Fluorine in PDB 8u37: Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution

Enzymatic activity of Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution:
2.7.11.13;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution, PDB code: 8u37 was solved by M.J.Romanowski, J.Lam, M.Visser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.66 / 2.48
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 107.851, 44.41, 84.789, 90, 114.62, 90
R / Rfree (%) 21.8 / 25.8

Other elements in 8u37:

The structure of Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution (pdb code 8u37). 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 the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution, PDB code: 8u37:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8u37

Go back to Fluorine Binding Sites List in 8u37
Fluorine binding site 1 out of 3 in the Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution


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 the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:61.1
occ:1.00
 F1 A:V5U701 0.0 61.1 1.0
C22 A:V5U701 1.4 67.5 1.0
O2 A:V5U701 2.2 64.6 1.0
F3 A:V5U701 2.2 70.8 1.0
F2 A:V5U701 2.2 64.0 1.0
N4 A:V5U701 3.0 60.8 1.0
N2 A:V5U701 3.1 57.7 1.0
C5 A:V5U701 3.2 58.0 1.0
C4 A:V5U701 3.2 56.5 1.0
C18 A:V5U701 3.4 68.0 1.0
C10 A:V5U701 3.5 59.7 1.0
N6 A:V5U701 3.5 60.6 1.0
CG2 A:VAL353 3.6 64.9 1.0
CB A:VAL353 4.0 67.1 1.0
C9 A:V5U701 4.0 64.2 1.0
C1 A:V5U701 4.1 59.0 1.0
C3 A:V5U701 4.1 56.9 1.0
C12 A:V5U701 4.2 62.4 1.0
C6 A:V5U701 4.2 61.4 1.0
CG1 A:VAL353 4.3 64.4 1.0
C17 A:V5U701 4.3 67.1 1.0
CE1 A:PHE350 4.3 71.2 1.0
C19 A:V5U701 4.3 66.1 1.0
C13 A:V5U701 4.3 63.0 1.0
C16 A:V5U701 4.3 61.6 1.0
CZ A:PHE350 4.4 68.7 1.0
C7 A:V5U701 4.7 56.7 1.0
CD1 A:PHE350 4.7 72.4 1.0
C2 A:V5U701 4.8 48.6 1.0
N1 A:V5U701 4.8 60.0 1.0
CE2 A:PHE350 4.9 73.2 1.0

Fluorine binding site 2 out of 3 in 8u37

Go back to Fluorine Binding Sites List in 8u37
Fluorine binding site 2 out of 3 in the Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution


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 the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:64.0
occ:1.00
 F2 A:V5U701 0.0 64.0 1.0
C22 A:V5U701 1.4 67.5 1.0
F3 A:V5U701 2.2 70.8 1.0
F1 A:V5U701 2.2 61.1 1.0
O2 A:V5U701 2.3 64.6 1.0
C18 A:V5U701 3.0 68.0 1.0
C19 A:V5U701 3.1 66.1 1.0
CA A:GLY346 3.4 65.5 1.0
N A:GLY346 3.5 66.6 1.0
C A:LEU345 3.7 68.5 1.0
O A:LEU345 3.8 68.2 1.0
C A:GLY346 4.1 73.5 1.0
CZ A:PHE350 4.2 68.7 1.0
C17 A:V5U701 4.2 67.1 1.0
C20 A:V5U701 4.3 66.3 1.0
CB A:LEU345 4.4 67.9 1.0
CE1 A:PHE350 4.4 71.2 1.0
CB A:VAL353 4.4 67.1 1.0
C9 A:V5U701 4.4 64.2 1.0
O A:GLY346 4.5 72.9 1.0
C10 A:V5U701 4.6 59.7 1.0
C11 A:V5U701 4.6 65.0 1.0
CG2 A:VAL353 4.6 64.9 1.0
N2 A:V5U701 4.7 57.7 1.0
CA A:LEU345 4.7 69.6 1.0
N6 A:V5U701 4.7 60.6 1.0
N A:LYS347 4.9 72.5 1.0
C16 A:V5U701 4.9 61.6 1.0
CG1 A:VAL353 4.9 64.4 1.0
CE2 A:PHE350 5.0 73.2 1.0

Fluorine binding site 3 out of 3 in 8u37

Go back to Fluorine Binding Sites List in 8u37
Fluorine binding site 3 out of 3 in the Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution


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 the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Nvp-CJL037 at 2.48-A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:70.8
occ:1.00
 F3 A:V5U701 0.0 70.8 1.0
C22 A:V5U701 1.4 67.5 1.0
F2 A:V5U701 2.2 64.0 1.0
F1 A:V5U701 2.2 61.1 1.0
O2 A:V5U701 2.2 64.6 1.0
C18 A:V5U701 2.6 68.0 1.0
C17 A:V5U701 3.1 67.1 1.0
CG1 A:VAL353 3.2 64.4 1.0
N6 A:V5U701 3.2 60.6 1.0
CB A:VAL353 3.3 67.1 1.0
CB A:LEU345 3.3 67.9 1.0
C16 A:V5U701 3.4 61.6 1.0
C19 A:V5U701 3.4 66.1 1.0
CG2 A:VAL353 3.9 64.9 1.0
N A:GLY346 4.1 66.6 1.0
C A:LEU345 4.1 68.5 1.0
N7 A:V5U701 4.1 70.8 1.0
N4 A:V5U701 4.2 60.8 1.0
CD1 A:LEU345 4.2 71.5 1.0
C13 A:V5U701 4.3 63.0 1.0
CA A:LEU345 4.3 69.6 1.0
CG A:LEU345 4.3 71.2 1.0
C20 A:V5U701 4.4 66.3 1.0
C15 A:V5U701 4.5 64.7 1.0
O A:LEU345 4.5 68.2 1.0
C21 A:V5U701 4.6 64.1 1.0
CA A:GLY346 4.6 65.5 1.0
CA A:VAL353 4.7 67.8 1.0
O A:VAL353 4.7 70.3 1.0
C12 A:V5U701 4.8 62.4 1.0
C4 A:V5U701 4.9 56.5 1.0
C A:VAL353 4.9 70.1 1.0
N2 A:V5U701 5.0 57.7 1.0

Reference:

M.Visser, J.P.N.Papillon, M.Luzzio, M.J.Lamarche, J.Fan, W.Michael, D.Wang, A.Zhang, C.Straub, S.Mathieu, M.Kato, M.Palermo, C.Chen, T.Ramsey, C.Joud, R.Barrett, A.Vattay, R.Guo, A.Bric, F.Chung, G.Liang, M.J.Romanowski, J.Lam, S.Thohan, F.Atassi, A.Wylie, V.G.Cooke. Discovery of Darovasertib (Nvp-LXS196), A Pan-Pkc Inhibitor For the Treatment of Metastatic Uveal Melanoma. J.Med.Chem. V. 67 1447 2024.
ISSN: ISSN 0022-2623
PubMed: 38198520
DOI: 10.1021/ACS.JMEDCHEM.3C02002
Page generated: Sat Aug 3 00:47:50 2024

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