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Fluorine in PDB 6b5j: TNNI3K Complexed with A 4,6-Diaminopyrimidine

Enzymatic activity of TNNI3K Complexed with A 4,6-Diaminopyrimidine

All present enzymatic activity of TNNI3K Complexed with A 4,6-Diaminopyrimidine:
2.7.11.1;

Protein crystallography data

The structure of TNNI3K Complexed with A 4,6-Diaminopyrimidine, PDB code: 6b5j was solved by L.M.Shewchuk, J.Philp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 92.45 / 2.97
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 85.615, 108.193, 92.650, 90.00, 94.71, 90.00
R / Rfree (%) 20.1 / 25.8

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 A 4,6-Diaminopyrimidine (pdb code 6b5j). 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 A 4,6-Diaminopyrimidine, PDB code: 6b5j:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6b5j

Go back to Fluorine Binding Sites List in 6b5j
Fluorine binding site 1 out of 12 in the TNNI3K Complexed with A 4,6-Diaminopyrimidine


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 A 4,6-Diaminopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:52.6
occ:1.00
 F23 A:CV4801 0.0 52.6 1.0
C22 A:CV4801 1.4 52.1 1.0
F25 A:CV4801 2.2 50.3 1.0
F24 A:CV4801 2.2 50.5 1.0
C19 A:CV4801 2.4 51.9 1.0
C20 A:CV4801 2.9 49.3 1.0
C18 A:CV4801 3.5 48.4 1.0
O A:HOH905 3.8 28.2 1.0
C21 A:CV4801 4.3 45.4 1.0
C17 A:CV4801 4.7 45.2 1.0
CA A:GLY545 4.9 45.3 1.0
C16 A:CV4801 5.0 45.8 1.0

Fluorine binding site 2 out of 12 in 6b5j

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Fluorine binding site 2 out of 12 in the TNNI3K Complexed with A 4,6-Diaminopyrimidine


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 A 4,6-Diaminopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:50.5
occ:1.00
 F24 A:CV4801 0.0 50.5 1.0
C22 A:CV4801 1.4 52.1 1.0
F25 A:CV4801 2.1 50.3 1.0
F23 A:CV4801 2.2 52.6 1.0
C19 A:CV4801 2.4 51.9 1.0
C18 A:CV4801 2.9 48.4 1.0
C20 A:CV4801 3.7 49.3 1.0
C17 A:CV4801 4.2 45.2 1.0
O A:HOH905 4.4 28.2 1.0
CG2 A:ILE469 4.4 74.5 1.0
C21 A:CV4801 4.8 45.4 1.0

Fluorine binding site 3 out of 12 in 6b5j

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Fluorine binding site 3 out of 12 in the TNNI3K Complexed with A 4,6-Diaminopyrimidine


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 A 4,6-Diaminopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:50.3
occ:1.00
 F25 A:CV4801 0.0 50.3 1.0
C22 A:CV4801 1.4 52.1 1.0
F24 A:CV4801 2.1 50.5 1.0
F23 A:CV4801 2.2 52.6 1.0
C19 A:CV4801 2.4 51.9 1.0
C20 A:CV4801 2.9 49.3 1.0
C18 A:CV4801 3.5 48.4 1.0
OH A:TYR541 4.2 57.4 1.0
C21 A:CV4801 4.2 45.4 1.0
C17 A:CV4801 4.6 45.2 1.0
CG2 A:ILE469 4.9 74.5 1.0
C16 A:CV4801 4.9 45.8 1.0

Fluorine binding site 4 out of 12 in 6b5j

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Fluorine binding site 4 out of 12 in the TNNI3K Complexed with A 4,6-Diaminopyrimidine


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 A 4,6-Diaminopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:84.4
occ:1.00
 F23 B:CV4801 0.0 84.4 1.0
C22 B:CV4801 1.4 88.1 1.0
F24 B:CV4801 2.2 79.3 1.0
F25 B:CV4801 2.2 0.9 1.0
C19 B:CV4801 2.4 83.2 1.0
OG B:SER549 2.8 66.9 1.0
C20 B:CV4801 3.0 73.8 1.0
CB B:SER549 3.3 61.3 1.0
C18 B:CV4801 3.4 76.1 1.0
N B:SER546 4.3 45.8 1.0
CA B:GLY545 4.3 44.7 1.0
C21 B:CV4801 4.3 67.3 1.0
C17 B:CV4801 4.6 69.2 1.0
OG B:SER546 4.8 43.0 1.0
C B:GLY545 4.9 44.0 1.0
CA B:SER549 4.9 57.5 1.0
OE1 B:GLU553 4.9 65.6 1.0
C16 B:CV4801 4.9 65.9 1.0

Fluorine binding site 5 out of 12 in 6b5j

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Fluorine binding site 5 out of 12 in the TNNI3K Complexed with A 4,6-Diaminopyrimidine


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 A 4,6-Diaminopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:79.3
occ:1.00
 F24 B:CV4801 0.0 79.3 1.0
C22 B:CV4801 1.4 88.1 1.0
F23 B:CV4801 2.2 84.4 1.0
F25 B:CV4801 2.2 0.9 1.0
C19 B:CV4801 2.4 83.2 1.0
C18 B:CV4801 2.8 76.1 1.0
OG B:SER549 3.4 66.9 1.0
C20 B:CV4801 3.7 73.8 1.0
C17 B:CV4801 4.2 69.2 1.0
CB B:SER549 4.5 61.3 1.0
OE1 B:GLU553 4.8 65.6 1.0
C21 B:CV4801 4.8 67.3 1.0

