Fluorine in PDB 5zxb: Crystal Structure of ACK1 with Compound 10D

All present enzymatic activity of Crystal Structure of ACK1 with Compound 10D:
2.7.10.2; 2.7.11.1;

The structure of Crystal Structure of ACK1 with Compound 10D, PDB code: 5zxb was solved by E.M.Hong, H.L.Kim, T.B.Sim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.78 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.182, 43.120, 93.891, 90.00, 98.34, 90.00
R / Rfree (%)	20.6 / 25.7

The binding sites of Fluorine atom in the Crystal Structure of ACK1 with Compound 10D (pdb code 5zxb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of ACK1 with Compound 10D, PDB code: 5zxb:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of ACK1 with Compound 10D


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 ACK1 with Compound 10D within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:58.8 occ:1.00 F14 A:9KO401 0.0 58.8 1.0 C13 A:9KO401 1.4 54.1 1.0 F15 A:9KO401 2.2 47.9 1.0 F16 A:9KO401 2.2 49.2 1.0 C12 A:9KO401 2.3 45.8 1.0 C17 A:9KO401 3.1 48.3 1.0 C11 A:9KO401 3.2 50.6 1.0 CD1 A:LEU184 3.4 48.8 1.0 C08 A:9KO401 4.3 49.0 1.0 CD1 A:LEU189 4.3 48.6 1.0 CD2 A:LEU243 4.3 41.1 1.0 CD2 A:LEU189 4.3 37.8 1.0 C10 A:9KO401 4.4 49.3 1.0 CB A:LEU189 4.6 37.6 1.0 CG A:LEU184 4.6 47.6 1.0 CB A:LEU184 4.6 48.2 1.0 CG A:LEU189 4.6 43.8 1.0 C09 A:9KO401 4.9 48.6 1.0 O A:ILE268 4.9 43.9 1.0 CE1 A:PHE248 5.0 44.5 1.0 CD1 A:LEU243 5.0 39.1 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of ACK1 with Compound 10D


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 ACK1 with Compound 10D within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:47.9 occ:1.00 F15 A:9KO401 0.0 47.9 1.0 C13 A:9KO401 1.4 54.1 1.0 F16 A:9KO401 2.2 49.2 1.0 F14 A:9KO401 2.2 58.8 1.0 C12 A:9KO401 2.4 45.8 1.0 C17 A:9KO401 2.8 48.3 1.0 O A:ILE268 3.5 43.9 1.0 C11 A:9KO401 3.7 50.6 1.0 CG2 A:ILE268 3.8 40.5 1.0 O A:GLY269 3.8 41.1 1.0 C A:GLY269 3.9 46.9 1.0 CA A:GLY269 4.0 46.5 1.0 C A:ILE268 4.0 45.8 1.0 CD2 A:LEU189 4.0 37.8 1.0 CD2 A:HIS250 4.1 40.0 1.0 C08 A:9KO401 4.2 49.0 1.0 N A:GLY269 4.2 40.2 1.0 NE2 A:HIS250 4.2 38.3 1.0 CB A:ILE268 4.5 41.4 1.0 N A:ASP270 4.6 46.3 1.0 CD1 A:LEU243 4.7 39.1 1.0 CB A:ASP270 4.7 47.4 1.0 C10 A:9KO401 4.8 49.3 1.0 O18 A:9KO401 4.9 47.1 1.0 CA A:ILE268 4.9 41.0 1.0 CG A:LEU189 5.0 43.8 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of ACK1 with Compound 10D


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 ACK1 with Compound 10D within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:49.2 occ:1.00 F16 A:9KO401 0.0 49.2 1.0 C13 A:9KO401 1.4 54.1 1.0 F15 A:9KO401 2.2 47.9 1.0 F14 A:9KO401 2.2 58.8 1.0 C12 A:9KO401 2.4 45.8 1.0 C11 A:9KO401 2.8 50.6 1.0 CE1 A:PHE248 3.4 44.5 1.0 C17 A:9KO401 3.6 48.3 1.0 CD2 A:HIS250 3.8 40.0 1.0 CD1 A:LEU243 3.8 39.1 1.0 CZ A:PHE248 4.0 51.8 1.0 CD2 A:LEU243 4.0 41.1 1.0 C10 A:9KO401 4.2 49.3 1.0 CD1 A:PHE248 4.2 49.4 1.0 CD1 A:LEU184 4.2 48.8 1.0 NE2 A:HIS250 4.4 38.3 1.0 CG A:LEU243 4.6 40.1 1.0 CG A:HIS250 4.6 36.7 1.0 C08 A:9KO401 4.7 49.0 1.0 C09 A:9KO401 5.0 48.6 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of ACK1 with Compound 10D


