Fluorine in PDB 5vd2: Crystal Structure of Human WEE1 Kinase Domain in Complex with Pf- 03814735

All present enzymatic activity of Crystal Structure of Human WEE1 Kinase Domain in Complex with Pf- 03814735:
2.7.10.2;

The structure of Crystal Structure of Human WEE1 Kinase Domain in Complex with Pf- 03814735, PDB code: 5vd2 was solved by J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.11 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.520, 45.710, 59.440, 90.00, 102.52, 90.00
R / Rfree (%)	20.3 / 25.6

The structure of Crystal Structure of Human WEE1 Kinase Domain in Complex with Pf- 03814735 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Pf- 03814735 (pdb code 5vd2). 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 WEE1 Kinase Domain in Complex with Pf- 03814735, PDB code: 5vd2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Pf- 03814735


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 WEE1 Kinase Domain in Complex with Pf- 03814735 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:30.8 occ:1.00 F32 A:34W601 0.0 30.8 1.0 C31 A:34W601 1.4 27.8 1.0 F34 A:34W601 2.2 27.4 1.0 F33 A:34W601 2.2 27.2 1.0 H18 A:34W601 2.4 39.7 1.0 C23 A:34W601 2.4 25.9 1.0 N26 A:34W601 3.1 33.1 1.0 C24 A:34W601 3.1 29.0 1.0 HZ A:PHE433 3.4 30.9 1.0 CZ A:PHE433 3.4 25.7 1.0 C22 A:34W601 3.5 23.6 1.0 HG11 A:VAL360 3.6 30.6 1.0 CE1 A:PHE433 3.7 24.5 1.0 H17 A:34W601 3.7 28.3 1.0 O A:HOH730 3.8 25.6 1.0 HE1 A:PHE433 3.8 29.4 1.0 OD1 A:ASP463 3.9 58.9 1.0 CE2 A:PHE433 3.9 29.1 1.0 HE2 A:PHE433 4.2 34.9 1.0 C27 A:34W601 4.3 38.9 1.0 HG21 A:VAL360 4.4 29.3 1.0 N25 A:34W601 4.4 27.5 1.0 CD1 A:PHE433 4.4 25.9 1.0 H24 A:34W601 4.5 48.1 1.0 CG1 A:VAL360 4.5 25.5 1.0 H A:ASP463 4.5 35.6 1.0 HB2 A:ASN376 4.6 36.2 1.0 CD2 A:PHE433 4.6 27.1 1.0 HA3 A:GLY462 4.6 35.6 1.0 N21 A:34W601 4.6 25.1 1.0 H19 A:34W601 4.7 46.7 1.0 HB3 A:ASN376 4.7 36.2 1.0 C30 A:34W601 4.8 40.0 1.0 CG A:PHE433 4.8 25.2 1.0 CG A:ASP463 4.8 54.1 1.0 HG11 A:VAL313 4.8 42.3 1.0 HG12 A:VAL360 4.9 30.6 1.0 HB3 A:ALA326 4.9 29.9 1.0 HD1 A:PHE433 4.9 31.1 1.0 CB A:ASN376 5.0 30.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Pf- 03814735


