Fluorine in PDB 8uak: Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Darovasertib (Nvp-LXS196) at 2.82-A Resolution

Enzymatic activity of Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Darovasertib (Nvp-LXS196) at 2.82-A Resolution

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Human Pkc Alpha (D463N, V568I, S657E) in Complex with Darovasertib (Nvp-LXS196) at 2.82-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 Darovasertib (Nvp-LXS196) at 2.82-A Resolution, PDB code: 8uak 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) 39.67 / 2.82
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 109.818, 44.532, 85.691, 90, 114.04, 90
R / Rfree (%) 20.6 / 24.3

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 Darovasertib (Nvp-LXS196) at 2.82-A Resolution (pdb code 8uak). 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 Darovasertib (Nvp-LXS196) at 2.82-A Resolution, PDB code: 8uak:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8uak

Go back to Fluorine Binding Sites List in 8uak
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 Darovasertib (Nvp-LXS196) at 2.82-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 Darovasertib (Nvp-LXS196) at 2.82-A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:69.3
occ:1.00
 F1 A:W39701 0.0 69.3 1.0
C13 A:W39701 1.3 77.4 1.0
F3 A:W39701 2.1 86.6 1.0
F2 A:W39701 2.2 69.1 1.0
C12 A:W39701 2.3 74.5 1.0
N3 A:W39701 2.6 70.8 1.0
C11 A:W39701 2.9 72.8 1.0
CG1 A:VAL353 2.9 71.6 1.0
C8 A:W39701 2.9 71.8 1.0
CB A:VAL353 3.3 77.4 1.0
C14 A:W39701 3.5 74.6 1.0
C7 A:W39701 3.6 66.3 1.0
CG2 A:VAL353 3.7 74.4 1.0
CB A:LEU345 3.7 79.2 1.0
N2 A:W39701 3.7 60.6 1.0
C9 A:W39701 4.0 73.7 1.0
C6 A:W39701 4.1 61.6 1.0
CD1 A:LEU345 4.2 83.3 1.0
N6 A:W39701 4.2 80.4 1.0
C10 A:W39701 4.5 75.9 1.0
CG A:LEU345 4.6 82.6 1.0
C4 A:W39701 4.6 57.7 1.0
C15 A:W39701 4.7 70.5 1.0
N4 A:W39701 4.7 79.5 1.0
CA A:VAL353 4.7 82.2 1.0
N A:GLY346 4.8 78.3 1.0
C A:LEU345 4.8 79.6 1.0
N7 A:W39701 4.8 66.3 1.0
CA A:LEU345 4.9 80.8 1.0
C16 A:W39701 4.9 72.5 1.0
CB A:ALA366 4.9 82.9 1.0

Fluorine binding site 2 out of 3 in 8uak

Go back to Fluorine Binding Sites List in 8uak
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 Darovasertib (Nvp-LXS196) at 2.82-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 Darovasertib (Nvp-LXS196) at 2.82-A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:69.1
occ:1.00
 F2 A:W39701 0.0 69.1 1.0
C13 A:W39701 1.3 77.4 1.0
F3 A:W39701 2.2 86.6 1.0
F1 A:W39701 2.2 69.3 1.0
C12 A:W39701 2.4 74.5 1.0
C14 A:W39701 2.7 74.6 1.0
N A:GLY346 3.2 78.3 1.0
C A:LEU345 3.4 79.6 1.0
CA A:GLY346 3.4 76.4 1.0
CB A:LEU345 3.6 79.2 1.0
O A:LEU345 3.6 79.0 1.0
C11 A:W39701 3.7 72.8 1.0
CB A:VAL353 3.8 77.4 1.0
C15 A:W39701 4.1 70.5 1.0
CA A:LEU345 4.1 80.8 1.0
C A:GLY346 4.1 81.6 1.0
CG1 A:VAL353 4.1 71.6 1.0
CG2 A:VAL353 4.2 74.4 1.0
O A:GLY346 4.3 79.7 1.0
N3 A:W39701 4.3 70.8 1.0
C18 A:W39701 4.4 62.7 1.0
C8 A:W39701 4.4 71.8 1.0
CE1 A:PHE350 4.6 73.8 1.0
C17 A:W39701 4.7 65.2 1.0
N6 A:W39701 4.7 80.4 1.0
CZ A:PHE350 4.8 78.9 1.0
O A:VAL353 4.8 85.0 1.0
C16 A:W39701 4.9 72.5 1.0
CG A:LEU345 4.9 82.6 1.0
CA A:VAL353 5.0 82.2 1.0

Fluorine binding site 3 out of 3 in 8uak

Go back to Fluorine Binding Sites List in 8uak
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 Darovasertib (Nvp-LXS196) at 2.82-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 Darovasertib (Nvp-LXS196) at 2.82-A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:86.6
occ:1.00
 F3 A:W39701 0.0 86.6 1.0
C13 A:W39701 1.3 77.4 1.0
F1 A:W39701 2.1 69.3 1.0
F2 A:W39701 2.2 69.1 1.0
C12 A:W39701 2.4 74.5 1.0
N3 A:W39701 2.9 70.8 1.0
C18 A:W39701 3.0 62.7 1.0
N7 A:W39701 3.1 66.3 1.0
C17 A:W39701 3.2 65.2 1.0
C11 A:W39701 3.2 72.8 1.0
C14 A:W39701 3.3 74.6 1.0
N2 A:W39701 3.3 60.6 1.0
C8 A:W39701 3.5 71.8 1.0
C3 A:W39701 3.8 60.6 1.0
C20 A:W39701 4.0 66.2 1.0
C4 A:W39701 4.0 57.7 1.0
C7 A:W39701 4.0 66.3 1.0
C19 A:W39701 4.0 71.7 1.0
C21 A:W39701 4.1 67.7 1.0
C6 A:W39701 4.2 61.6 1.0
N8 A:W39701 4.4 81.1 1.0
N6 A:W39701 4.4 80.4 1.0
CG2 A:VAL353 4.5 74.4 1.0
C15 A:W39701 4.5 70.5 1.0
CB A:VAL353 4.7 77.4 1.0
CG1 A:VAL353 4.8 71.6 1.0
CE1 A:PHE350 4.8 73.8 1.0
CE A:MET470 4.9 81.2 1.0
CZ A:PHE350 4.9 78.9 1.0
C9 A:W39701 4.9 73.7 1.0
C16 A:W39701 5.0 72.5 1.0
C2 A:W39701 5.0 64.2 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 00:49:30 2024

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