Fluorine in PDB 6gzm: Crystal Structure of Human Ckidelta with A86

All present enzymatic activity of Crystal Structure of Human Ckidelta with A86:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of Human Ckidelta with A86, PDB code: 6gzm was solved by Y.Ben-Neriah, A.Venkatachalam, W.Minzel, A.Fink, I.Snir-Alkalay, J.Vacca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.19 / 1.59
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.232, 73.659, 89.204, 90.00, 103.57, 90.00
R / Rfree (%)	18.9 / 25

The binding sites of Fluorine atom in the Crystal Structure of Human Ckidelta with A86 (pdb code 6gzm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Ckidelta with A86, PDB code: 6gzm:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Ckidelta with A86


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Ckidelta with A86 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1004 b:18.6 occ:0.70 F A:LCI1004 0.0 18.6 0.7 C8 A:LCI1004 1.3 15.3 0.3 C6 A:LCI1004 1.3 17.2 0.7 C15 A:LCI1004 1.4 16.6 0.3 C7 A:LCI1004 1.4 15.3 0.3 C6 A:LCI1004 1.7 14.6 0.3 F A:LCI1004 1.8 14.6 0.3 C5 A:LCI1004 2.3 13.9 0.7 C7 A:LCI1004 2.4 15.9 0.7 C9 A:LCI1004 2.7 16.3 0.3 N4 A:LCI1004 2.8 15.3 0.3 N5 A:LCI1004 2.8 15.2 0.3 C15 A:LCI1004 2.9 14.9 0.7 C8 A:LCI1004 2.9 17.1 0.7 CE A:MET82 3.1 25.6 0.7 C5 A:LCI1004 3.1 14.8 0.3 N3 A:LCI1004 3.2 17.6 0.3 SD A:MET82 3.3 28.6 0.7 N5 A:LCI1004 3.6 16.4 0.7 N2 A:LCI1004 3.6 17.0 0.7 C4 A:LCI1004 3.8 14.8 0.3 C10 A:LCI1004 3.9 16.8 0.3 N2 A:LCI1004 3.9 14.8 0.3 CB A:MET82 4.0 23.0 0.7 SD A:MET82 4.1 23.0 0.3 C4 A:LCI1004 4.1 14.7 0.7 CB A:ALA36 4.1 22.5 0.7 N4 A:LCI1004 4.2 16.9 0.7 CB A:ALA36 4.2 26.2 0.3 CE A:MET82 4.3 23.6 0.3 C9 A:LCI1004 4.3 16.8 0.7 CG A:MET82 4.3 26.1 0.7 CG2 A:ILE148 4.5 30.2 1.0 O A:GLU83 4.5 19.6 0.7 CD1 A:LEU135 4.6 21.8 1.0 CD1 A:LEU85 4.6 20.7 0.7 C14 A:LCI1004 4.7 17.0 0.3 C11 A:LCI1004 4.7 16.4 0.3 N3 A:LCI1004 4.8 17.4 0.7 CD1 A:ILE148 4.8 30.6 1.0 CB A:ILE148 4.9 30.0 1.0 O A:HOH1259 5.0 10.6 0.3

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Ckidelta with A86


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Ckidelta with A86 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1004 b:14.6 occ:0.30 F A:LCI1004 0.0 14.6 0.3 C6 A:LCI1004 1.3 14.6 0.3 F A:LCI1004 1.8 18.6 0.7 C5 A:LCI1004 2.3 14.8 0.3 C7 A:LCI1004 2.4 15.3 0.3 CE A:MET82 2.6 25.6 0.7 C6 A:LCI1004 2.6 17.2 0.7 C5 A:LCI1004 2.8 13.9 0.7 C15 A:LCI1004 3.0 16.6 0.3 C8 A:LCI1004 3.0 15.3 0.3 CE A:MET82 3.1 23.6 0.3 CB A:MET82 3.2 23.0 0.7 SD A:MET82 3.3 23.0 0.3 O A:GLU83 3.4 19.6 0.7 SD A:MET82 3.5 28.6 0.7 N2 A:LCI1004 3.6 14.8 0.3 N5 A:LCI1004 3.6 15.2 0.3 CB A:ALA36 3.7 26.2 0.3 CD1 A:LEU85 3.8 20.7 0.7 CG A:MET82 3.9 26.1 0.7 CB A:PRO66 3.9 22.2 0.7 C7 A:LCI1004 4.0 15.9 0.7 C4 A:LCI1004 4.1 14.8 0.3 CG A:PRO66 4.1 26.9 0.3 N2 A:LCI1004 4.1 17.0 0.7 N4 A:LCI1004 4.3 15.3 0.3 CB A:MET82 4.3 21.0 0.3 CB A:PRO66 4.4 26.8 0.3 C9 A:LCI1004 4.4 16.3 0.3 CG A:PRO66 4.4 24.2 0.7 CG A:LEU85 4.4 17.5 0.7 CD1 A:LEU85 4.4 16.3 0.3 CG2 A:ILE148 4.5 30.2 1.0 CG A:MET82 4.5 22.8 0.3 CA A:MET82 4.5 21.3 0.7 C15 A:LCI1004 4.5 14.9 0.7 O A:GLU83 4.5 14.4 0.3 C A:GLU83 4.5 20.5 0.7 C A:MET82 4.6 19.9 0.7 C8 A:LCI1004 4.7 17.1 0.7 N A:GLU83 4.7 20.9 0.7 CB A:ALA36 4.8 22.5 0.7 N3 A:LCI1004 4.9 17.6 0.3 N5 A:LCI1004 5.0 16.4 0.7 CG A:LEU85 5.0 15.8 0.3

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Ckidelta with A86


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Ckidelta with A86 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1003 b:21.0 occ:1.00 F B:LCI1003 0.0 21.0 1.0 C6 B:LCI1003 1.3 18.4 1.0 C5 B:LCI1003 2.3 18.9 1.0 C7 B:LCI1003 2.4 17.8 1.0 C15 B:LCI1003 2.8 17.9 1.0 C8 B:LCI1003 2.9 16.9 1.0 CE B:MET82 3.0 35.5 1.0 SD B:MET82 3.3 36.5 1.0 N2 B:LCI1003 3.6 18.4 1.0 N5 B:LCI1003 3.6 17.8 1.0 C4 B:LCI1003 4.1 18.8 1.0 N4 B:LCI1003 4.1 18.6 1.0 CG2 B:ILE148 4.2 19.7 1.0 CB B:MET82 4.3 25.7 1.0 C9 B:LCI1003 4.3 18.0 1.0 O B:GLU83 4.4 21.1 1.0 CB B:ALA36 4.4 20.3 1.0 CG B:MET82 4.5 35.0 1.0 CD1 B:LEU135 4.6 15.7 1.0 N3 B:LCI1003 4.7 17.7 1.0 CB B:ILE148 4.8 17.3 1.0 CD1 B:LEU85 4.9 21.0 1.0 CG B:PRO66 4.9 22.4 1.0 CB B:PRO66 4.9 22.6 1.0 OH B:TYR56 5.0 19.2 1.0

W.Minzel, A.Venkatachalam, A.Fink, E.Hung, G.Brachya, I.Burstain, M.Shaham, A.Rivlin, I.Omer, A.Zinger, S.Elias, E.Winter, P.E.Erdman, R.W.Sullivan, L.Fung, F.Mercurio, D.Li, J.Vacca, N.Kaushansky, L.Shlush, M.Oren, R.Levine, E.Pikarsky, I.Snir-Alkalay, Y.Ben-Neriah. Small Molecules Co-Targeting Cki Alpha and the Transcriptional Kinases CDK7/9 Control Aml in Preclinical Models. Cell V. 175 171 2018.
ISSN: ISSN 1097-4172
PubMed: 30146162
DOI: 10.1016/J.CELL.2018.07.045