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 WEE1 Kinase Domain in Complex with Pf- 03814735 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:27.2 occ:1.00 F33 A:34W601 0.0 27.2 1.0 C31 A:34W601 1.4 27.8 1.0 F34 A:34W601 2.2 27.4 1.0 F32 A:34W601 2.2 30.8 1.0 C23 A:34W601 2.3 25.9 1.0 H18 A:34W601 2.9 39.7 1.0 C24 A:34W601 3.0 29.0 1.0 N26 A:34W601 3.0 33.1 1.0 HG11 A:VAL313 3.1 42.3 1.0 HB1 A:ALA326 3.3 29.9 1.0 HB3 A:ALA326 3.3 29.9 1.0 C22 A:34W601 3.4 23.6 1.0 HB2 A:ASN376 3.4 36.2 1.0 HD22 A:ASN376 3.5 44.0 1.0 H17 A:34W601 3.6 28.3 1.0 HG13 A:VAL313 3.7 42.3 1.0 CB A:ALA326 3.8 24.9 1.0 CG1 A:VAL313 3.8 35.2 1.0 ND2 A:ASN376 3.8 36.7 1.0 HG21 A:VAL313 3.9 43.1 1.0 CB A:ASN376 4.1 30.1 1.0 CG A:ASN376 4.2 32.9 1.0 HD21 A:ASN376 4.2 44.0 1.0 N25 A:34W601 4.2 27.5 1.0 HB3 A:ASN376 4.3 36.2 1.0 HB2 A:LYS328 4.3 43.6 1.0 HB2 A:ALA326 4.3 29.9 1.0 C27 A:34W601 4.4 38.9 1.0 O A:ALA326 4.4 29.0 1.0 H24 A:34W601 4.4 48.1 1.0 HG12 A:VAL313 4.4 42.3 1.0 HG22 A:VAL313 4.5 43.1 1.0 N21 A:34W601 4.5 25.1 1.0 CG2 A:VAL313 4.6 35.9 1.0 H20 A:34W601 4.6 47.8 1.0 HG11 A:VAL360 4.6 30.6 1.0 HD3 A:LYS328 4.7 53.7 1.0 C A:ALA326 4.8 24.1 1.0 CB A:VAL313 4.8 36.4 1.0 CA A:ALA326 4.9 24.5 1.0 C20 A:34W601 4.9 29.5 1.0 C30 A:34W601 4.9 40.0 1.0 O A:GLU377 5.0 31.0 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Pf- 03814735


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 WEE1 Kinase Domain in Complex with Pf- 03814735 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:27.4 occ:1.00 F34 A:34W601 0.0 27.4 1.0 C31 A:34W601 1.4 27.8 1.0 F32 A:34W601 2.2 30.8 1.0 F33 A:34W601 2.2 27.2 1.0 H17 A:34W601 2.3 28.3 1.0 C23 A:34W601 2.4 25.9 1.0 HG11 A:VAL360 2.5 30.6 1.0 HB2 A:ASN376 2.7 36.2 1.0 C22 A:34W601 2.7 23.6 1.0 HB3 A:ASN376 2.8 36.2 1.0 CB A:ASN376 3.1 30.1 1.0 HB3 A:ALA326 3.2 29.9 1.0 O A:GLU377 3.3 31.0 1.0 CG1 A:VAL360 3.4 25.5 1.0 HG12 A:VAL360 3.5 30.6 1.0 HG13 A:VAL360 3.7 30.6 1.0 CG A:ASN376 3.7 32.9 1.0 C24 A:34W601 3.7 29.0 1.0 HD22 A:ASN376 3.9 44.0 1.0 H18 A:34W601 4.0 39.7 1.0 CB A:ALA326 4.0 24.9 1.0 N21 A:34W601 4.0 25.1 1.0 ND2 A:ASN376 4.1 36.7 1.0 HB1 A:ALA326 4.1 29.9 1.0 O A:HOH730 4.2 25.6 1.0 N26 A:34W601 4.3 33.1 1.0 OD1 A:ASN376 4.4 31.5 1.0 HB2 A:ALA326 4.4 29.9 1.0 HG21 A:VAL360 4.4 29.3 1.0 C A:GLU377 4.5 29.0 1.0 CA A:ASN376 4.5 29.3 1.0 CB A:VAL360 4.6 26.9 1.0 O A:HOH725 4.6 35.3 1.0 HB A:VAL360 4.6 32.3 1.0 C A:ASN376 4.7 24.6 1.0 HD21 A:ASN376 4.7 44.0 1.0 N A:GLU377 4.7 28.5 1.0 N25 A:34W601 4.8 27.5 1.0 O A:ALA326 4.8 29.0 1.0 HA A:TYR378 4.8 38.3 1.0 H A:GLU377 4.9 34.1 1.0 C20 A:34W601 4.9 29.5 1.0 HG11 A:VAL313 5.0 42.3 1.0 CG2 A:VAL360 5.0 24.4 1.0

J.Y.Zhu, R.A.Cuellar, N.Berndt, H.E.Lee, S.H.Olesen, M.P.Martin, J.T.Jensen, G.I.Georg, E.Schonbrunn. Structural Basis of Wee Kinases Functionality and Inactivation By Diverse Small Molecule Inhibitors. J. Med. Chem. V. 60 7863 2017.
ISSN: ISSN 1520-4804
PubMed: 28792760
DOI: 10.1021/ACS.JMEDCHEM.7B00996