Chlorine in PDB 7z5n: Crystal Structure of DYRK1A in Complex with Cx-4945

Enzymatic activity of Crystal Structure of DYRK1A in Complex with Cx-4945

All present enzymatic activity of Crystal Structure of DYRK1A in Complex with Cx-4945:
2.7.12.1;

Protein crystallography data

The structure of Crystal Structure of DYRK1A in Complex with Cx-4945, PDB code: 7z5n was solved by K.Pustelny, P.Grygier, P.Golik, G.Dubin, A.Czarna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.14 / 2.77
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 247.682, 134.317, 121.717, 90, 96.48, 90
R / Rfree (%) 20.5 / 25.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of DYRK1A in Complex with Cx-4945 (pdb code 7z5n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of DYRK1A in Complex with Cx-4945, PDB code: 7z5n:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7z5n

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Chlorine binding site 1 out of 8 in the Crystal Structure of DYRK1A in Complex with Cx-4945


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 DYRK1A in Complex with Cx-4945 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:71.5
occ:1.00
 CL22 A:3NG501 0.0 71.5 1.0
C18 A:3NG501 1.7 59.2 1.0
C17 A:3NG501 2.7 61.2 1.0
C19 A:3NG501 2.7 50.3 1.0
CZ A:PHE170 3.2 73.6 1.0
O A:GLY166 3.4 65.2 1.0
C A:LYS167 3.5 51.6 1.0
CG2 A:VAL173 3.6 61.4 1.0
C A:GLY166 3.6 65.9 1.0
N A:GLY168 3.6 60.3 1.0
O A:LYS167 3.7 65.4 1.0
N A:LYS167 3.8 65.3 1.0
CE2 A:PHE170 3.9 72.4 1.0
O4 A:SO4505 3.9 80.3 1.0
CA A:LYS167 3.9 57.0 1.0
CB A:VAL173 4.0 60.4 1.0
C20 A:3NG501 4.0 45.5 1.0
C16 A:3NG501 4.0 60.4 1.0
CE1 A:PHE170 4.1 66.8 1.0
N A:VAL173 4.1 56.2 1.0
CA A:GLY168 4.2 57.1 1.0
CA A:GLY166 4.4 55.5 1.0
C21 A:3NG501 4.5 61.5 1.0
C A:GLN172 4.6 65.7 1.0
S A:SO4505 4.6 126.0 1.0
O1 A:SO4505 4.6 86.4 1.0
O3 A:SO4505 4.6 95.5 1.0
CA A:VAL173 4.7 53.2 1.0
CA A:GLN172 4.8 60.8 1.0
O A:GLY171 4.8 63.5 1.0
N A:GLY166 5.0 58.8 1.0

Chlorine binding site 2 out of 8 in 7z5n

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Chlorine binding site 2 out of 8 in the Crystal Structure of DYRK1A in Complex with Cx-4945


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 DYRK1A in Complex with Cx-4945 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:62.0
occ:1.00
 CL22 B:3NG501 0.0 62.0 1.0
C18 B:3NG501 1.7 65.2 1.0
C19 B:3NG501 2.7 50.3 1.0
C17 B:3NG501 2.7 72.0 1.0
O4 B:SO4504 3.2 106.4 1.0
O B:GLY166 3.3 60.1 1.0
CZ B:PHE170 3.4 73.8 1.0
C B:GLY166 3.5 56.0 1.0
C B:LYS167 3.6 60.0 1.0
O B:LYS167 3.7 58.5 1.0
CG2 B:VAL173 3.7 56.0 1.0
N B:LYS167 3.8 63.3 1.0
N B:GLY168 3.9 64.3 1.0
CB B:VAL173 4.0 55.7 1.0
C20 B:3NG501 4.0 56.0 1.0
C16 B:3NG501 4.0 56.3 1.0
CA B:LYS167 4.0 59.2 1.0
CA B:GLY166 4.1 54.2 1.0
CE1 B:PHE170 4.1 61.6 1.0
CE2 B:PHE170 4.3 79.0 1.0
N B:VAL173 4.3 60.6 1.0
S B:SO4504 4.3 136.4 1.0
CA B:GLY168 4.4 69.8 1.0
C21 B:3NG501 4.5 56.8 1.0
O1 B:SO4504 4.5 78.9 1.0
N B:GLY166 4.7 58.1 1.0
CA B:VAL173 4.8 59.0 1.0
O3 B:SO4504 4.8 87.9 1.0
C B:GLN172 4.8 59.7 1.0

Chlorine binding site 3 out of 8 in 7z5n

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Chlorine binding site 3 out of 8 in the Crystal Structure of DYRK1A in Complex with Cx-4945


