Fluorine in PDB 4w9w: Crystal Structure of Bmp-2-Inducible Kinase in Complex with Small Molecule Azd-7762

All present enzymatic activity of Crystal Structure of Bmp-2-Inducible Kinase in Complex with Small Molecule Azd-7762:
2.7.11.1;

The structure of Crystal Structure of Bmp-2-Inducible Kinase in Complex with Small Molecule Azd-7762, PDB code: 4w9w was solved by F.J.Sorrell, J.M.Elkins, T.Krojer, P.Savitsky, E.Williams, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.34 / 1.72
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	42.220, 112.730, 163.049, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 19.5

The binding sites of Fluorine atom in the Crystal Structure of Bmp-2-Inducible Kinase in Complex with Small Molecule Azd-7762 (pdb code 4w9w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Bmp-2-Inducible Kinase in Complex with Small Molecule Azd-7762, PDB code: 4w9w:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Bmp-2-Inducible Kinase in Complex with Small Molecule Azd-7762


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 Bmp-2-Inducible Kinase in Complex with Small Molecule Azd-7762 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:59.2 occ:1.00 F1 A:YDJ401 0.0 59.2 1.0 C5 A:YDJ401 1.4 50.1 1.0 C6 A:YDJ401 2.4 47.5 1.0 C4 A:YDJ401 2.4 46.9 1.0 C1 A:YDJ401 3.6 42.4 1.0 C3 A:YDJ401 3.7 41.5 1.0 C2 A:YDJ401 4.1 39.3 1.0 O A:LEU57 4.2 50.6 1.0 OD1 A:ASN140 4.7 65.3 1.0 C7 A:YDJ401 4.8 31.6 1.0 CD2 A:LEU57 4.9 39.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Bmp-2-Inducible Kinase in Complex with Small Molecule Azd-7762


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 Bmp-2-Inducible Kinase in Complex with Small Molecule Azd-7762 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:44.8 occ:1.00 F1 A:YDJ402 0.0 44.8 1.0 C5 A:YDJ402 1.4 37.1 1.0 C6 A:YDJ402 2.4 29.9 1.0 C4 A:YDJ402 2.4 35.1 1.0 OH A:TYR313 2.8 49.5 1.0 C3 A:YDJ402 3.7 32.2 1.0 NZ A:LYS317 3.7 60.6 1.0 C1 A:YDJ402 3.7 34.8 1.0 O A:HOH711 3.7 58.2 1.0 CE A:LYS317 3.8 56.3 1.0 CZ A:TYR313 4.0 43.5 1.0 O A:HOH512 4.1 50.6 1.0 C2 A:YDJ402 4.2 32.6 1.0 CE2 A:TYR313 4.3 33.0 1.0 C7 A:YDJ402 4.8 33.7 1.0 CD A:LYS317 5.0 55.4 1.0

F.J.Sorrell, S.Knapp. Crystal Structure of Bmp-2-Inducible Kinase in Complex with Small Molecule Azd-7762 To Be Published.