Fluorine in PDB 4hgt: Crystal Structure of CK1D with Compound 13

All present enzymatic activity of Crystal Structure of CK1D with Compound 13:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of CK1D with Compound 13, PDB code: 4hgt was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.170, 72.970, 89.330, 90.00, 103.63, 90.00
R / Rfree (%)	24 / n/a

The binding sites of Fluorine atom in the Crystal Structure of CK1D with Compound 13 (pdb code 4hgt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of CK1D with Compound 13, PDB code: 4hgt:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of CK1D with Compound 13


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 CK1D with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:27.5 occ:1.00 F1 A:15G301 0.0 27.5 1.0 C1 A:15G301 1.4 26.2 1.0 C6 A:15G301 2.3 25.6 1.0 C2 A:15G301 2.5 25.5 1.0 F2 A:15G301 2.6 28.6 1.0 OE2 B:GLU2 3.5 30.1 1.0 O B:LEU11 3.6 29.4 1.0 NE B:ARG10 3.6 22.8 1.0 C5 A:15G301 3.6 24.4 1.0 CD B:GLU2 3.7 29.6 1.0 C3 A:15G301 3.7 23.6 1.0 O B:HOH564 3.8 30.2 1.0 O B:HOH590 3.8 36.5 1.0 CZ B:ARG10 3.9 22.8 1.0 CG B:GLU2 3.9 27.8 1.0 CD B:ARG10 4.0 23.2 1.0 C4 A:15G301 4.1 22.5 1.0 NH2 B:ARG10 4.2 23.2 1.0 OE1 B:GLU2 4.2 29.8 1.0 CG B:ARG10 4.2 24.2 1.0 CB B:GLU2 4.5 26.5 1.0 CG2 A:ILE15 4.5 31.8 1.0 NH1 B:ARG10 4.5 21.5 1.0 CA B:GLY12 4.5 31.4 1.0 C B:LEU11 4.5 28.4 1.0 O B:HOH579 4.9 31.2 1.0 O B:HOH597 4.9 41.2 1.0 CD1 A:LEU25 4.9 29.1 1.0 O B:HOH667 5.0 27.2 1.0 N B:GLY12 5.0 30.0 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of CK1D with Compound 13


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 CK1D with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:28.6 occ:1.00 F2 A:15G301 0.0 28.6 1.0 C6 A:15G301 1.3 25.6 1.0 C5 A:15G301 2.3 24.4 1.0 C1 A:15G301 2.4 26.2 1.0 F1 A:15G301 2.6 27.5 1.0 O A:HOH574 2.7 39.8 1.0 OE1 B:GLU2 3.2 29.8 1.0 CD B:GLU2 3.4 29.6 1.0 CG B:GLU2 3.4 27.8 1.0 C4 A:15G301 3.6 22.5 1.0 C2 A:15G301 3.7 25.5 1.0 CG2 A:ILE15 3.7 31.8 1.0 CB A:ILE15 3.8 31.4 1.0 NH1 B:ARG10 3.9 21.5 1.0 CZ B:ARG10 4.0 22.8 1.0 OE2 B:GLU2 4.1 30.1 1.0 O A:HOH496 4.1 24.0 1.0 C3 A:15G301 4.2 23.6 1.0 O A:HOH518 4.2 34.4 1.0 O B:HOH667 4.2 27.2 1.0 NH2 B:ARG10 4.3 23.2 1.0 O A:ILE15 4.4 30.8 1.0 NE B:ARG10 4.5 22.8 1.0 O3 A:15G301 4.6 20.2 1.0 CB B:GLU2 4.7 26.5 1.0 CA A:ILE15 4.7 31.7 1.0 CD1 A:ILE15 4.8 31.1 1.0 CG1 A:ILE15 4.9 32.0 1.0 CD B:ARG10 4.9 23.2 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of CK1D with Compound 13


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 CK1D with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:30.6 occ:1.00 F1 B:15G301 0.0 30.6 1.0 C1 B:15G301 1.4 30.1 1.0 C6 B:15G301 2.3 29.6 1.0 C2 B:15G301 2.5 28.8 1.0 F2 B:15G301 2.5 31.7 1.0 O B:HOH619 2.9 39.4 1.0 O A:HOH476 2.9 31.8 1.0 NH1 B:ARG13 2.9 44.0 1.0 CG2 A:THR27 3.4 32.5 1.0 O B:HOH506 3.5 23.7 1.0 C5 B:15G301 3.6 27.5 1.0 C3 B:15G301 3.7 27.2 1.0 CZ B:ARG13 4.1 43.0 1.0 C4 B:15G301 4.1 26.0 1.0 CB A:THR27 4.2 32.8 1.0 OG1 A:THR27 4.2 33.5 1.0 NH2 B:ARG13 4.5 43.9 1.0 OD2 B:ASP91 4.5 23.0 1.0 CA A:GLY32 4.7 29.6 1.0 O B:HOH518 5.0 18.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of CK1D with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of CK1D with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:31.7 occ:1.00 F2 B:15G301 0.0 31.7 1.0 C6 B:15G301 1.3 29.6 1.0 C1 B:15G301 2.3 30.1 1.0 C5 B:15G301 2.3 27.5 1.0 F1 B:15G301 2.5 30.6 1.0 NH1 B:ARG13 2.6 44.0 1.0 NH2 B:ARG13 2.9 43.9 1.0 CZ B:ARG13 3.0 43.0 1.0 O B:HOH669 3.5 45.9 1.0 C4 B:15G301 3.6 26.0 1.0 O B:HOH659 3.6 30.6 1.0 C2 B:15G301 3.6 28.8 1.0 O B:HOH506 3.8 23.7 1.0 OD2 B:ASP91 4.0 23.0 1.0 CG2 B:ILE15 4.0 32.3 1.0 NE B:ARG13 4.1 41.7 1.0 C3 B:15G301 4.1 27.2 1.0 CB B:ILE15 4.3 33.0 1.0 O B:HOH518 4.4 18.2 1.0 O B:HOH619 4.4 39.4 1.0 O3 B:15G301 4.6 23.6 1.0 O A:HOH476 4.8 31.8 1.0 CD B:ARG13 4.8 39.8 1.0 O B:HOH525 5.0 26.2 1.0

H.Huang, L.Acquaviva, V.Berry, H.Bregman, N.Chakka, A.O'connor, E.F.Dimauro, J.Dovey, O.Epstein, B.Grubinska, J.Goldstein, H.Gunaydin, Z.Hua, X.Huang, L.Huang, J.Human, A.Long, J.Newcomb, V.F.Patel, D.Saffran, R.Serafino, S.Schneider, C.Strathdee, J.Tang, S.Turci, R.White, V.Yu, H.Zhao, C.Wilson, M.W.Martin. Structure-Based Design of Potent and Selective CK1 Gamma Inhibitors. Acs Med Chem Lett V. 3 1059 2012.
PubMed: 24900428
DOI: 10.1021/ML300278F