Sodium in PDB 7avq: Crystal Structure of Haspin in Complex with Disubstituted Imidazo[1,2- B]Pyridazine Inhibitor (Compound 12)

Enzymatic activity of Crystal Structure of Haspin in Complex with Disubstituted Imidazo[1,2- B]Pyridazine Inhibitor (Compound 12)

All present enzymatic activity of Crystal Structure of Haspin in Complex with Disubstituted Imidazo[1,2- B]Pyridazine Inhibitor (Compound 12):
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Haspin in Complex with Disubstituted Imidazo[1,2- B]Pyridazine Inhibitor (Compound 12), PDB code: 7avq was solved by A.Chaikuad, S.Routier, 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) 57.83 / 1.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.349, 78.009, 86.150, 90.00, 90.00, 90.00
R / Rfree (%) 15.9 / 17.9

Sodium Binding Sites:

The binding sites of Sodium atom in the Crystal Structure of Haspin in Complex with Disubstituted Imidazo[1,2- B]Pyridazine Inhibitor (Compound 12) (pdb code 7avq). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Crystal Structure of Haspin in Complex with Disubstituted Imidazo[1,2- B]Pyridazine Inhibitor (Compound 12), PDB code: 7avq:

Sodium binding site 1 out of 1 in 7avq

Go back to Sodium Binding Sites List in 7avq
Sodium binding site 1 out of 1 in the Crystal Structure of Haspin in Complex with Disubstituted Imidazo[1,2- B]Pyridazine Inhibitor (Compound 12)


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Haspin in Complex with Disubstituted Imidazo[1,2- B]Pyridazine Inhibitor (Compound 12) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na802

b:21.7
occ:1.00
 O A:HOH1142 2.3 30.2 1.0
O A:GLU554 2.3 19.9 1.0
O A:PHE556 2.3 18.6 1.0
O A:HOH942 2.4 26.2 1.0
OG A:SER684 2.4 20.1 1.0
CB A:SER684 3.4 19.1 1.0
C A:PHE556 3.5 18.8 1.0
C A:GLU554 3.5 20.5 1.0
CA A:SER684 3.9 19.1 1.0
O A:VAL683 3.9 21.9 1.0
N A:PHE556 4.0 18.2 1.0
C A:GLY555 4.0 19.3 1.0
CA A:GLY555 4.1 19.4 1.0
OE1 A:GLN682 4.2 28.6 0.5
O A:HOH1164 4.2 26.7 1.0
N A:GLY555 4.3 18.6 1.0
CA A:ILE557 4.3 18.5 1.0
N A:ILE557 4.3 18.7 1.0
O A:HOH933 4.3 38.3 1.0
O A:HOH1175 4.3 33.4 1.0
CA A:PHE556 4.4 18.0 1.0
O A:GLY555 4.5 18.5 1.0
CD1 A:ILE557 4.5 21.0 1.0
N A:SER684 4.5 19.3 1.0
OE1 A:GLU606 4.5 29.1 1.0
C A:VAL683 4.5 20.6 1.0
CA A:GLU554 4.6 20.9 1.0
O A:HOH983 4.6 21.6 1.0
CB A:GLU554 4.7 23.6 1.0
CD A:GLN682 4.8 29.1 0.5
CG A:GLN682 4.8 28.1 0.5
O A:HOH970 4.9 45.5 1.0
NE2 A:GLN682 4.9 33.8 0.5

Reference:

J.Elie, O.Feizbakhsh, N.Desban, B.Josselin, B.Baratte, A.Bescond, J.Duez, X.Fant, S.Bach, D.Marie, M.Place, S.Ben Salah, A.Chartier, S.Berteina-Raboin, A.Chaikuad, S.Knapp, F.Carles, P.Bonnet, F.Buron, S.Routier, S.Ruchaud. Design of New Disubstituted Imidazo[1,2- B ]Pyridazine Derivatives As Selective Haspin Inhibitors. Synthesis, Binding Mode and Anticancer Biological Evaluation. J Enzyme Inhib Med Chem V. 35 1840 2020.
ISSN: ESSN 1475-6374
PubMed: 33040634
DOI: 10.1080/14756366.2020.1825408
Page generated: Tue Dec 15 17:27:21 2020

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