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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

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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

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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

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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

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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

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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: Fri Jul 11 23:31:47 2025

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