Fluorine in PDB 6ym4: Crystal Structure of Bay-297 with PIP4K2A

Enzymatic activity of Crystal Structure of Bay-297 with PIP4K2A

All present enzymatic activity of Crystal Structure of Bay-297 with PIP4K2A:
2.7.1.149;

Protein crystallography data

The structure of Crystal Structure of Bay-297 with PIP4K2A, PDB code: 6ym4 was solved by S.J.Holton, L.Wortmann, N.Braeuer, H.Irlbacher, J.Weiske, C.Lechner, R.Meier, V.Puetter, C.Christ, T.Ter Laak, P.Lienau, R.Lesche, B.Nicke, M.Bauser, A.Haegebarth, F.Von Nussbaum, D.Mumberg, C.Lemos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.07 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 43.984, 99.26, 104.191, 90, 93.37, 90
R / Rfree (%) 20 / 24.8

Other elements in 6ym4:

The structure of Crystal Structure of Bay-297 with PIP4K2A also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Bay-297 with PIP4K2A (pdb code 6ym4). 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 Bay-297 with PIP4K2A, PDB code: 6ym4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ym4

Go back to Fluorine Binding Sites List in 6ym4
Fluorine binding site 1 out of 2 in the Crystal Structure of Bay-297 with PIP4K2A


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 Bay-297 with PIP4K2A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:28.9
occ:1.00
F14 A:P4Z501 0.0 28.9 1.0
C8 A:P4Z501 1.4 28.1 1.0
C9 A:P4Z501 2.3 29.5 1.0
C7 A:P4Z501 2.4 27.2 1.0
C4 A:P4Z501 2.8 29.0 1.0
CL1 A:P4Z501 2.8 35.3 1.0
C5 A:P4Z501 2.9 28.0 1.0
O A:HOH675 3.2 28.6 1.0
CG2 A:ILE194 3.4 31.6 1.0
C10 A:P4Z501 3.5 28.1 1.0
O A:HOH676 3.5 30.2 1.0
C12 A:P4Z501 3.6 27.3 1.0
CE1 A:PHE178 3.6 31.9 1.0
C3 A:P4Z501 4.0 29.5 1.0
C11 A:P4Z501 4.0 29.3 1.0
C6 A:P4Z501 4.1 29.3 1.0
O A:HOH671 4.2 37.5 1.0
CG1 A:ILE194 4.2 31.0 1.0
CG2 A:THR196 4.3 32.1 1.0
CD1 A:PHE178 4.4 30.9 1.0
CB A:ILE194 4.4 30.4 1.0
CZ A:PHE178 4.5 32.1 1.0
O A:HOH645 4.8 36.5 1.0
C2 A:P4Z501 5.0 30.7 1.0
CG2 A:ILE147 5.0 33.9 1.0

Fluorine binding site 2 out of 2 in 6ym4

Go back to Fluorine Binding Sites List in 6ym4
Fluorine binding site 2 out of 2 in the Crystal Structure of Bay-297 with PIP4K2A


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 Bay-297 with PIP4K2A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:30.0
occ:1.00
F14 B:P4Z501 0.0 30.0 1.0
C8 B:P4Z501 1.4 28.8 1.0
C9 B:P4Z501 2.4 28.7 1.0
C7 B:P4Z501 2.4 29.5 1.0
C4 B:P4Z501 2.8 29.8 1.0
C5 B:P4Z501 2.8 29.9 1.0
CL1 B:P4Z501 2.9 34.5 1.0
O B:HOH652 3.3 29.6 1.0
CG2 B:ILE194 3.4 31.4 1.0
O B:HOH669 3.6 29.6 1.0
C10 B:P4Z501 3.6 28.6 1.0
CE1 B:PHE178 3.6 34.6 1.0
C12 B:P4Z501 3.6 29.6 1.0
C3 B:P4Z501 3.9 29.2 1.0
C6 B:P4Z501 4.1 30.5 1.0
C11 B:P4Z501 4.1 29.6 1.0
CG2 B:THR196 4.1 30.8 1.0
O B:HOH662 4.2 32.8 1.0
CG1 B:ILE194 4.3 34.0 1.0
CD1 B:PHE178 4.4 33.3 1.0
CB B:ILE194 4.4 32.8 1.0
CZ B:PHE178 4.5 34.2 1.0
O B:HOH671 4.6 41.5 1.0
C2 B:P4Z501 4.9 30.1 1.0
C1 B:P4Z501 5.0 30.0 1.0

Reference:

S.J.Holton, L.Wortmann, N.Braeuer, H.Irlbacher, J.Weiske, C.Lechner, R.Meier, V.Puetter, C.Christ, T.Ter Laak, P.Lienau, R.Lesche, B.Nicke, M.Bauser, A.Haegebarth, F.Von Nussbaum, D.Mumberg, C.Lemos. Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine Based Inhibitors Bay-091 and Bay-297 For the Kinase PIP4K2A To Be Published.
Page generated: Sat Apr 17 15:34:23 2021

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