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 ACK1 with Compound 10D within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:49.8 occ:1.00 F14 B:9KO401 0.0 49.8 1.0 C13 B:9KO401 1.4 49.7 1.0 F15 B:9KO401 2.2 49.3 1.0 F16 B:9KO401 2.2 54.0 1.0 C12 B:9KO401 2.4 47.2 1.0 C17 B:9KO401 2.9 45.1 1.0 C11 B:9KO401 3.6 43.3 1.0 CD2 B:LEU189 3.9 50.3 1.0 CD1 B:LEU184 4.1 44.8 1.0 O B:ILE268 4.1 46.2 1.0 C08 B:9KO401 4.2 45.8 1.0 CB B:LEU189 4.2 40.8 1.0 CG B:LEU189 4.4 44.9 1.0 CD1 B:LEU189 4.4 41.1 1.0 O B:ILE190 4.6 43.5 1.0 N B:ILE190 4.6 49.1 1.0 CD2 B:LEU243 4.7 42.6 1.0 C10 B:9KO401 4.7 43.5 1.0 CA B:LEU189 4.9 46.9 1.0 C B:ILE268 4.9 45.2 1.0 C09 B:9KO401 5.0 41.4 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of ACK1 with Compound 10D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of ACK1 with Compound 10D within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:49.3 occ:1.00 F15 B:9KO401 0.0 49.3 1.0 C13 B:9KO401 1.4 49.7 1.0 F14 B:9KO401 2.2 49.8 1.0 F16 B:9KO401 2.3 54.0 1.0 C12 B:9KO401 2.3 47.2 1.0 C17 B:9KO401 2.9 45.1 1.0 CD2 B:HIS250 3.3 41.0 1.0 C11 B:9KO401 3.3 43.3 1.0 NE2 B:HIS250 3.5 42.5 1.0 O B:GLY269 3.5 44.4 1.0 C B:GLY269 3.8 51.4 1.0 CG2 B:ILE268 4.0 37.7 1.0 C08 B:9KO401 4.1 45.8 1.0 O B:ILE268 4.1 46.2 1.0 CA B:GLY269 4.1 45.4 1.0 CB B:ASP270 4.3 49.7 1.0 C B:ILE268 4.4 45.2 1.0 N B:GLY269 4.4 42.0 1.0 C10 B:9KO401 4.5 43.5 1.0 N B:ASP270 4.5 51.8 1.0 CG B:HIS250 4.5 45.3 1.0 CD1 B:LEU243 4.6 41.6 1.0 CD2 B:LEU189 4.6 50.3 1.0 CE1 B:HIS250 4.8 41.3 1.0 CB B:ILE268 4.8 39.4 1.0 C09 B:9KO401 4.8 41.4 1.0 O18 B:9KO401 5.0 44.4 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of ACK1 with Compound 10D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of ACK1 with Compound 10D within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:54.0 occ:1.00 F16 B:9KO401 0.0 54.0 1.0 C13 B:9KO401 1.4 49.7 1.0 F14 B:9KO401 2.2 49.8 1.0 F15 B:9KO401 2.3 49.3 1.0 C12 B:9KO401 2.4 47.2 1.0 C11 B:9KO401 2.8 43.3 1.0 CD1 B:LEU184 3.5 44.8 1.0 CE2 B:PHE248 3.5 47.8 1.0 C17 B:9KO401 3.6 45.1 1.0 CD2 B:LEU243 3.7 42.6 1.0 CD1 B:LEU243 4.0 41.6 1.0 CZ B:PHE248 4.0 53.4 1.0 CD2 B:PHE248 4.1 48.8 1.0 C10 B:9KO401 4.1 43.5 1.0 CD2 B:HIS250 4.3 41.0 1.0 CG B:LEU243 4.5 43.5 1.0 C08 B:9KO401 4.8 45.8 1.0 CG B:LEU184 4.9 51.7 1.0 CE1 B:PHE248 4.9 51.3 1.0 CG B:PHE248 5.0 52.7 1.0 CD2 B:LEU189 5.0 50.3 1.0 C09 B:9KO401 5.0 41.4 1.0

H.Cho, I.Shin, E.Ju, S.Choi, W.Hur, H.Kim, E.Hong, N.D.Kim, H.G.Choi, N.S.Gray, T.Sim. First Sar Study For Overriding Nras Mutant Driven Acute Myeloid Leukemia. J. Med. Chem. V. 61 8353 2018.
ISSN: ISSN 1520-4804
PubMed: 30153003
DOI: 10.1021/ACS.JMEDCHEM.8B00882