4.5
|
60.8
|
1.0
|
|
HG23
|
C:ILE684
|
4.6
|
63.2
|
1.0
|
|
HG11
|
C:VAL625
|
4.6
|
49.3
|
1.0
|
|
C8
|
C:4K71001
|
4.7
|
68.9
|
1.0
|
|
CG
|
C:LEU679
|
4.7
|
46.8
|
1.0
|
|
CD2
|
C:LEU616
|
4.7
|
53.0
|
1.0
|
|
CB
|
C:GLU612
|
4.7
|
51.5
|
1.0
|
|
HD11
|
C:ILE684
|
4.7
|
70.8
|
1.0
|
|
HG13
|
C:VAL625
|
4.8
|
49.3
|
1.0
|
|
CD
|
C:GLU612
|
4.8
|
59.4
|
1.0
|
|
H6
|
C:4K71001
|
4.9
|
67.5
|
1.0
|
|
HB
|
C:ILE684
|
5.0
|
50.8
|
1.0
|
|
Reference:
N.O.Concha,
A.Smallwood,
W.Bonnette,
R.Totoritis,
G.Zhang,
K.Federowicz,
J.Yang,
H.Qi,
S.Chen,
N.Campobasso,
A.E.Choudhry,
L.E.Shuster,
K.A.Evans,
J.Ralph,
S.Sweitzer,
D.A.Heerding,
C.A.Buser,
D.S.Su,
M.P.Deyoung.
Long-Range Inhibitor-Induced Conformational Regulation of Human IRE1 Alpha Endoribonuclease Activity. Mol.Pharmacol. V. 88 1011 2015.
ISSN: ESSN 1521-0111
PubMed: 26438213
DOI: 10.1124/MOL.115.100917
Page generated: Sat Dec 12 11:26:37 2020
|