Fluorine binding site 6 out of 12 in 6b5j

Go back to Fluorine Binding Sites List in 6b5j
Fluorine binding site 6 out of 12 in the TNNI3K Complexed with A 4,6-Diaminopyrimidine


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 A 4,6-Diaminopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:0.9
occ:1.00
 F25 B:CV4801 0.0 0.9 1.0
C22 B:CV4801 1.4 88.1 1.0
F23 B:CV4801 2.2 84.4 1.0
F24 B:CV4801 2.2 79.3 1.0
C19 B:CV4801 2.4 83.2 1.0
C20 B:CV4801 2.8 73.8 1.0
C18 B:CV4801 3.5 76.1 1.0
C21 B:CV4801 4.1 67.3 1.0
C17 B:CV4801 4.6 69.2 1.0
OG B:SER549 4.7 66.9 1.0
C16 B:CV4801 4.9 65.9 1.0

Fluorine binding site 7 out of 12 in 6b5j

Go back to Fluorine Binding Sites List in 6b5j
Fluorine binding site 7 out of 12 in the TNNI3K Complexed with A 4,6-Diaminopyrimidine


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 A 4,6-Diaminopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F801

b:76.4
occ:1.00
 F23 C:CV4801 0.0 76.4 1.0
C22 C:CV4801 1.4 75.4 1.0
F25 C:CV4801 2.2 76.7 1.0
F24 C:CV4801 2.2 72.1 1.0
C19 C:CV4801 2.4 72.0 1.0
C20 C:CV4801 2.9 62.9 1.0
C18 C:CV4801 3.5 69.3 1.0
C21 C:CV4801 4.2 62.3 1.0
C17 C:CV4801 4.6 65.8 1.0
CA C:GLY545 4.9 65.9 1.0
C16 C:CV4801 4.9 64.8 1.0

Fluorine binding site 8 out of 12 in 6b5j

Go back to Fluorine Binding Sites List in 6b5j
Fluorine binding site 8 out of 12 in the TNNI3K Complexed with A 4,6-Diaminopyrimidine


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 A 4,6-Diaminopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F801

b:72.1
occ:1.00
 F24 C:CV4801 0.0 72.1 1.0
C22 C:CV4801 1.4 75.4 1.0
F25 C:CV4801 2.2 76.7 1.0
F23 C:CV4801 2.2 76.4 1.0
C19 C:CV4801 2.4 72.0 1.0
C18 C:CV4801 2.8 69.3 1.0
C20 C:CV4801 3.7 62.9 1.0
C17 C:CV4801 4.2 65.8 1.0
C21 C:CV4801 4.8 62.3 1.0

Fluorine binding site 9 out of 12 in 6b5j

Go back to Fluorine Binding Sites List in 6b5j
Fluorine binding site 9 out of 12 in the TNNI3K Complexed with A 4,6-Diaminopyrimidine


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 A 4,6-Diaminopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F801

b:76.7
occ:1.00
 F25 C:CV4801 0.0 76.7 1.0
C22 C:CV4801 1.4 75.4 1.0
F23 C:CV4801 2.2 76.4 1.0
F24 C:CV4801 2.2 72.1 1.0
C19 C:CV4801 2.4 72.0 1.0
C20 C:CV4801 2.9 62.9 1.0
C18 C:CV4801 3.5 69.3 1.0
C21 C:CV4801 4.2 62.3 1.0
OH C:TYR541 4.4 63.0 1.0
C17 C:CV4801 4.6 65.8 1.0
C16 C:CV4801 4.9 64.8 1.0

Fluorine binding site 10 out of 12 in 6b5j

Go back to Fluorine Binding Sites List in 6b5j
Fluorine binding site 10 out of 12 in the TNNI3K Complexed with A 4,6-Diaminopyrimidine


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 A 4,6-Diaminopyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F801

b:57.7
occ:1.00
 F23 D:CV4801 0.0 57.7 1.0
C22 D:CV4801 1.4 54.2 1.0
F25 D:CV4801 2.2 49.5 1.0
F24 D:CV4801 2.2 58.1 1.0
C19 D:CV4801 2.4 52.8 1.0
C20 D:CV4801 2.9 52.1 1.0
C18 D:CV4801 3.5 52.6 1.0
C21 D:CV4801 4.2 54.0 1.0
C17 D:CV4801 4.6 51.1 1.0
C16 D:CV4801 4.9 52.0 1.0

Reference:

J.Philp, B.G.Lawhorn, A.P.Graves, L.Shewchuk, K.L.Rivera, L.J.Jolivette, D.A.Holt, G.J.Gatto, L.S.Kallander. 4,6-Diaminopyrimidines As Highly Preferred Troponin I-Interacting Kinase (TNNI3K) Inhibitors. J. Med. Chem. V. 61 3076 2018.
ISSN: ISSN 1520-4804
PubMed: 29561151
DOI: 10.1021/ACS.JMEDCHEM.8B00125
Page generated: Thu Aug 1 17:57:36 2024

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