Chlorine in PDB 7zh8: DYRK1A in Complex with A Bromo-Triazolo-Pyridine

Enzymatic activity of DYRK1A in Complex with A Bromo-Triazolo-Pyridine

All present enzymatic activity of DYRK1A in Complex with A Bromo-Triazolo-Pyridine:
2.7.12.1;

Protein crystallography data

The structure of DYRK1A in Complex with A Bromo-Triazolo-Pyridine, PDB code: 7zh8 was solved by M.Dammann, J.Stahlecker, T.Stehle, F.M.Boeckler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.60 / 2.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 245.004, 64.663, 147.308, 90, 115.58, 90
R / Rfree (%) 19.9 / 23.5

Other elements in 7zh8:

The structure of DYRK1A in Complex with A Bromo-Triazolo-Pyridine also contains other interesting chemical elements:

Bromine (Br) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the DYRK1A in Complex with A Bromo-Triazolo-Pyridine (pdb code 7zh8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the DYRK1A in Complex with A Bromo-Triazolo-Pyridine, PDB code: 7zh8:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7zh8

Go back to Chlorine Binding Sites List in 7zh8
Chlorine binding site 1 out of 5 in the DYRK1A in Complex with A Bromo-Triazolo-Pyridine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of DYRK1A in Complex with A Bromo-Triazolo-Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl515

b:69.8
occ:1.00
 N A:SER169 3.0 49.2 1.0
OG A:SER169 3.2 61.2 1.0
CA A:GLY168 3.6 57.2 1.0
CB A:SER169 3.7 51.5 1.0
C A:GLY168 3.8 52.9 1.0
CA A:SER169 4.0 54.2 1.0
NZ A:LYS289 4.1 42.9 1.0
O A:HOH670 4.2 46.9 1.0
CD2 A:PHE170 4.5 47.2 1.0
CE2 A:PHE170 4.7 45.8 1.0
N A:PHE170 4.7 49.1 1.0
C A:SER169 4.9 51.4 1.0
OD2 A:ASP307 4.9 47.1 1.0

Chlorine binding site 2 out of 5 in 7zh8

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Chlorine binding site 2 out of 5 in the DYRK1A in Complex with A Bromo-Triazolo-Pyridine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of DYRK1A in Complex with A Bromo-Triazolo-Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl516

b:75.4
occ:1.00
 O A:HOH745 3.2 40.3 1.0
O A:HOH615 3.3 39.4 1.0
NZ A:LYS372 3.9 44.5 1.0
CE A:LYS372 4.0 43.7 1.0
OE1 A:GLU375 4.3 38.8 1.0
O A:HOH666 4.5 35.8 1.0
CZ A:ARG421 4.5 42.1 1.0
OG A:SER362 4.6 36.8 1.0
O A:HOH649 4.7 48.5 1.0
NH1 A:ARG421 4.7 35.2 1.0
NE A:ARG421 4.7 32.2 1.0
NH2 A:ARG421 4.8 41.4 1.0
CG A:LYS372 4.9 33.4 1.0

Chlorine binding site 3 out of 5 in 7zh8

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Chlorine binding site 3 out of 5 in the DYRK1A in Complex with A Bromo-Triazolo-Pyridine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of DYRK1A in Complex with A Bromo-Triazolo-Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl517

b:73.6
occ:1.00
 O A:HOH764 3.1 50.0 1.0
OG A:SER258 3.6 42.5 1.0
ND2 A:ASN260 3.8 37.8 1.0
CB A:ASN260 4.1 37.6 1.0
CB A:SER258 4.2 41.9 1.0
O A:HOH720 4.4 49.4 1.0
CG A:ASN260 4.5 40.0 1.0
O A:HOH645 4.7 53.0 1.0
O A:HOH626 4.7 44.2 1.0

Chlorine binding site 4 out of 5 in 7zh8

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Chlorine binding site 4 out of 5 in the DYRK1A in Complex with A Bromo-Triazolo-Pyridine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of DYRK1A in Complex with A Bromo-Triazolo-Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl514

b:76.8
occ:1.00
 O B:HOH602 3.0 56.6 1.0
O B:HOH709 3.2 62.3 1.0
N B:SER169 3.5 59.9 1.0
NZ B:LYS289 3.7 55.8 1.0
CA B:GLY168 3.9 55.6 1.0
OG B:SER169 4.0 58.6 1.0
C B:GLY168 4.2 59.8 1.0
CB B:SER169 4.4 53.9 1.0
CA B:SER169 4.6 57.4 1.0
OD2 B:ASP307 4.7 60.5 1.0
CD2 B:PHE170 4.9 46.1 1.0
CE B:LYS289 4.9 50.7 1.0

Chlorine binding site 5 out of 5 in 7zh8

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Chlorine binding site 5 out of 5 in the DYRK1A in Complex with A Bromo-Triazolo-Pyridine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of DYRK1A in Complex with A Bromo-Triazolo-Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl513

b:85.0
occ:1.00
 NZ C:LYS393 3.0 73.8 1.0
C5 C:EPE510 3.1 82.1 1.0
C6 C:EPE510 3.6 85.3 1.0
CE C:LYS393 3.7 69.4 1.0
CD C:LYS393 3.9 67.1 1.0
O1S C:EPE510 4.0 86.0 1.0
N4 C:EPE510 4.4 85.2 1.0
CE C:LYS390 4.6 66.3 1.0
N1 C:EPE510 4.7 85.7 1.0
OE1 C:GLU366 4.9 65.4 1.0
NZ C:LYS390 5.0 65.2 1.0
CG C:LYS393 5.0 59.8 1.0

Reference:

M.Dammann, J.Stahlecker, M.O.Zimmermann, T.Klett, K.Rotzinger, M.Kramer, M.Coles, T.Stehle, F.M.Boeckler. Screening of A Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes. J.Med.Chem. V. 65 14539 2022.
ISSN: ISSN 0022-2623
PubMed: 36288453
DOI: 10.1021/ACS.JMEDCHEM.2C00951
Page generated: Tue Jul 30 06:13:56 2024

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