Bromine in PDB 4yff: TNNI3K Complexed with Inhibitor 2

All present enzymatic activity of TNNI3K Complexed with Inhibitor 2:
2.7.11.1;

The structure of TNNI3K Complexed with Inhibitor 2, PDB code: 4yff was solved by L.M.Shewchuk, L.Wang, B.G.Lawhorn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 3.07
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	85.447, 106.071, 93.239, 90.00, 93.78, 90.00
R / Rfree (%)	20.9 / 25.1

The binding sites of Bromine atom in the TNNI3K Complexed with Inhibitor 2 (pdb code 4yff). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the TNNI3K Complexed with Inhibitor 2, PDB code: 4yff:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the TNNI3K Complexed with Inhibitor 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of TNNI3K Complexed with Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br801 b:93.8 occ:1.00 BR2 A:4CV801 0.0 93.8 1.0 C26 A:4CV801 1.9 66.2 1.0 C25 A:4CV801 2.9 65.4 1.0 C28 A:4CV801 3.0 68.1 1.0 N18 A:4CV801 3.4 58.8 1.0 C19 A:4CV801 3.6 60.3 1.0 C13 A:4CV801 3.6 64.5 1.0 C12 A:4CV801 3.9 64.5 1.0 CD1 A:ILE469 3.9 90.2 1.0 O A:ILE469 4.0 87.2 1.0 N11 A:4CV801 4.0 65.1 1.0 N24 A:4CV801 4.0 67.0 1.0 C23 A:4CV801 4.1 70.8 1.0 CB A:ILE469 4.4 93.3 1.0 CG1 A:ILE469 4.4 92.7 1.0 C17 A:4CV801 4.6 61.0 1.0 O14 A:4CV801 4.7 61.3 1.0 C A:ILE469 4.7 90.9 1.0 C15 A:4CV801 4.8 63.5 1.0 CD2 A:LEU595 4.8 74.3 1.0 C10 A:4CV801 4.8 62.6 1.0 N20 A:4CV801 4.9 55.5 1.0

Bromine binding site 2 out of 4 in the TNNI3K Complexed with Inhibitor 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of TNNI3K Complexed with Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br801 b:0.8 occ:1.00 BR2 B:4CV801 0.0 0.8 1.0 C26 B:4CV801 1.9 78.0 1.0 C25 B:4CV801 2.9 73.1 1.0 C28 B:4CV801 3.0 69.1 1.0 N18 B:4CV801 3.3 65.9 1.0 C13 B:4CV801 3.5 67.2 1.0 C19 B:4CV801 3.6 62.9 1.0 C12 B:4CV801 3.7 65.5 1.0 N11 B:4CV801 3.9 63.2 1.0 N24 B:4CV801 4.0 75.7 1.0 C23 B:4CV801 4.1 74.5 1.0 CD1 B:ILE469 4.1 0.4 1.0 O B:ILE469 4.2 0.0 1.0 C17 B:4CV801 4.5 59.3 1.0 CD2 B:LEU595 4.6 66.5 1.0 O14 B:4CV801 4.6 65.3 1.0 CG1 B:ILE469 4.6 0.3 1.0 CB B:ILE469 4.6 0.8 1.0 C15 B:4CV801 4.7 63.4 1.0 C10 B:4CV801 4.7 60.1 1.0 C B:ILE469 4.8 0.9 1.0 N20 B:4CV801 4.9 59.9 1.0 C16 B:4CV801 4.9 66.5 1.0

Bromine binding site 3 out of 4 in the TNNI3K Complexed with Inhibitor 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of TNNI3K Complexed with Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br801 b:0.6 occ:1.00 BR2 C:4CV801 0.0 0.6 1.0 C26 C:4CV801 1.9 99.0 1.0 C25 C:4CV801 2.9 95.9 1.0 C28 C:4CV801 3.0 93.2 1.0 N18 C:4CV801 3.4 83.4 1.0 C13 C:4CV801 3.6 73.5 1.0 C19 C:4CV801 3.6 87.4 1.0 O C:ILE469 3.7 94.6 1.0 C12 C:4CV801 3.9 73.4 1.0 N11 C:4CV801 4.0 78.0 1.0 N24 C:4CV801 4.0 94.8 1.0 C23 C:4CV801 4.1 91.5 1.0 CD1 C:ILE469 4.2 1.0 1.0 C C:ILE469 4.5 98.7 1.0 C17 C:4CV801 4.6 77.2 1.0 CB C:ILE469 4.6 0.3 1.0 CG1 C:ILE469 4.7 0.4 1.0 O14 C:4CV801 4.7 76.4 1.0 C15 C:4CV801 4.8 77.0 1.0 C10 C:4CV801 4.8 80.3 1.0 CD2 C:LEU595 4.9 73.6 1.0 N20 C:4CV801 4.9 86.1 1.0 C16 C:4CV801 5.0 74.9 1.0

Bromine binding site 4 out of 4 in the TNNI3K Complexed with Inhibitor 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of TNNI3K Complexed with Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br801 b:97.4 occ:1.00 BR2 D:4CV801 0.0 97.4 1.0 C26 D:4CV801 1.9 84.3 1.0 C25 D:4CV801 2.9 87.7 1.0 C28 D:4CV801 3.0 75.4 1.0 N18 D:4CV801 3.4 61.9 1.0 C19 D:4CV801 3.6 64.2 1.0 C13 D:4CV801 3.6 59.1 1.0 O D:ILE469 3.8 83.5 1.0 C12 D:4CV801 3.9 57.7 1.0 CD1 D:ILE469 4.0 77.1 1.0 N11 D:4CV801 4.0 61.9 1.0 N24 D:4CV801 4.0 83.2 1.0 C23 D:4CV801 4.1 77.2 1.0 CG1 D:ILE469 4.5 78.7 1.0 CB D:ILE469 4.5 81.4 1.0 C17 D:4CV801 4.6 62.3 1.0 C D:ILE469 4.6 80.2 1.0 O14 D:4CV801 4.7 65.6 1.0 C10 D:4CV801 4.8 62.8 1.0 C15 D:4CV801 4.8 66.1 1.0 CD2 D:LEU595 4.8 64.0 1.0 N20 D:4CV801 4.9 68.0 1.0

B.G.Lawhorn, J.Philp, Y.Zhao, C.Louer, M.Hammond, M.Cheung, H.Fries, A.P.Graves, L.Shewchuk, L.Wang, J.E.Cottom, H.Qi, H.Zhao, R.Totoritis, G.Zhang, B.Schwartz, H.Li, S.Sweitzer, D.A.Holt, G.J.Gatto, L.S.Kallander. Identification of Purines and 7-Deazapurines As Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K). J.Med.Chem. V. 58 7431 2015.
ISSN: ISSN 0022-2623
PubMed: 26355916
DOI: 10.1021/ACS.JMEDCHEM.5B00931