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

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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

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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

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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: Sun Dec 13 12:45:05 2020

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