Bromine in PDB 2jhr: Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin

The structure of Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin, PDB code: 2jhr was solved by R.Fedorov, M.Boehl, G.Tsiavaliaris, F.K.Hartmann, P.Baruch, B.Brenner, R.Martin, H.J.Knoelker, H.O.Gutzeit, D.J.Manstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	89.758, 150.464, 154.550, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 26.5

The structure of Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Vanadium	(V)	1 atom

The binding sites of Bromine atom in the Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin (pdb code 2jhr). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin, PDB code: 2jhr:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin


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 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1780 b:35.2 occ:1.00 BR13 A:PBQ1780 0.0 35.2 1.0 CE2 A:PBQ1780 1.9 36.8 1.0 C3 A:PBQ1780 2.9 35.3 1.0 CD2 A:PBQ1780 2.9 39.2 1.0 O A:ALA618 3.0 51.5 1.0 O A:SER619 3.4 55.2 1.0 NH2 A:ARG428 3.6 25.1 1.0 CB A:ARG620 3.8 73.4 1.0 C A:ALA618 3.9 54.6 1.0 C A:SER619 4.0 64.4 1.0 CD A:ARG620 4.2 77.0 1.0 CH A:PBQ1780 4.2 34.1 1.0 CG A:PBQ1780 4.2 41.4 1.0 CG A:ARG620 4.5 77.2 1.0 CZ A:ARG428 4.5 34.6 1.0 OE2 A:GLU597 4.6 45.6 1.0 N A:SER619 4.6 61.3 1.0 N A:ARG620 4.7 63.8 1.0 CA A:ALA618 4.7 48.5 1.0 CR A:PBQ1780 4.7 31.1 1.0 CA A:SER619 4.7 68.3 1.0 CA A:ARG620 4.8 65.7 1.0 O A:HOH2402 4.9 33.3 1.0 NE A:ARG428 4.9 35.2 1.0

Bromine binding site 2 out of 5 in the Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin


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 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1780 b:32.0 occ:1.00 BR14 A:PBQ1780 0.0 32.0 1.0 CH A:PBQ1780 1.9 34.1 1.0 C3 A:PBQ1780 2.8 35.3 1.0 O A:HOH2292 2.9 30.6 1.0 CR A:PBQ1780 2.9 31.1 1.0 CB A:ALA424 2.9 22.8 1.0 O A:PBQ1780 3.1 33.4 1.0 OD2 A:ASP590 3.7 45.3 1.0 CA A:ALA424 3.7 20.7 1.0 O A:ALA420 3.9 17.5 1.0 CB A:LEU592 4.0 12.3 1.0 CD2 A:LEU592 4.1 5.6 1.0 CE2 A:PBQ1780 4.1 36.8 1.0 CG A:PBQ1780 4.2 41.4 1.0 CG A:ASP590 4.2 41.1 1.0 O A:HOH2403 4.2 15.5 1.0 OD1 A:ASP590 4.2 50.2 1.0 N A:ALA424 4.3 23.3 1.0 NZ A:LYS265 4.3 57.9 1.0 O A:PRO591 4.4 25.6 1.0 O A:ASP590 4.4 49.4 1.0 CG A:LEU592 4.6 9.3 1.0 CD2 A:PBQ1780 4.7 39.2 1.0 C A:PRO591 4.9 23.1 1.0 C A:ALA420 4.9 20.3 1.0 CD1 A:LEU592 4.9 4.0 1.0

Bromine binding site 3 out of 5 in the Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin


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 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1780 b:33.5 occ:1.00 BR17 A:PBQ1780 0.0 33.5 1.0 C9 A:PBQ1780 1.9 39.0 1.0 O A:ILE617 2.6 42.8 1.0 CD1 A:PBQ1780 2.9 33.0 1.0 C8 A:PBQ1780 2.9 37.1 1.0 CD2 A:PBQ1780 3.2 39.2 1.0 CD2 A:LEU431 3.5 38.2 1.0 CG A:PBQ1780 3.5 41.4 1.0 BR18 A:PBQ1780 3.6 36.7 1.0 C A:ILE617 3.7 42.5 1.0 O A:HOH2422 3.7 37.4 1.0 N11 A:PBQ1780 4.0 34.0 1.0 C7 A:PBQ1780 4.1 39.2 1.0 CG A:ARG428 4.1 28.7 1.0 CA A:ILE617 4.3 42.8 1.0 CE2 A:PBQ1780 4.5 36.8 1.0 NE A:ARG428 4.7 35.2 1.0 N A:ALA618 4.8 44.5 1.0 CG A:LEU431 4.8 31.6 1.0 CG2 A:ILE617 4.8 35.9 1.0 CD A:ARG428 4.8 32.1 1.0 CA A:ARG428 4.9 24.4 1.0 CR A:PBQ1780 4.9 31.1 1.0 O A:SER619 4.9 55.2 1.0

Bromine binding site 4 out of 5 in the Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1780 b:36.7 occ:1.00 BR18 A:PBQ1780 0.0 36.7 1.0 C8 A:PBQ1780 1.9 37.1 1.0 CD1 A:LEU431 2.9 35.0 1.0 C7 A:PBQ1780 2.9 39.2 1.0 C9 A:PBQ1780 3.0 39.0 1.0 CD2 A:LEU431 3.4 38.2 1.0 CG A:LEU431 3.5 31.6 1.0 BR17 A:PBQ1780 3.6 33.5 1.0 BR19 A:PBQ1780 3.7 37.7 1.0 CB A:LEU431 3.9 27.1 1.0 N11 A:PBQ1780 4.0 34.0 1.0 CD1 A:PBQ1780 4.1 33.0 1.0 O A:HOH2210 4.1 42.9 1.0 O A:GLY427 4.2 19.1 1.0 C A:GLY427 4.8 20.8 1.0

Bromine binding site 5 out of 5 in the Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Myosin-2 Motor Domain in Complex with Adp- Metavanadate and Pentabromopseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1780 b:37.7 occ:1.00 BR19 A:PBQ1780 0.0 37.7 1.0 C7 A:PBQ1780 1.9 39.2 1.0 N11 A:PBQ1780 2.9 34.0 1.0 C8 A:PBQ1780 3.0 37.1 1.0 CD A:LYS265 3.3 42.9 1.0 CE A:LYS265 3.6 45.4 1.0 BR18 A:PBQ1780 3.7 36.7 1.0 CA A:GLY427 4.0 14.7 1.0 CD1 A:PBQ1780 4.1 33.0 1.0 C9 A:PBQ1780 4.1 39.0 1.0 CG A:LYS265 4.5 37.2 1.0 C A:GLY427 4.5 20.8 1.0 O A:GLY427 4.6 19.1 1.0 O A:LEU263 4.8 36.5 1.0 O A:HOH2210 4.8 42.9 1.0 CB A:LYS265 4.9 28.5 1.0 NZ A:LYS265 4.9 57.9 1.0 CB A:LEU263 4.9 20.6 1.0

R.Fedorov, M.Bohl, G.Tsiavaliaris, F.K.Hartmann, M.H.Taft, P.Baruch, B.Brenner, R.Martin, H.Knolker, H.O.Gutzeit, D.J.Manstein. The Mechanism of Pentabromopseudilin Inhibition of Myosin Motor Activity. Nat.Struct.Mol.Biol. V. 16 80 2009.
ISSN: ISSN 1545-9993
PubMed: 19122661
DOI: 10.1038/NSMB.1542