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 DYRK1A in Complex with Cx-4945 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl501

b:69.0
occ:1.00
 CL22 C:3NG501 0.0 69.0 1.0
C18 C:3NG501 1.7 62.1 1.0
C17 C:3NG501 2.7 63.1 1.0
C19 C:3NG501 2.7 63.2 1.0
O3 B:SO4506 3.3 124.5 1.0
CZ C:PHE170 3.4 62.5 1.0
O C:LYS167 3.7 59.3 1.0
C C:LYS167 3.7 60.0 1.0
CE2 C:PHE170 3.8 65.7 1.0
CG2 C:VAL173 3.9 64.4 1.0
C C:GLY166 4.0 63.3 1.0
N C:LYS167 4.0 62.2 1.0
C20 C:3NG501 4.0 61.6 1.0
C16 C:3NG501 4.0 67.8 1.0
N C:GLY168 4.0 64.5 1.0
O C:GLY166 4.2 59.3 1.0
CA C:LYS167 4.3 53.2 1.0
CA C:GLY168 4.4 50.4 1.0
S B:SO4506 4.4 247.9 1.0
CA C:GLY166 4.4 64.2 1.0
O4 B:SO4506 4.4 111.7 1.0
C21 C:3NG501 4.5 64.8 1.0
CE1 C:PHE170 4.6 64.8 1.0
CB C:VAL173 4.6 60.3 1.0
OE1 B:GLN182 4.7 79.3 1.0
O B:HOH601 4.8 95.0 1.0
CD B:GLN182 5.0 51.5 1.0

Chlorine binding site 4 out of 8 in 7z5n

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Chlorine binding site 4 out of 8 in the Crystal Structure of DYRK1A in Complex with Cx-4945


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 DYRK1A in Complex with Cx-4945 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl501

b:82.2
occ:1.00
 CL22 D:3NG501 0.0 82.2 1.0
C18 D:3NG501 1.7 92.1 1.0
C17 D:3NG501 2.7 96.9 1.0
C19 D:3NG501 2.7 91.0 1.0
O D:GLY166 3.2 77.6 1.0
C D:GLY166 3.4 85.3 1.0
O D:LYS167 3.6 72.7 1.0
CZ D:PHE170 3.7 74.2 1.0
C D:LYS167 3.7 70.8 1.0
CA D:GLY166 3.9 74.7 1.0
N D:LYS167 3.9 91.3 1.0
C20 D:3NG501 4.0 79.3 1.0
C16 D:3NG501 4.0 88.9 1.0
N D:GLY168 4.1 74.6 1.0
CG2 D:VAL173 4.1 71.8 1.0
CA D:LYS167 4.3 82.7 1.0
CA D:GLY168 4.4 78.4 1.0
CE1 D:PHE170 4.5 75.3 1.0
C21 D:3NG501 4.5 77.5 1.0
CE2 D:PHE170 4.5 73.5 1.0
CB D:VAL173 4.5 73.6 1.0
N D:GLY166 4.7 83.7 1.0
N D:VAL173 4.8 77.3 1.0
O D:HOH609 4.9 83.7 1.0

Chlorine binding site 5 out of 8 in 7z5n

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Chlorine binding site 5 out of 8 in the Crystal Structure of DYRK1A in Complex with Cx-4945


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 DYRK1A in Complex with Cx-4945 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl501

b:74.7
occ:1.00
 CL22 E:3NG501 0.0 74.7 1.0
C18 E:3NG501 1.7 73.3 1.0
C17 E:3NG501 2.7 58.4 1.0
C19 E:3NG501 2.7 70.0 1.0
CE1 E:PHE170 3.6 64.8 1.0
CZ E:PHE170 3.7 68.8 1.0
O E:LYS167 3.8 65.6 1.0
O E:HOH614 3.9 64.5 1.0
C20 E:3NG501 4.0 65.3 1.0
C E:LYS167 4.0 61.4 1.0
C16 E:3NG501 4.0 64.8 1.0
N E:GLY168 4.2 64.9 1.0
OE1 H:GLN182 4.2 91.1 1.0
CG2 E:VAL173 4.3 56.7 1.0
N E:LYS167 4.3 73.7 1.0
CA E:GLY168 4.3 64.6 1.0
C E:GLY166 4.4 69.0 1.0
C21 E:3NG501 4.5 65.2 1.0
CD H:GLN182 4.5 74.9 1.0
CA E:GLY166 4.6 62.5 1.0
NE2 H:GLN182 4.7 78.4 1.0
O E:HOH610 4.7 49.9 1.0
CA E:LYS167 4.7 67.7 1.0
O E:GLY166 4.8 68.6 1.0
CD1 E:PHE170 4.9 59.9 1.0
O H:VAL180 5.0 79.0 1.0

Chlorine binding site 6 out of 8 in 7z5n

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Chlorine binding site 6 out of 8 in the Crystal Structure of DYRK1A in Complex with Cx-4945


