Bromine in PDB 2xo8: Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin

The structure of Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin, PDB code: 2xo8 was solved by M.Preller, K.Chinthalapudi, R.Martin, H.J.Knoelker, D.J.Manstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.70 / 2.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	88.340, 146.383, 152.798, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 25.4

The structure of Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Vanadium	(V)	1 atom
Magnesium	(Mg)	1 atom

The binding sites of Bromine atom in the Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin (pdb code 2xo8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin, PDB code: 2xo8:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1778 b:0.4 occ:1.00 BR1 A:H701778 0.0 0.4 1.0 C9 A:H701778 1.9 72.4 1.0 O A:H701778 2.2 62.3 1.0 CD1 A:H701778 2.9 64.6 1.0 C8 A:H701778 3.0 73.6 1.0 CR A:H701778 3.2 60.6 1.0 O A:ILE617 3.3 56.1 1.0 CG A:H701778 3.5 62.0 1.0 BR2 A:H701778 3.7 0.2 1.0 N11 A:H701778 4.1 64.7 1.0 C7 A:H701778 4.1 73.0 1.0 CG A:ARG428 4.2 43.9 1.0 C A:ILE617 4.5 57.7 1.0 NE A:ARG428 4.5 45.2 1.0 CH A:H701778 4.5 59.1 1.0 CD2 A:H701778 4.9 58.0 1.0 O A:SER619 4.9 60.5 1.0

Bromine binding site 2 out of 3 in the Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1778 b:0.2 occ:1.00 BR2 A:H701778 0.0 0.2 1.0 C8 A:H701778 1.8 73.6 1.0 C7 A:H701778 2.9 73.0 1.0 C9 A:H701778 2.9 72.4 1.0 CD2 A:LEU431 3.2 55.3 1.0 CD1 A:LEU431 3.4 49.4 1.0 CB A:LEU431 3.4 40.1 1.0 CG A:LEU431 3.4 51.7 1.0 BR3 A:H701778 3.6 0.7 1.0 BR1 A:H701778 3.7 0.4 1.0 N11 A:H701778 4.0 64.7 1.0 CD1 A:H701778 4.1 64.6 1.0 O A:GLY427 4.2 40.2 1.0 O A:HOH2168 4.5 30.0 1.0 O A:HOH2171 4.7 30.0 1.0 CA A:LEU431 4.7 39.7 1.0 C A:GLY427 4.9 39.7 1.0

Bromine binding site 3 out of 3 in the Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1778 b:0.7 occ:1.00 BR3 A:H701778 0.0 0.7 1.0 C7 A:H701778 1.9 73.0 1.0 O A:HOH2171 2.5 30.0 1.0 N11 A:H701778 2.8 64.7 1.0 C8 A:H701778 3.0 73.6 1.0 NZ A:LYS265 3.2 61.2 1.0 O A:HOH2168 3.4 30.0 1.0 O A:GLY427 3.5 40.2 1.0 BR2 A:H701778 3.6 0.2 1.0 CB A:LEU263 3.8 31.0 1.0 CA A:GLY427 3.8 39.5 1.0 C A:GLY427 4.0 39.7 1.0 CD1 A:H701778 4.0 64.6 1.0 C9 A:H701778 4.1 72.4 1.0 CD2 A:LEU263 4.3 30.9 1.0 CE A:LYS265 4.5 52.0 1.0 CG A:LEU263 4.6 31.5 1.0 CD A:LYS265 4.7 47.3 1.0 N A:LEU263 4.7 30.4 1.0 CA A:LEU263 4.8 31.8 1.0 O A:HOH2173 5.0 52.9 1.0 CD1 A:LEU431 5.0 49.4 1.0

M.Preller, K.Chinthalapudi, R.Martin, H.Knolker, D.J.Manstein. Inhibition of Myosin Atpase Activity By Halogenated Pseudilins: A Structure-Activity Study. J.Med.Chem. V. 54 3675 2011.
ISSN: ISSN 0022-2623
PubMed: 21534527
DOI: 10.1021/JM200259F