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

Protein crystallography data

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

Other elements in 2jhr:

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

Bromine Binding Sites:

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 2jhr

Go back to Bromine Binding Sites List in 2jhr
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 2jhr

Go back to Bromine Binding Sites List in 2jhr
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 2jhr

Go back to Bromine Binding Sites List in 2jhr
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 2jhr

Go back to Bromine Binding Sites List in 2jhr
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 2jhr

Go back to Bromine Binding Sites List in 2jhr
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

Reference:

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
Page generated: Sat Dec 12 02:06:50 2020

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