Bromine in PDB 8hmt: The Complex of ACK1 with the Inhibitor 2-142

All present enzymatic activity of The Complex of ACK1 with the Inhibitor 2-142:
2.7.10.2; 2.7.11.1;

The structure of The Complex of ACK1 with the Inhibitor 2-142, PDB code: 8hmt was solved by S.Zhu, X.Y.Xiaoyun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.71 / 3.17
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.71, 133.01, 110.667, 90, 90.35, 90
R / Rfree (%)	20.6 / 26.4

The binding sites of Bromine atom in the The Complex of ACK1 with the Inhibitor 2-142 (pdb code 8hmt). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the The Complex of ACK1 with the Inhibitor 2-142, PDB code: 8hmt:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the The Complex of ACK1 with the Inhibitor 2-142


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of The Complex of ACK1 with the Inhibitor 2-142 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:161.0 occ:1.00 BR1 A:LWX401 0.0 161.0 1.0 C31 A:LWX401 1.9 51.4 1.0 C30 A:LWX401 2.8 48.3 1.0 C33 A:LWX401 2.9 42.0 1.0 C29 A:LWX401 3.1 36.5 1.0 C28 A:LWX401 3.6 39.4 1.0 CB A:LYS158 3.7 36.0 1.0 OG1 A:THR205 3.8 39.3 1.0 C37 A:LWX401 3.8 33.4 1.0 O38 A:LWX401 3.8 40.0 1.0 CG2 A:THR205 3.8 33.2 1.0 N A:LYS158 3.9 31.5 1.0 C34 A:LWX401 4.1 51.2 1.0 CG1 A:VAL140 4.2 28.0 1.0 C36 A:LWX401 4.2 31.7 1.0 CB A:ALA156 4.3 25.2 1.0 O A:MET203 4.3 30.6 1.0 CA A:LYS158 4.4 37.5 1.0 CE A:LYS158 4.4 56.0 1.0 C A:VAL157 4.4 31.2 1.0 CB A:THR205 4.5 28.7 1.0 CG2 A:VAL140 4.5 44.9 1.0 C A:ALA156 4.5 29.1 1.0 N A:VAL157 4.5 27.7 1.0 O A:ALA156 4.6 34.8 1.0 N21 A:LWX401 4.6 31.5 1.0 CA A:VAL157 4.7 23.8 1.0 C35 A:LWX401 4.7 24.8 1.0 C19 A:LWX401 4.8 29.0 1.0 CB A:MET203 4.9 30.0 1.0 CG A:LYS158 4.9 38.4 1.0 CB A:VAL140 4.9 26.1 1.0

Bromine binding site 2 out of 4 in the The Complex of ACK1 with the Inhibitor 2-142


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of The Complex of ACK1 with the Inhibitor 2-142 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:125.9 occ:1.00 BR1 B:LWX401 0.0 125.9 1.0 C31 B:LWX401 1.9 50.1 1.0 C33 B:LWX401 2.9 45.4 1.0 C30 B:LWX401 2.9 49.8 1.0 C29 B:LWX401 3.2 40.1 1.0 CG2 B:THR205 3.5 30.7 1.0 OG1 B:THR205 3.6 38.1 1.0 CB B:LYS158 3.7 29.6 1.0 C37 B:LWX401 3.7 39.2 1.0 C28 B:LWX401 3.9 37.5 1.0 N B:LYS158 3.9 26.7 1.0 CB B:ALA156 4.1 21.6 1.0 C34 B:LWX401 4.1 32.6 1.0 O38 B:LWX401 4.2 40.2 1.0 C B:ALA156 4.2 30.3 1.0 C36 B:LWX401 4.2 32.7 1.0 O B:ALA156 4.2 39.8 1.0 CB B:THR205 4.2 30.7 1.0 C B:VAL157 4.2 24.9 1.0 N B:VAL157 4.3 28.6 1.0 CG1 B:VAL140 4.3 30.5 1.0 CA B:LYS158 4.4 32.6 1.0 O B:MET203 4.4 25.7 1.0 CG2 B:VAL140 4.5 41.4 1.0 CA B:VAL157 4.5 19.3 1.0 C35 B:LWX401 4.7 13.5 1.0 CD B:LYS158 4.7 32.4 1.0 C19 B:LWX401 4.7 35.0 1.0 CG B:LYS158 4.8 29.4 1.0 N B:THR205 4.8 33.1 1.0 CA B:ALA156 4.8 24.4 1.0 O B:VAL157 4.9 26.5 1.0 N21 B:LWX401 4.9 32.4 1.0 CB B:MET203 5.0 31.5 1.0 CB B:VAL140 5.0 31.9 1.0 C B:MET203 5.0 23.0 1.0

