Fluorine in PDB 7q4a: Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib

Enzymatic activity of Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib

All present enzymatic activity of Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib:
2.7.11.1;

Protein crystallography data

The structure of Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib, PDB code: 7q4a was solved by C.Swale, V.Bellini, M.Bowler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.62 / 2.31
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 96.771, 96.771, 112.48, 90, 90, 90
R / Rfree (%) 20.2 / 21.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib (pdb code 7q4a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib, PDB code: 7q4a:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7q4a

Go back to Fluorine Binding Sites List in 7q4a
Fluorine binding site 1 out of 6 in the Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:52.2
occ:1.00
 F20 A:A9I401 0.0 52.2 1.0
C18 A:A9I401 1.4 57.1 1.0
C17 A:A9I401 2.4 56.8 1.0
C19 A:A9I401 2.4 54.9 1.0
N21 A:A9I401 2.7 48.5 1.0
CB A:CYS181 3.0 63.2 1.0
SG A:CYS181 3.4 68.0 1.0
O28 A:A9I401 3.6 49.4 1.0
C14 A:A9I401 3.6 48.7 1.0
C16 A:A9I401 3.7 53.8 1.0
CB A:PHE183 3.8 62.6 1.0
CD1 A:LEU170 3.9 61.5 1.0
C22 A:A9I401 4.1 52.7 1.0
C15 A:A9I401 4.1 53.2 1.0
CG1 A:VAL99 4.2 38.5 1.0
CG2 A:VAL99 4.3 46.2 1.0
CA A:CYS181 4.4 47.2 1.0
CG A:PHE183 4.4 62.4 1.0
N A:ASP182 4.6 42.7 1.0
CB A:VAL99 4.6 45.9 1.0
C27 A:A9I401 4.6 53.4 1.0
CD2 A:PHE183 4.8 71.5 1.0
N A:PHE183 4.8 55.6 1.0
O13 A:A9I401 4.8 57.3 1.0
C10 A:A9I401 4.9 54.2 1.0
CE2 A:PHE115 4.9 46.3 1.0
C A:CYS181 4.9 53.1 1.0
O23 A:A9I401 4.9 57.3 1.0
CA A:PHE183 4.9 55.9 1.0
CG A:LEU170 4.9 63.7 1.0
C24 A:A9I401 4.9 53.7 1.0
CD2 A:PHE115 5.0 49.0 1.0

Fluorine binding site 2 out of 6 in 7q4a

Go back to Fluorine Binding Sites List in 7q4a
Fluorine binding site 2 out of 6 in the Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:53.1
occ:1.00
 F36 A:A9I401 0.0 53.1 1.0
C33 A:A9I401 1.4 46.8 1.0
C32 A:A9I401 2.4 47.4 1.0
C34 A:A9I401 2.4 48.8 1.0
CD2 A:LEU154 3.2 62.7 1.0
C31 A:A9I401 3.7 48.8 1.0
C35 A:A9I401 3.7 46.3 1.0
CD2 A:HIS161 3.7 55.0 1.0
CD1 A:LEU154 3.7 49.5 1.0
CG1 A:VAL180 3.8 44.3 1.0
CD1 A:LEU87 3.8 45.0 1.0
CG A:LEU154 4.0 48.9 1.0
CD1 A:ILE98 4.0 52.0 1.0
C30 A:A9I401 4.2 50.0 1.0
CG2 A:ILE98 4.2 32.7 1.0
NE2 A:HIS161 4.4 46.0 1.0
O A:VAL180 4.6 42.3 1.0
CG A:HIS161 4.7 50.8 1.0
CB A:VAL180 4.7 51.0 1.0
C A:VAL180 4.8 48.3 1.0

Fluorine binding site 3 out of 6 in 7q4a

Go back to Fluorine Binding Sites List in 7q4a
Fluorine binding site 3 out of 6 in the Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:66.8
occ:1.00
 F37 A:A9I401 0.0 66.8 1.0
C15 A:A9I401 1.4 53.2 1.0
C14 A:A9I401 2.4 48.7 1.0
C16 A:A9I401 2.4 53.8 1.0
O13 A:A9I401 2.8 57.3 1.0
CG2 A:VAL50 3.4 59.0 1.0
CG1 A:VAL50 3.5 47.6 1.0
C19 A:A9I401 3.7 54.9 1.0
C17 A:A9I401 3.7 56.8 1.0
CB A:LYS65 3.7 51.7 1.0
C11 A:A9I401 3.9 58.5 1.0
CD1 A:PHE115 4.0 55.8 1.0
CE2 A:PHE183 4.1 78.8 1.0
CB A:VAL50 4.1 58.8 1.0
C18 A:A9I401 4.1 57.1 1.0
CZ A:PHE183 4.2 80.8 1.0
CG A:LYS65 4.2 52.7 1.0
CE1 A:PHE115 4.2 46.2 1.0
CA A:LYS65 4.3 44.8 1.0
CD A:LYS65 4.3 64.6 1.0
N A:LYS65 4.3 44.8 1.0
C10 A:A9I401 4.4 54.2 1.0
CB A:ALA63 4.5 51.9 1.0
CD2 A:PHE183 4.6 71.5 1.0
CE1 A:PHE183 4.7 73.0 1.0
CG A:PHE115 4.8 59.0 1.0
O23 A:A9I401 4.9 57.3 1.0
N21 A:A9I401 4.9 48.5 1.0
C A:ILE64 5.0 52.1 1.0

Fluorine binding site 4 out of 6 in 7q4a

Go back to Fluorine Binding Sites List in 7q4a
Fluorine binding site 4 out of 6 in the Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:55.2
occ:1.00
 F20 B:A9I401 0.0 55.2 1.0
C18 B:A9I401 1.4 56.7 1.0
C17 B:A9I401 2.4 55.0 1.0
C19 B:A9I401 2.4 54.0 1.0
N21 B:A9I401 2.7 50.5 1.0
CB B:CYS181 3.0 38.5 1.0
SG B:CYS181 3.2 57.9 1.0
O28 B:A9I401 3.5 51.4 1.0
C16 B:A9I401 3.6 54.0 1.0
C14 B:A9I401 3.7 53.8 1.0
CA B:CYS181 3.9 42.6 1.0
CG1 B:VAL99 3.9 40.6 1.0
N B:ASP182 4.1 39.3 1.0
C15 B:A9I401 4.1 57.7 1.0
C22 B:A9I401 4.2 47.8 1.0
N B:PHE183 4.4 52.5 1.0
CG2 B:VAL99 4.4 46.9 1.0
CA B:PHE183 4.4 64.8 1.0
CB B:VAL99 4.4 43.2 1.0
C B:CYS181 4.5 40.6 1.0
CG B:PHE183 4.5 70.5 1.0
C B:ASP182 4.5 53.7 1.0
C27 B:A9I401 4.6 54.8 1.0
CD2 B:PHE183 4.6 74.1 1.0
CB B:PHE183 4.7 69.2 1.0
CD1 B:PHE183 4.8 68.4 1.0
O B:ASP182 4.8 54.7 1.0
CD1 B:LEU170 4.8 64.6 1.0
O13 B:A9I401 4.8 56.1 1.0
C10 B:A9I401 4.9 52.0 1.0
O23 B:A9I401 4.9 50.1 1.0
C24 B:A9I401 4.9 51.7 1.0
CE2 B:PHE115 5.0 46.7 1.0

Fluorine binding site 5 out of 6 in 7q4a

Go back to Fluorine Binding Sites List in 7q4a
Fluorine binding site 5 out of 6 in the Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:52.6
occ:1.00
 F36 B:A9I401 0.0 52.6 1.0
C33 B:A9I401 1.4 48.9 1.0
C34 B:A9I401 2.4 52.3 1.0
C32 B:A9I401 2.4 42.6 1.0
CD2 B:LEU154 3.2 47.8 1.0
CD1 B:LEU154 3.4 48.1 1.0
CD2 B:HIS161 3.5 58.3 1.0
C35 B:A9I401 3.7 45.5 1.0
C31 B:A9I401 3.7 49.2 1.0
CG1 B:VAL180 3.8 32.5 1.0
CG B:LEU154 3.8 55.5 1.0
CD1 B:LEU87 4.0 42.6 1.0
C30 B:A9I401 4.1 53.7 1.0
NE2 B:HIS161 4.3 45.7 1.0
CG B:HIS161 4.4 41.2 1.0
CG1 B:ILE98 4.6 51.9 1.0
CB B:HIS161 4.7 45.0 1.0
CB B:VAL180 4.8 35.0 1.0
CG2 B:ILE98 4.8 35.7 1.0
O B:VAL180 4.8 47.9 1.0

Fluorine binding site 6 out of 6 in 7q4a

Go back to Fluorine Binding Sites List in 7q4a
Fluorine binding site 6 out of 6 in the Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Toxoplasma Gondii PRP4K Kinase Domain (L715F) Bound to Altiratinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:67.3
occ:1.00
 F37 B:A9I401 0.0 67.3 1.0
C15 B:A9I401 1.4 57.7 1.0
C14 B:A9I401 2.4 53.8 1.0
C16 B:A9I401 2.4 54.0 1.0
O13 B:A9I401 2.7 56.1 1.0
CG2 B:VAL50 3.5 55.0 1.0
CG1 B:VAL50 3.6 57.2 1.0
CB B:LYS65 3.6 50.0 1.0
C17 B:A9I401 3.7 55.0 1.0
C19 B:A9I401 3.7 54.0 1.0
CD1 B:PHE115 3.8 52.4 1.0
C11 B:A9I401 4.0 57.2 1.0
CE1 B:PHE115 4.0 47.7 1.0
C18 B:A9I401 4.1 56.7 1.0
CG B:LYS65 4.2 46.4 1.0
CB B:VAL50 4.2 55.8 1.0
CE1 B:PHE183 4.2 75.9 1.0
CD B:LYS65 4.2 52.2 1.0
N B:LYS65 4.2 51.5 1.0
CA B:LYS65 4.3 52.1 1.0
CB B:ALA63 4.4 51.6 1.0
C10 B:A9I401 4.5 52.0 1.0
CG B:PHE115 4.7 44.7 1.0
CZ B:PHE183 4.7 78.0 1.0
C B:ILE64 4.7 57.3 1.0
CZ B:PHE115 4.9 53.8 1.0
O23 B:A9I401 4.9 50.1 1.0
N21 B:A9I401 4.9 50.5 1.0
CD1 B:PHE183 4.9 68.4 1.0
C B:ALA63 5.0 59.1 1.0

Reference:

C.Swale, V.Bellini, M.W.Bowler, N.Flore, M.P.Brenier-Pinchart, D.Cannella, L.Belmudes, C.Mas, Y.Coute, F.Laurent, A.Scherf, A.Bougdour, M.A.Hakimi. Altiratinib Blocks Toxoplasma Gondii and Plasmodium Falciparum Development By Selectively Targeting A Spliceosome Kinase. Sci Transl Med V. 14 N3231 2022.
ISSN: ESSN 1946-6242
PubMed: 35921477
DOI: 10.1126/SCITRANSLMED.ABN3231
Page generated: Wed Apr 5 00:37:32 2023

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