Chlorine 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:

Bromine	(Br)	3 atoms
Vanadium	(V)	1 atom
Magnesium	(Mg)	1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin, PDB code: 2xo8:
Jump to Chlorine binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1778 b:66.3 occ:1.00 CL1 A:H701778 0.0 66.3 1.0 CE2 A:H701778 1.7 57.8 1.0 O A:HOH2268 2.1 43.2 1.0 OD1 A:ASP590 2.6 38.4 1.0 CD2 A:H701778 2.7 58.0 1.0 C3 A:H701778 2.7 56.4 1.0 O A:HOH2364 3.3 31.8 1.0 CG A:ASP590 3.5 44.9 1.0 CB A:LYS423 3.5 35.8 1.0 CE A:LYS265 3.6 52.0 1.0 OD2 A:ASP590 3.6 52.0 1.0 CD A:LYS265 3.8 47.3 1.0 N A:ALA424 3.9 36.3 1.0 C A:LYS423 4.0 35.4 1.0 CG A:H701778 4.0 62.0 1.0 CH A:H701778 4.1 59.1 1.0 CE A:LYS423 4.2 39.1 1.0 O A:LYS423 4.3 37.5 1.0 CA A:ALA424 4.3 38.2 1.0 CA A:LYS423 4.4 34.2 1.0 O A:ALA420 4.4 33.9 1.0 O A:HOH2363 4.5 45.3 1.0 CR A:H701778 4.6 60.6 1.0 CB A:LYS265 4.6 36.4 1.0 NZ A:LYS265 4.7 61.2 1.0 CG A:LYS423 4.7 36.7 1.0 CB A:ALA424 4.7 35.3 1.0 CG A:LYS265 4.8 42.3 1.0 CD A:LYS423 4.8 34.3 1.0 CB A:ASP590 4.9 40.1 1.0 NZ A:LYS423 5.0 38.8 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1778 b:72.4 occ:1.00 CL2 A:H701778 0.0 72.4 1.0 CH A:H701778 1.7 59.1 1.0 NH2 A:ARG428 2.7 43.5 1.0 C3 A:H701778 2.7 56.4 1.0 CR A:H701778 2.8 60.6 1.0 O A:H701778 3.0 62.3 1.0 CZ A:ARG428 3.7 45.1 1.0 NE A:ARG428 3.8 45.2 1.0 CD2 A:LEU592 3.9 35.8 1.0 CB A:ALA424 4.0 35.3 1.0 CE2 A:H701778 4.0 57.8 1.0 CG A:H701778 4.1 62.0 1.0 CB A:LEU592 4.1 34.8 1.0 OE2 A:GLU597 4.3 42.2 1.0 CD2 A:H701778 4.6 58.0 1.0 O A:HOH2268 4.6 43.2 1.0 O A:ASP590 4.7 39.0 1.0 CG A:LEU592 4.7 36.1 1.0 OD2 A:ASP590 4.8 52.0 1.0 NH1 A:ARG428 4.9 45.1 1.0 CA A:ALA424 4.9 38.2 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