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Chlorine in PDB 3kvw: Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand

Enzymatic activity of Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand

All present enzymatic activity of Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand:
2.7.12.1;

Protein crystallography data

The structure of Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand, PDB code: 3kvw was solved by P.Filippakopoulos, V.Myrianthopoulos, M.Kritsanida, P.Magiatis, A.L.Skaltsounis, M.Soundararajan, T.Krojer, O.Gileadi, E.Hapka, O.Fedorov, G.Berridge, J.Wang, L.Shrestha, M.Vollmar, F.Von Delft, C.H.Arrowsmith, A.Edwards, J.Weigelt, C.Bountra, E.Mikros, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.81 / 2.28
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 84.280, 84.280, 149.120, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 26

Other elements in 3kvw:

The structure of Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand also contains other interesting chemical elements:

Bromine (Br) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand (pdb code 3kvw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand, PDB code: 3kvw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3kvw

Go back to Chlorine Binding Sites List in 3kvw
Chlorine binding site 1 out of 4 in the Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand


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 Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl480

b:51.6
occ:1.00
 O3P A:SEP-14 3.4 32.1 1.0
OH A:TYR167 3.4 30.4 1.0
ND1 A:HIS172 3.5 20.6 1.0
CE1 A:HIS172 4.2 33.5 1.0
CZ A:TYR167 4.2 23.2 1.0
O A:GLY-12 4.4 29.2 1.0
CE2 A:TYR167 4.4 21.9 1.0
O A:SER-13 4.5 19.7 1.0
CG A:HIS172 4.5 14.8 1.0
CB A:HIS172 4.8 21.1 1.0
P A:SEP-14 4.9 24.9 1.0

Chlorine binding site 2 out of 4 in 3kvw

Go back to Chlorine Binding Sites List in 3kvw
Chlorine binding site 2 out of 4 in the Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand


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 Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2

b:53.9
occ:1.00
 O1P A:SEP-14 3.3 24.5 1.0
NE2 A:HIS174 3.7 13.5 1.0
CE1 A:HIS174 4.0 29.1 1.0
CA A:HIS-15 4.1 3.0 1.0
N A:SEP-14 4.1 5.8 1.0
CB A:HIS-15 4.2 5.5 1.0
CG A:HIS-15 4.3 4.8 1.0
CD2 A:HIS-15 4.6 2.0 1.0
O2P A:SEP-14 4.6 47.5 1.0
P A:SEP-14 4.6 24.9 1.0
C A:HIS-15 4.7 4.6 1.0
ND1 A:HIS-15 4.8 6.7 1.0
O A:HIS-16 4.9 16.6 1.0
CD2 A:HIS174 4.9 23.1 1.0

Chlorine binding site 3 out of 4 in 3kvw

Go back to Chlorine Binding Sites List in 3kvw
Chlorine binding site 3 out of 4 in the Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand


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 Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl3

b:51.5
occ:1.00
 O A:ALA426 2.9 17.3 1.0
O A:HOH38 3.0 19.9 1.0
NH1 A:ARG421 3.4 17.2 1.0
O A:PRO347 3.7 14.8 1.0
C A:ALA426 4.0 19.6 1.0
CA A:LEU348 4.1 21.4 1.0
OG1 A:THR344 4.2 18.9 1.0
O A:TYR346 4.3 19.8 1.0
C A:PRO347 4.4 18.4 1.0
CA A:ALA426 4.4 12.3 1.0
CD1 A:LEU348 4.5 6.4 1.0
CG2 A:THR344 4.5 20.3 1.0
CB A:THR344 4.6 17.1 1.0
CB A:TYR346 4.6 20.8 1.0
N A:LEU348 4.6 20.9 1.0
O A:LEU348 4.6 16.6 1.0
C A:TYR346 4.7 20.4 1.0
CZ A:ARG421 4.8 18.2 1.0
C A:LEU348 4.9 23.9 1.0
CB A:LEU348 5.0 15.2 1.0

Chlorine binding site 4 out of 4 in 3kvw

Go back to Chlorine Binding Sites List in 3kvw
Chlorine binding site 4 out of 4 in the Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand


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 Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl4

b:62.4
occ:1.00
 NH1 A:ARG411 3.8 56.1 1.0
O A:HOH511 3.9 25.6 1.0
CD A:LYS413 4.6 30.4 1.0
CZ A:ARG411 5.0 42.7 1.0
CD A:ARG411 5.0 29.1 1.0

Reference:

P.Filippakopoulos, V.Myrianthopoulos, M.Kritsanida, P.Magiatis, A.L.Skaltsounis, M.Soundararajan, T.Krojer, O.Gileadi, E.Hapka, O.Fedorov, G.Berridge, J.Wang, L.Shrestha, M.Vollmar, F.Von Delft, C.H.Arrowsmith, A.Edwards, J.Weigelt, C.Bountra, E.Mikros, S.Knapp. Crystal Structure of Dual-Specificity Tyrosine Phosphorylation Regulated Kinase 2 (DYRK2) in Complex with An Indirubin Ligand To Be Published.
Page generated: Sat Jul 20 22:52:05 2024

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