Atomistry » Fluorine » PDB 3gww-3hkw » 3h3c
Atomistry »
  Fluorine »
    PDB 3gww-3hkw »
      3h3c »

Fluorine in PDB 3h3c: Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog

Enzymatic activity of Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog

All present enzymatic activity of Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog, PDB code: 3h3c was solved by S.Han, A.Mistry, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 37.281, 92.830, 42.843, 90.00, 92.64, 90.00
R / Rfree (%) 22.2 / 27.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog (pdb code 3h3c). 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 PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog, PDB code: 3h3c:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3h3c

Go back to Fluorine Binding Sites List in 3h3c
Fluorine binding site 1 out of 3 in the Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog


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 PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:34.6
occ:1.00
F22 A:P1E999 0.0 34.6 1.0
C15 A:P1E999 1.4 35.0 1.0
F16 A:P1E999 2.2 34.7 1.0
F21 A:P1E999 2.3 36.2 1.0
C12 A:P1E999 2.4 31.6 1.0
N8 A:P1E999 3.0 31.9 1.0
C11 A:P1E999 3.0 32.8 1.0
O A:HOH694 3.1 36.4 1.0
OD2 A:ASP567 3.3 54.6 1.0
C13 A:P1E999 3.4 27.4 1.0
CD2 A:LEU556 3.8 26.3 1.0
CG1 A:VAL487 3.9 26.4 1.0
OD1 A:ASP567 3.9 53.0 1.0
CG A:ASP567 4.0 49.2 1.0
CB A:VAL487 4.2 27.0 1.0
CG2 A:VAL487 4.2 28.0 1.0
N10 A:P1E999 4.3 29.6 1.0
C25 A:P1E999 4.3 34.6 1.0
CG A:LEU556 4.3 26.4 1.0
N14 A:P1E999 4.5 30.0 1.0
C29 A:P1E999 4.7 34.3 1.0
C24 A:P1E999 4.7 35.2 1.0
C9 A:P1E999 4.9 30.4 1.0
CE A:MET502 5.0 29.1 1.0

Fluorine binding site 2 out of 3 in 3h3c

Go back to Fluorine Binding Sites List in 3h3c
Fluorine binding site 2 out of 3 in the Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog


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 PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:34.7
occ:1.00
F16 A:P1E999 0.0 34.7 1.0
C15 A:P1E999 1.4 35.0 1.0
F22 A:P1E999 2.2 34.6 1.0
F21 A:P1E999 2.3 36.2 1.0
C12 A:P1E999 2.3 31.6 1.0
C13 A:P1E999 2.6 27.4 1.0
CB A:MET502 3.4 28.6 1.0
O A:GLU503 3.5 29.6 1.0
C11 A:P1E999 3.7 32.8 1.0
CB A:VAL487 3.9 27.0 1.0
CG A:MET502 3.9 29.7 1.0
CE A:MET502 4.0 29.1 1.0
N14 A:P1E999 4.0 30.0 1.0
CG1 A:VAL487 4.0 26.4 1.0
CE1 A:TYR505 4.2 31.1 1.0
N8 A:P1E999 4.2 31.9 1.0
CG2 A:VAL487 4.3 28.0 1.0
CD1 A:TYR505 4.4 28.9 1.0
N10 A:P1E999 4.7 29.6 1.0
C A:GLU503 4.7 31.6 1.0
SD A:MET502 4.7 28.1 1.0
CA A:MET502 4.8 29.6 1.0
CB A:ALA455 4.8 29.8 1.0
O A:HOH694 4.8 36.4 1.0
C9 A:P1E999 4.8 30.4 1.0
OD1 A:ASP567 4.9 53.0 1.0
N A:GLU503 4.9 31.2 1.0
OD2 A:ASP567 4.9 54.6 1.0
C A:MET502 5.0 30.1 1.0

Fluorine binding site 3 out of 3 in 3h3c

Go back to Fluorine Binding Sites List in 3h3c
Fluorine binding site 3 out of 3 in the Crystal Structure of PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog


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 PYK2 in Complex with Sulfoximine- Substituted Trifluoromethylpyrimidine Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:36.2
occ:1.00
F21 A:P1E999 0.0 36.2 1.0
C15 A:P1E999 1.4 35.0 1.0
F22 A:P1E999 2.3 34.6 1.0
F16 A:P1E999 2.3 34.7 1.0
C12 A:P1E999 2.4 31.6 1.0
N8 A:P1E999 3.0 31.9 1.0
C11 A:P1E999 3.0 32.8 1.0
O A:HOH694 3.2 36.4 1.0
C13 A:P1E999 3.4 27.4 1.0
CG A:MET502 3.7 29.7 1.0
CB A:MET502 3.9 28.6 1.0
CB A:ALA455 4.0 29.8 1.0
CD A:LYS457 4.0 34.1 1.0
OD1 A:ASP567 4.1 53.0 1.0
N10 A:P1E999 4.2 29.6 1.0
C25 A:P1E999 4.3 34.6 1.0
CG A:LYS457 4.4 29.6 1.0
CE A:LYS457 4.5 37.0 1.0
N14 A:P1E999 4.5 30.0 1.0
OD2 A:ASP567 4.6 54.6 1.0
C28 A:P1E999 4.7 37.6 1.0
CG A:ASP567 4.8 49.2 1.0
C9 A:P1E999 4.8 30.4 1.0
CE A:MET502 4.9 29.1 1.0
CG1 A:VAL439 4.9 27.2 1.0
SD A:MET502 5.0 28.1 1.0

Reference:

D.P.Walker, M.P.Zawistoski, M.A.Mcglynn, J.C.Li, D.W.Kung, P.C.Bonnette, A.Baumann, L.Buckbinder, J.A.Houser, J.Boer, A.Mistry, S.Han, L.Xing, A.Guzman-Perez. Sulfoximine-Substituted Trifluoromethylpyrimidine Analogs As Inhibitors of Proline-Rich Tyrosine Kinase 2 (PYK2) Show Reduced Herg Activity. Bioorg.Med.Chem.Lett. V. 19 3253 2009.
ISSN: ISSN 0960-894X
PubMed: 19428251
DOI: 10.1016/J.BMCL.2009.04.093
Page generated: Sun Dec 13 11:47:26 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy