Fluorine in PDB 5vd7: Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 098, A MK1775 Analogue

Enzymatic activity of Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 098, A MK1775 Analogue

All present enzymatic activity of Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 098, A MK1775 Analogue:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 098, A MK1775 Analogue, PDB code: 5vd7 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) 32.99 / 2.08
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 50.190, 44.550, 64.640, 90.00, 102.05, 90.00
R / Rfree (%) 20.7 / 24.8

Other elements in 5vd7:

The structure of Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 098, A MK1775 Analogue also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 098, A MK1775 Analogue (pdb code 5vd7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 098, A MK1775 Analogue, PDB code: 5vd7:

Fluorine binding site 1 out of 1 in 5vd7

Go back to Fluorine Binding Sites List in 5vd7
Fluorine binding site 1 out of 1 in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 098, A MK1775 Analogue


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 Rac-IV- 098, A MK1775 Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:42.9
occ:1.00
F25 A:99V601 0.0 42.9 1.0
C24 A:99V601 1.3 39.9 1.0
C23 A:99V601 2.4 35.5 1.0
C26 A:99V601 2.4 41.0 1.0
H332 A:99V601 2.5 58.5 1.0
H231 A:99V601 2.5 42.5 1.0
H331 A:99V601 2.7 58.5 1.0
C33 A:99V601 2.8 48.8 1.0
N27 A:99V601 2.8 46.0 1.0
HH A:TYR378 2.9 37.7 1.0
OH A:TYR378 3.4 31.4 1.0
H282 A:99V601 3.5 58.3 1.0
C22 A:99V601 3.6 31.8 1.0
C34 A:99V601 3.6 37.2 1.0
C28 A:99V601 3.7 48.6 1.0
HA2 A:GLY382 3.9 31.5 1.0
H A:GLY382 4.1 32.8 1.0
C35 A:99V601 4.1 33.9 1.0
HG21 A:ILE305 4.1 30.2 1.0
H281 A:99V601 4.2 58.3 1.0
HG22 A:ILE305 4.2 30.2 1.0
HA3 A:GLY382 4.2 31.5 1.0
HE1 A:TYR378 4.2 31.6 1.0
O A:ASN380 4.3 37.5 1.0
C32 A:99V601 4.3 50.3 1.0
N A:GLY382 4.3 27.3 1.0
CA A:GLY382 4.3 26.2 1.0
CZ A:TYR378 4.4 29.0 1.0
H341 A:99V601 4.4 44.6 1.0
HB A:ILE305 4.5 30.1 1.0
CG2 A:ILE305 4.6 25.2 1.0
H311 A:99V601 4.6 61.7 1.0
H321 A:99V601 4.6 60.4 1.0
CE1 A:TYR378 4.7 26.4 1.0
HA A:ASN380 4.7 38.6 1.0
N21 A:99V601 4.8 27.1 1.0
H322 A:99V601 4.8 60.4 1.0
H211 A:99V601 4.8 32.5 1.0
C A:ASN380 4.9 34.5 1.0
O A:CYS379 5.0 26.6 1.0
C29 A:99V601 5.0 50.3 1.0

Reference:

J.-Y.Zhu, E.Schonbrunn. Structural Basis of Wee Family Kinase Inhibition By Small Molecules To Be Published.
Page generated: Sun Dec 13 12:40:30 2020

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