Fluorine in PDB 6rb1: Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 1

All present enzymatic activity of Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 1:
2.7.11.1;

The structure of Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 1, PDB code: 6rb1 was solved by R.Battistutta, G.Lolli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.35 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.125, 46.455, 62.949, 90.00, 111.94, 90.00
R / Rfree (%)	16.5 / 19

The binding sites of Fluorine atom in the Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 1 (pdb code 6rb1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 1, PDB code: 6rb1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F406 b:47.3 occ:1.00 F23 A:JWQ406 0.0 47.3 1.0 C22 A:JWQ406 1.3 44.9 1.0 F25 A:JWQ406 2.2 47.3 1.0 F24 A:JWQ406 2.2 40.2 1.0 C20 A:JWQ406 2.3 45.5 1.0 N A:ASN118 3.1 32.2 1.0 O A:VAL116 3.1 26.2 1.0 CA A:ASN117 3.2 30.9 1.0 OD1 A:ASN117 3.2 43.3 1.0 S21 A:JWQ406 3.2 27.7 1.0 N19 A:JWQ406 3.4 36.1 1.0 C A:ASN117 3.5 31.3 1.0 CE1 A:HIS115 3.6 29.3 1.0 NE2 A:HIS115 3.9 36.3 1.0 C A:VAL116 3.9 23.8 1.0 N A:ASN117 4.0 27.6 1.0 CG A:ASN117 4.1 42.2 1.0 CB A:ASN117 4.2 33.8 1.0 O A:HOH507 4.2 53.7 1.0 CA A:ASN118 4.2 37.0 1.0 O A:ASN118 4.2 37.1 1.0 CB A:ASN118 4.4 39.5 1.0 C17 A:JWQ406 4.5 21.2 1.0 N18 A:JWQ406 4.5 26.1 1.0 ND1 A:HIS115 4.5 30.3 1.0 O A:ASN117 4.6 34.7 1.0 C A:ASN118 4.7 38.6 1.0 CD2 A:HIS115 5.0 32.6 1.0

Fluorine binding site 2 out of 3 in the Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F406 b:40.2 occ:1.00 F24 A:JWQ406 0.0 40.2 1.0 C22 A:JWQ406 1.3 44.9 1.0 F25 A:JWQ406 2.2 47.3 1.0 F23 A:JWQ406 2.2 47.3 1.0 C20 A:JWQ406 2.3 45.5 1.0 NE2 A:HIS115 3.1 36.3 1.0 OE1 A:GLU55 3.2 46.6 1.0 S21 A:JWQ406 3.2 27.7 1.0 N19 A:JWQ406 3.4 36.1 1.0 CE1 A:HIS115 3.5 29.3 1.0 NH2 A:ARG43 3.7 44.0 1.0 CD A:GLU55 4.0 43.8 1.0 CD2 A:HIS115 4.1 32.6 1.0 CD2 A:LEU45 4.4 26.3 1.0 C17 A:JWQ406 4.4 21.2 1.0 CD1 A:LEU45 4.5 20.5 1.0 N18 A:JWQ406 4.5 26.1 1.0 O A:VAL116 4.6 26.2 1.0 CG A:GLU55 4.6 34.1 1.0 ND1 A:HIS115 4.7 30.3 1.0 OD1 A:ASN117 4.7 43.3 1.0 CZ A:ARG43 4.8 46.2 1.0 OE2 A:GLU55 4.8 42.3 1.0

Fluorine binding site 3 out of 3 in the Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F406 b:47.3 occ:1.00 F25 A:JWQ406 0.0 47.3 1.0 C22 A:JWQ406 1.3 44.9 1.0 F24 A:JWQ406 2.2 40.2 1.0 F23 A:JWQ406 2.2 47.3 1.0 C20 A:JWQ406 2.3 45.5 1.0 N19 A:JWQ406 2.6 36.1 1.0 NH2 A:ARG43 3.6 44.0 1.0 S21 A:JWQ406 3.9 27.7 1.0 N18 A:JWQ406 4.0 26.1 1.0 O A:HOH507 4.1 53.7 1.0 OD1 A:ASN117 4.2 43.3 1.0 O A:ASN118 4.3 37.1 1.0 C17 A:JWQ406 4.6 21.2 1.0 N A:ASN118 4.6 32.2 1.0 CZ A:ARG43 4.8 46.2 1.0 CD2 A:LEU45 4.8 26.3 1.0 OE1 A:GLU55 4.9 46.6 1.0

A.D.Vedove, F.Zonta, E.Zanforlin, N.Demitri, G.Ribaudo, G.Cazzanelli, A.Ongaro, S.Sarno, G.Zagotto, R.Battistutta, M.Ruzzene, G.Lolli. A Novel Class of Selective CK2 Inhibitors Targeting Its Open Hinge Conformation Eur.J.Med.Chem. 2020.
ISSN: ISSN 0223-5234
DOI: 10.1016/J.EJMECH.2020.112267