Fluorine in PDB 7ovj: Protein Kinase MKK7 in Complex with Difluoro-Phenethyltriazole- Substituted Pyrazolopyrimidine

All present enzymatic activity of Protein Kinase MKK7 in Complex with Difluoro-Phenethyltriazole- Substituted Pyrazolopyrimidine:
2.7.12.2;

The structure of Protein Kinase MKK7 in Complex with Difluoro-Phenethyltriazole- Substituted Pyrazolopyrimidine, PDB code: 7ovj was solved by J.N.Wiese, M.Buehrmann, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.66 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.05, 68.8, 83.22, 90, 90, 90
R / Rfree (%)	20.2 / 24.5

The binding sites of Fluorine atom in the Protein Kinase MKK7 in Complex with Difluoro-Phenethyltriazole- Substituted Pyrazolopyrimidine (pdb code 7ovj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Protein Kinase MKK7 in Complex with Difluoro-Phenethyltriazole- Substituted Pyrazolopyrimidine, PDB code: 7ovj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Protein Kinase MKK7 in Complex with Difluoro-Phenethyltriazole- Substituted Pyrazolopyrimidine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Protein Kinase MKK7 in Complex with Difluoro-Phenethyltriazole- Substituted Pyrazolopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:68.8 occ:1.00 FBG A:24N501 0.0 68.8 1.0 CAZ A:24N501 1.3 72.8 1.0 FBH A:24N501 2.2 67.2 1.0 CBA A:24N501 2.3 72.6 1.0 CAY A:24N501 2.3 58.3 1.0 NAV A:24N501 2.7 60.9 1.0 CBF A:24N501 2.7 59.3 1.0 NAW A:24N501 3.1 53.5 1.0 CG A:MET212 3.3 47.8 1.0 CAU A:24N501 3.5 48.9 1.0 CBB A:24N501 3.6 67.2 1.0 CB A:LYS165 3.8 43.6 1.0 SD A:MET212 3.8 44.1 1.0 NAX A:24N501 4.0 49.2 1.0 CBE A:24N501 4.1 58.9 1.0 CE A:MET212 4.2 48.7 1.0 CAK A:24N501 4.2 57.8 1.0 CB A:MET212 4.5 42.5 1.0 CG A:LYS165 4.5 55.6 1.0 CBC A:24N501 4.7 72.8 1.0 CD A:LYS165 4.9 72.1 1.0 CG2 A:ILE210 4.9 43.7 1.0 CBD A:24N501 4.9 65.3 1.0 O A:HOH640 5.0 64.9 1.0

Fluorine binding site 2 out of 2 in the Protein Kinase MKK7 in Complex with Difluoro-Phenethyltriazole- Substituted Pyrazolopyrimidine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Protein Kinase MKK7 in Complex with Difluoro-Phenethyltriazole- Substituted Pyrazolopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:67.2 occ:1.00 FBH A:24N501 0.0 67.2 1.0 CAZ A:24N501 1.3 72.8 1.0 FBG A:24N501 2.2 68.8 1.0 CBA A:24N501 2.3 72.6 1.0 CAY A:24N501 2.3 58.3 1.0 CBB A:24N501 2.7 67.2 1.0 NAV A:24N501 2.9 60.9 1.0 CAU A:24N501 3.2 48.9 1.0 CBF A:24N501 3.6 59.3 1.0 CD A:LYS165 3.7 72.1 1.0 OD1 A:ASP277 3.9 80.2 1.0 CB A:LYS165 3.9 43.6 1.0 CG A:LYS165 4.0 55.6 1.0 CG2 A:VAL150 4.0 66.5 1.0 NAW A:24N501 4.0 53.5 1.0 CBC A:24N501 4.1 72.8 1.0 CAK A:24N501 4.4 57.8 1.0 CE A:LYS165 4.4 66.1 1.0 CBE A:24N501 4.7 58.9 1.0 NAX A:24N501 4.8 49.2 1.0 NZ A:LYS165 4.8 72.1 1.0 CG A:ASP277 4.9 83.6 1.0 CBD A:24N501 4.9 65.3 1.0

P.Gehrtz, S.Marom, M.Buhrmann, J.Hardick, S.Kleinbolting, A.Shraga, C.Dubiella, R.Gabizon, J.N.Wiese, M.P.Muller, G.Cohen, I.Babaev, K.Shurrush, L.Avram, E.Resnick, H.Barr, D.Rauh, N.London. Optimization of Covalent MKK7 Inhibitors Via Crude Nanomole-Scale Libraries. J.Med.Chem. V. 65 10341 2022.
ISSN: ISSN 0022-2623
PubMed: 35912476
DOI: 10.1021/ACS.JMEDCHEM.1C02206