Fluorine in PDB 7mgj: TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide

Enzymatic activity of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide

All present enzymatic activity of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide:
2.7.11.1;

Protein crystallography data

The structure of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide, PDB code: 7mgj was solved by L.M.Shewchuk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.96 / 2.95
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 84.183, 91.623, 88.154, 93.33, 117.69, 113.54
R / Rfree (%) 19.5 / 22.8

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide (pdb code 7mgj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide, PDB code: 7mgj:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 7mgj

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Fluorine binding site 1 out of 12 in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:52.0
occ:1.00
 F1 A:ZFS801 0.0 52.0 1.0
C17 A:ZFS801 1.4 47.0 1.0
F3 A:ZFS801 2.2 46.7 1.0
F2 A:ZFS801 2.2 46.5 1.0
C15 A:ZFS801 2.4 46.6 1.0
C14 A:ZFS801 2.8 40.8 1.0
CD2 A:LEU577 3.3 36.5 1.0
C16 A:ZFS801 3.5 45.0 1.0
CD1 A:LEU577 3.7 34.6 1.0
CD1 A:LEU516 3.7 49.9 1.0
CG A:LEU577 4.1 32.2 1.0
C13 A:ZFS801 4.1 42.9 1.0
CG1 A:VAL521 4.4 47.3 1.0
CG2 A:ILE512 4.5 59.7 1.0
CD2 A:LEU516 4.6 54.0 1.0
C11 A:ZFS801 4.7 45.7 1.0
CG A:LEU516 4.8 55.7 1.0
C12 A:ZFS801 4.9 44.0 1.0
CD2 A:HIS586 4.9 38.6 1.0

Fluorine binding site 2 out of 12 in 7mgj

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Fluorine binding site 2 out of 12 in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:46.5
occ:1.00
 F2 A:ZFS801 0.0 46.5 1.0
C17 A:ZFS801 1.4 47.0 1.0
F3 A:ZFS801 2.2 46.7 1.0
F1 A:ZFS801 2.2 52.0 1.0
C15 A:ZFS801 2.4 46.6 1.0
C14 A:ZFS801 3.1 40.8 1.0
C16 A:ZFS801 3.3 45.0 1.0
CD2 A:HIS586 3.3 38.6 1.0
NE2 A:HIS586 3.5 39.6 1.0
C A:ALA605 3.7 41.2 1.0
O A:ALA605 3.9 44.4 1.0
CB A:ASP606 3.9 44.1 1.0
N A:ASP606 4.0 42.0 1.0
CA A:ALA605 4.0 39.6 1.0
O A:VAL604 4.1 38.2 1.0
CD1 A:LEU577 4.2 34.6 1.0
CG1 A:VAL604 4.3 37.1 1.0
CG A:HIS586 4.3 40.6 1.0
C13 A:ZFS801 4.4 42.9 1.0
N A:ALA605 4.4 42.9 1.0
C A:VAL604 4.5 39.3 1.0
C11 A:ZFS801 4.5 45.7 1.0
CA A:ASP606 4.5 42.6 1.0
CE1 A:HIS586 4.5 38.6 1.0
C12 A:ZFS801 4.9 44.0 1.0
CD2 A:LEU577 4.9 36.5 1.0
ND1 A:HIS586 5.0 43.9 1.0

Fluorine binding site 3 out of 12 in 7mgj

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Fluorine binding site 3 out of 12 in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:46.7
occ:1.00
 F3 A:ZFS801 0.0 46.7 1.0
C17 A:ZFS801 1.4 47.0 1.0
F2 A:ZFS801 2.2 46.5 1.0
F1 A:ZFS801 2.2 52.0 1.0
C15 A:ZFS801 2.4 46.6 1.0
C16 A:ZFS801 2.7 45.0 1.0
O A:VAL604 3.3 38.2 1.0
C14 A:ZFS801 3.6 40.8 1.0
CG1 A:VAL521 3.6 47.3 1.0
CG2 A:ILE522 3.7 40.8 1.0
CD1 A:LEU516 3.8 49.9 1.0
CA A:ALA605 3.8 39.6 1.0
C11 A:ZFS801 4.1 45.7 1.0
C A:VAL604 4.1 39.3 1.0
C A:ALA605 4.2 41.2 1.0
O3 A:ZFS801 4.3 44.8 1.0
N A:ALA605 4.4 42.9 1.0
N A:ASP606 4.4 42.0 1.0
N A:ILE522 4.5 40.1 1.0
CB A:ILE522 4.6 42.2 1.0
C13 A:ZFS801 4.7 42.9 1.0
CB A:ALA605 4.8 38.7 1.0
CD2 A:LEU577 4.9 36.5 1.0
O A:ALA605 4.9 44.4 1.0
C12 A:ZFS801 4.9 44.0 1.0
CB A:VAL521 4.9 39.5 1.0
N3 A:ZFS801 4.9 50.4 1.0
CD1 A:LEU577 4.9 34.6 1.0

Fluorine binding site 4 out of 12 in 7mgj

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Fluorine binding site 4 out of 12 in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:38.0
occ:1.00
 F1 B:ZFS801 0.0 38.0 1.0
C17 B:ZFS801 1.3 40.4 1.0
F2 B:ZFS801 2.1 40.1 1.0
F3 B:ZFS801 2.2 46.9 1.0
C15 B:ZFS801 2.3 43.6 1.0
C14 B:ZFS801 2.7 38.5 1.0
CD2 B:LEU577 3.5 36.2 1.0
C16 B:ZFS801 3.6 47.2 1.0
CD1 B:LEU577 3.6 34.0 1.0
CD1 B:LEU516 3.8 39.6 1.0
C13 B:ZFS801 4.1 37.7 1.0
CG B:LEU577 4.2 39.9 1.0
CG2 B:ILE512 4.3 41.6 1.0
CG1 B:VAL521 4.3 35.7 1.0
CD2 B:HIS586 4.6 35.6 1.0
C11 B:ZFS801 4.7 47.7 1.0
C12 B:ZFS801 4.9 46.8 1.0
O B:VAL604 5.0 38.5 1.0

Fluorine binding site 5 out of 12 in 7mgj

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Fluorine binding site 5 out of 12 in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:40.1
occ:1.00
 F2 B:ZFS801 0.0 40.1 1.0
C17 B:ZFS801 1.4 40.4 1.0
F1 B:ZFS801 2.1 38.0 1.0
F3 B:ZFS801 2.2 46.9 1.0
C15 B:ZFS801 2.4 43.6 1.0
C16 B:ZFS801 3.2 47.2 1.0
C14 B:ZFS801 3.2 38.5 1.0
CD2 B:HIS586 3.4 35.6 1.0
C B:ALA605 3.4 41.4 1.0
O B:ALA605 3.5 41.9 1.0
NE2 B:HIS586 3.5 39.6 1.0
CA B:ALA605 3.7 39.0 1.0
CG1 B:VAL604 3.7 35.9 1.0
O B:VAL604 3.8 38.5 1.0
N B:ASP606 3.9 39.0 1.0
N B:ALA605 4.0 38.3 1.0
CB B:ASP606 4.0 43.4 1.0
C B:VAL604 4.0 41.5 1.0
CD1 B:LEU577 4.3 34.0 1.0
C11 B:ZFS801 4.4 47.7 1.0
C13 B:ZFS801 4.4 37.7 1.0
CA B:ASP606 4.5 42.6 1.0
CG B:HIS586 4.6 33.4 1.0
CB B:VAL604 4.7 41.1 1.0
CE1 B:HIS586 4.7 39.0 1.0
CG1 B:VAL521 4.9 35.7 1.0
C12 B:ZFS801 4.9 46.8 1.0

