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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy