Bromine in PDB 6rfe: Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 4

All present enzymatic activity of Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 4:
2.7.11.1;

The structure of Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 4, PDB code: 6rfe was solved by A.Dalle Vedove, E.Zanforlin, G.Ribaudo, G.Zagotto, R.Battistutta, G.Lolli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.29 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.200, 46.298, 62.997, 90.00, 112.30, 90.00
R / Rfree (%)	17.2 / 19.8

The binding sites of Bromine atom in the Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 4 (pdb code 6rfe). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 4, PDB code: 6rfe:

Bromine binding site 1 out of 1 in the Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Protein Kinase CK2 Alpha in Complex with 2-Cyano-2-Propenamide Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br403 b:53.0 occ:1.00 BR A:K0Z403 0.0 53.0 1.0 C20 A:K0Z403 1.9 35.8 1.0 N19 A:K0Z403 2.8 26.8 1.0 S22 A:K0Z403 3.2 24.1 1.0 OD1 A:ASN117 3.4 43.4 1.0 CE1 A:HIS115 3.6 25.7 1.0 NE2 A:HIS115 3.6 33.1 1.0 N A:ASN118 3.7 29.9 1.0 CA A:ASN117 3.8 23.3 1.0 O A:VAL116 3.9 25.3 1.0 NH2 A:ARG43 3.9 51.2 1.0 O A:HOH516 4.0 45.9 1.0 N18 A:K0Z403 4.2 23.1 1.0 C A:ASN117 4.2 27.1 1.0 C17 A:K0Z403 4.3 18.1 1.0 O A:HOH628 4.3 49.1 1.0 CG A:ASN117 4.4 36.5 1.0 OE2 A:GLU55 4.6 52.8 1.0 O A:ASN118 4.6 31.9 1.0 CB A:ASN117 4.7 22.9 1.0 C A:VAL116 4.7 29.1 1.0 N A:ASN117 4.7 28.6 1.0 ND1 A:HIS115 4.8 27.3 1.0 CA A:ASN118 4.8 29.7 1.0 CD2 A:HIS115 4.8 26.8 1.0 CB A:ASN118 4.9 30.5 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