Fluorine binding site 6 out of 12 in 7mgj

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Fluorine binding site 6 out of 12 in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:46.9
occ:1.00
 F3 B:ZFS801 0.0 46.9 1.0
C17 B:ZFS801 1.4 40.4 1.0
F1 B:ZFS801 2.2 38.0 1.0
F2 B:ZFS801 2.2 40.1 1.0
C15 B:ZFS801 2.4 43.6 1.0
C16 B:ZFS801 2.8 47.2 1.0
CG1 B:VAL521 3.2 35.7 1.0
O B:VAL604 3.4 38.5 1.0
CD1 B:LEU516 3.5 39.6 1.0
C14 B:ZFS801 3.6 38.5 1.0
CG2 B:ILE522 3.8 34.3 1.0
CA B:ALA605 4.1 39.0 1.0
C11 B:ZFS801 4.2 47.7 1.0
C B:VAL604 4.2 41.5 1.0
N B:ILE522 4.5 41.8 1.0
C B:ALA605 4.5 41.4 1.0
N B:ALA605 4.5 38.3 1.0
O3 B:ZFS801 4.6 42.2 1.0
CB B:VAL521 4.6 36.2 1.0
C13 B:ZFS801 4.7 37.7 1.0
N B:ASP606 4.7 39.0 1.0
CB B:ILE522 4.8 39.8 1.0
CD2 B:LEU513 4.8 43.4 1.0
CG1 B:VAL604 4.8 35.9 1.0
CD2 B:LEU577 4.9 36.2 1.0
C12 B:ZFS801 4.9 46.8 1.0
CG B:LEU516 5.0 41.8 1.0
CD1 B:LEU577 5.0 34.0 1.0
CA B:VAL521 5.0 37.0 1.0

Fluorine binding site 7 out of 12 in 7mgj

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Fluorine binding site 7 out of 12 in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F801

b:40.0
occ:1.00
 F1 C:ZFS801 0.0 40.0 1.0
C17 C:ZFS801 1.4 45.2 1.0
F3 C:ZFS801 2.2 46.0 1.0
F2 C:ZFS801 2.2 56.8 1.0
C15 C:ZFS801 2.4 44.5 1.0
C14 C:ZFS801 2.8 42.1 1.0
CD2 C:LEU577 3.4 39.6 1.0
CD1 C:LEU577 3.6 40.5 1.0
C16 C:ZFS801 3.6 44.0 1.0
CD1 C:LEU516 3.8 48.7 1.0
CG C:LEU577 4.1 43.0 1.0
C13 C:ZFS801 4.1 45.7 1.0
CG1 C:VAL521 4.4 48.7 1.0
CD2 C:HIS586 4.6 44.9 1.0
C11 C:ZFS801 4.7 37.9 1.0
CD2 C:LEU516 4.9 49.4 1.0
CG2 C:ILE512 4.9 55.6 1.0
C12 C:ZFS801 4.9 44.1 1.0
CG C:LEU516 5.0 52.4 1.0
O C:VAL604 5.0 42.9 1.0

Fluorine binding site 8 out of 12 in 7mgj

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Fluorine binding site 8 out of 12 in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F801

b:56.8
occ:1.00
 F2 C:ZFS801 0.0 56.8 1.0
C17 C:ZFS801 1.4 45.2 1.0
F3 C:ZFS801 2.1 46.0 1.0
F1 C:ZFS801 2.2 40.0 1.0
C15 C:ZFS801 2.4 44.5 1.0
CD2 C:HIS586 3.1 44.9 1.0
NE2 C:HIS586 3.1 46.8 1.0
C14 C:ZFS801 3.2 42.1 1.0
C16 C:ZFS801 3.2 44.0 1.0
C C:ALA605 3.6 39.1 1.0
O C:ALA605 3.7 42.5 1.0
CB C:ASP606 3.7 45.6 1.0
N C:ASP606 3.9 43.3 1.0
CA C:ALA605 4.0 41.3 1.0
CE1 C:HIS586 4.0 47.3 1.0
CG C:HIS586 4.1 48.0 1.0
CG1 C:VAL604 4.2 36.2 1.0
CD1 C:LEU577 4.4 40.5 1.0
C13 C:ZFS801 4.4 45.7 1.0
CA C:ASP606 4.4 46.7 1.0
O C:VAL604 4.4 42.9 1.0
C11 C:ZFS801 4.4 37.9 1.0
N C:ALA605 4.5 42.1 1.0
ND1 C:HIS586 4.5 49.0 1.0
C C:VAL604 4.6 40.2 1.0
OD2 C:ASP606 4.7 58.0 1.0
CG C:ASP606 4.8 53.3 1.0
C12 C:ZFS801 4.9 44.1 1.0

Fluorine binding site 9 out of 12 in 7mgj

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Fluorine binding site 9 out of 12 in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F801

b:46.0
occ:1.00
 F3 C:ZFS801 0.0 46.0 1.0
C17 C:ZFS801 1.4 45.2 1.0
F2 C:ZFS801 2.1 56.8 1.0
F1 C:ZFS801 2.2 40.0 1.0
C15 C:ZFS801 2.3 44.5 1.0
C16 C:ZFS801 2.7 44.0 1.0
O C:VAL604 3.1 42.9 1.0
CA C:ALA605 3.5 41.3 1.0
C14 C:ZFS801 3.6 42.1 1.0
C C:VAL604 3.8 40.2 1.0
CG1 C:VAL521 3.9 48.7 1.0
C C:ALA605 3.9 39.1 1.0
CG2 C:ILE522 4.1 41.3 1.0
N C:ALA605 4.1 42.1 1.0
CD1 C:LEU516 4.1 48.7 1.0
C11 C:ZFS801 4.1 37.9 1.0
N C:ASP606 4.2 43.3 1.0
O3 C:ZFS801 4.4 49.1 1.0
O C:ALA605 4.5 42.5 1.0
CG1 C:VAL604 4.6 36.2 1.0
CB C:ALA605 4.6 37.9 1.0
C13 C:ZFS801 4.7 45.7 1.0
N C:ILE522 4.7 39.2 1.0
CB C:ILE522 4.8 44.4 1.0
CB C:VAL604 4.9 36.2 1.0
C12 C:ZFS801 4.9 44.1 1.0
CD1 C:LEU577 4.9 40.5 1.0
NE2 C:HIS586 4.9 46.8 1.0
CB C:ASP606 4.9 45.6 1.0
CD2 C:HIS586 4.9 44.9 1.0

Fluorine binding site 10 out of 12 in 7mgj

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Fluorine binding site 10 out of 12 in the TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of TNNI3K Complexed with N-Methyl-4-(4-(3-(3-(Trifluoromethyl) Phenyl) Ureido) Phenoxy)Picolinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F801

b:53.4
occ:1.00
 F1 D:ZFS801 0.0 53.4 1.0
C17 D:ZFS801 1.4 48.3 1.0
F2 D:ZFS801 2.2 50.2 1.0
F3 D:ZFS801 2.2 49.6 1.0
C15 D:ZFS801 2.3 48.1 1.0
C14 D:ZFS801 2.7 39.8 1.0
CD1 D:LEU577 3.5 45.9 1.0
C16 D:ZFS801 3.5 50.2 1.0
CD2 D:LEU577 3.8 48.2 1.0
CD1 D:LEU516 3.9 54.9 1.0
C13 D:ZFS801 4.0 35.9 1.0
CG2 D:ILE512 4.2 55.7 1.0
CG1 D:VAL521 4.3 44.9 1.0
CG D:LEU577 4.3 45.2 1.0
C11 D:ZFS801 4.6 47.7 1.0
CD2 D:HIS586 4.7 45.5 1.0
CD2 D:LEU516 4.7 52.6 1.0
C12 D:ZFS801 4.8 46.3 1.0
CG D:LEU516 5.0 56.2 1.0

Reference:

J.R.Patterson, A.P.Graves, P.Stoy, M.Cheung, T.A.Desai, H.Fries, G.J.Gatto Jr., D.A.Holt, L.Shewchuk, R.Totoritis, L.Wang, L.S.Kallander. Identification of Diarylurea Inhibitors of the Cardiac-Specific Kinase TNNI3K By Designing Selectivity Against VEGFR2, P38 Alpha , and B-Raf. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34699203
DOI: 10.1021/ACS.JMEDCHEM.1C00700
Page generated: Fri Aug 2 09:29:40 2024

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