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 DYRK1A in Complex with Cx-4945 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl501

b:95.7
occ:1.00
 CL22 F:3NG501 0.0 95.7 1.0
C18 F:3NG501 1.7 104.3 1.0
C19 F:3NG501 2.7 100.4 1.0
C17 F:3NG501 2.7 108.6 1.0
O F:GLY166 2.9 90.4 1.0
CG2 F:VAL173 3.4 90.6 1.0
O F:LYS167 3.4 95.4 1.0
C F:GLY166 3.5 96.9 1.0
C F:LYS167 3.7 98.9 1.0
CZ F:PHE170 3.9 100.2 1.0
C20 F:3NG501 4.0 88.8 1.0
C16 F:3NG501 4.0 108.9 1.0
CE1 F:PHE170 4.0 98.1 1.0
N F:GLY168 4.1 101.3 1.0
CB F:VAL173 4.1 95.4 1.0
N F:VAL173 4.2 87.3 1.0
N F:LYS167 4.2 99.3 1.0
CA F:GLY166 4.2 103.7 1.0
CA F:GLY168 4.2 98.6 1.0
CA F:LYS167 4.3 92.7 1.0
C21 F:3NG501 4.5 97.6 1.0
C F:GLN172 4.5 91.5 1.0
N F:GLY166 4.7 100.2 1.0
CA F:GLN172 4.7 92.0 1.0
CA F:VAL173 4.8 86.5 1.0

Chlorine binding site 7 out of 8 in 7z5n

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Chlorine binding site 7 out of 8 in the Crystal Structure of DYRK1A in Complex with Cx-4945


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 DYRK1A in Complex with Cx-4945 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl501

b:91.4
occ:1.00
 CL22 G:3NG501 0.0 91.4 1.0
C18 G:3NG501 1.7 87.5 1.0
C19 G:3NG501 2.7 73.8 1.0
C17 G:3NG501 2.7 88.2 1.0
CZ G:PHE170 3.4 106.0 1.0
O G:GLY166 3.5 95.3 1.0
C G:LYS167 3.6 83.6 1.0
C G:GLY166 3.6 93.8 1.0
N G:GLY168 3.7 85.6 1.0
O G:LYS167 3.8 89.5 1.0
N G:LYS167 3.8 89.2 1.0
O3 G:SO4502 3.9 122.8 1.0
CG2 G:VAL173 3.9 85.5 1.0
C20 G:3NG501 4.0 68.5 1.0
CA G:LYS167 4.0 84.3 1.0
C16 G:3NG501 4.0 86.2 1.0
CA G:GLY168 4.1 86.4 1.0
CB G:VAL173 4.1 89.3 1.0
CE1 G:PHE170 4.1 101.1 1.0
CE2 G:PHE170 4.2 107.0 1.0
N G:VAL173 4.3 81.7 1.0
CA G:GLY166 4.3 83.2 1.0
C21 G:3NG501 4.5 72.7 1.0
C G:GLN172 4.6 82.0 1.0
CA G:VAL173 4.8 83.8 1.0
CA G:GLN172 4.8 86.7 1.0
O G:GLY171 4.9 105.2 1.0
N G:GLY166 4.9 81.0 1.0

Chlorine binding site 8 out of 8 in 7z5n

Go back to Chlorine Binding Sites List in 7z5n
Chlorine binding site 8 out of 8 in the Crystal Structure of DYRK1A in Complex with Cx-4945


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 DYRK1A in Complex with Cx-4945 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl501

b:88.4
occ:1.00
 CL22 H:3NG501 0.0 88.4 1.0
C18 H:3NG501 1.7 86.2 1.0
C19 H:3NG501 2.7 79.1 1.0
C17 H:3NG501 2.7 82.9 1.0
C H:GLY166 3.1 67.7 1.0
O H:GLY166 3.2 81.8 1.0
N H:LYS167 3.4 78.2 1.0
O H:LYS167 3.5 82.9 1.0
CA H:GLY166 3.6 67.1 1.0
C H:LYS167 3.6 85.0 1.0
O3 H:SO4502 3.6 119.1 1.0
CG2 H:VAL173 3.7 76.7 1.0
CA H:LYS167 3.8 81.6 1.0
C20 H:3NG501 4.0 80.2 1.0
CB H:VAL173 4.0 74.7 1.0
C16 H:3NG501 4.0 76.5 1.0
CZ H:PHE170 4.0 85.4 1.0
N H:GLY166 4.2 75.4 1.0
N H:GLY168 4.2 86.3 1.0
N H:VAL173 4.2 73.7 1.0
C21 H:3NG501 4.5 75.5 1.0
CE2 H:PHE170 4.7 89.9 1.0
CA H:VAL173 4.7 73.8 1.0
CE1 H:PHE170 4.8 76.2 1.0
CA H:GLY168 4.8 84.3 1.0
S H:SO4502 4.9 189.4 1.0
C H:GLN172 4.9 74.8 1.0

Reference:

P.Grygier, K.Pustelny, P.Golik, G.Popowicz, G.Dubin, A.Czarna. Crystal Structure DYRK1A in Complex with Cx-4945 To Be Published.
Page generated: Tue Apr 11 13:14:15 2023

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