Bromine binding site 3 out of 4 in the The Complex of ACK1 with the Inhibitor 2-142


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of The Complex of ACK1 with the Inhibitor 2-142 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br401 b:79.2 occ:1.00 BR1 C:LWX401 0.0 79.2 1.0 C31 C:LWX401 1.9 62.1 1.0 C30 C:LWX401 2.8 43.3 1.0 C33 C:LWX401 2.9 45.6 1.0 C29 C:LWX401 3.1 30.8 1.0 C37 C:LWX401 3.5 36.5 1.0 OG1 C:THR205 3.6 37.6 1.0 CB C:LYS158 3.7 35.9 1.0 C28 C:LWX401 3.8 32.0 1.0 CG2 C:THR205 3.9 30.2 1.0 N C:LYS158 3.9 36.0 1.0 O38 C:LWX401 4.1 48.1 1.0 CB C:ALA156 4.1 31.9 1.0 O C:ALA156 4.1 29.8 1.0 C C:ALA156 4.1 36.5 1.0 C34 C:LWX401 4.2 40.0 1.0 C36 C:LWX401 4.2 42.4 1.0 CG1 C:VAL140 4.2 28.4 1.0 N C:VAL157 4.2 35.4 1.0 C C:VAL157 4.3 39.8 1.0 CA C:LYS158 4.4 35.1 1.0 CB C:THR205 4.4 34.5 1.0 CG2 C:VAL140 4.4 41.2 1.0 CA C:VAL157 4.5 29.2 1.0 C19 C:LWX401 4.5 24.1 1.0 O C:MET203 4.6 39.7 1.0 C35 C:LWX401 4.7 50.0 1.0 N21 C:LWX401 4.7 31.4 1.0 CA C:ALA156 4.8 34.6 1.0 CG C:LYS158 4.9 47.5 1.0 O C:VAL157 4.9 36.2 1.0 CB C:VAL140 5.0 31.6 1.0 CD C:LYS158 5.0 54.0 1.0

Bromine binding site 4 out of 4 in the The Complex of ACK1 with the Inhibitor 2-142


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of The Complex of ACK1 with the Inhibitor 2-142 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br401 b:83.2 occ:1.00 BR1 D:LWX401 0.0 83.2 1.0 C31 D:LWX401 1.9 67.6 1.0 C33 D:LWX401 2.9 65.2 1.0 C30 D:LWX401 2.9 58.9 1.0 C29 D:LWX401 3.1 46.2 1.0 O D:ALA156 3.7 28.8 1.0 CG1 D:VAL140 3.7 28.6 1.0 C37 D:LWX401 3.7 36.2 1.0 C28 D:LWX401 3.7 36.9 1.0 OG1 D:THR205 3.8 39.0 1.0 CG D:LYS158 3.8 32.8 1.0 CG2 D:THR205 3.9 27.9 1.0 O38 D:LWX401 3.9 40.3 1.0 CB D:LYS158 3.9 38.2 1.0 N D:LYS158 4.0 32.4 1.0 C D:ALA156 4.1 31.4 1.0 C34 D:LWX401 4.1 66.7 1.0 C D:VAL157 4.2 34.7 1.0 C36 D:LWX401 4.2 52.9 1.0 CB D:ALA156 4.3 37.4 1.0 CA D:LYS158 4.4 39.7 1.0 O D:MET203 4.4 39.9 1.0 CB D:THR205 4.5 30.8 1.0 N D:VAL157 4.5 28.6 1.0 CA D:VAL157 4.5 31.5 1.0 N21 D:LWX401 4.6 25.1 1.0 C19 D:LWX401 4.7 33.6 1.0 O D:VAL157 4.7 31.1 1.0 C35 D:LWX401 4.7 60.5 1.0 CB D:VAL140 4.9 28.9 1.0 CA D:ALA156 4.9 32.3 1.0 CE D:LYS158 4.9 65.8 1.0 CG2 D:VAL140 4.9 41.3 1.0 CD D:LYS158 5.0 38.7 1.0

S.Zhu, X.Y.Xiaoyun. The Complex of ACK1 with the Inhibitor 2-142 To Be Published.