Bromine in PDB 4lsh: Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr

The structure of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr, PDB code: 4lsh was solved by D.Balasundaresan, L.Blachowicz, B.Roux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.89 / 2.20
Space group	P 3
Cell size a, b, c (Å), α, β, γ (°)	116.981, 116.981, 51.411, 90.00, 90.00, 120.00
R / Rfree (%)	24.5 / 29.3

The structure of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Bromine atom in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr (pdb code 4lsh). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 12 binding sites of Bromine where determined in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr, PDB code: 4lsh:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 12 in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:35.9 occ:0.36 O A:HOH659 2.3 29.3 1.0 O A:ALA123 3.5 24.3 1.0 O A:HOH582 3.7 39.7 1.0 O A:HOH567 3.9 43.9 1.0 NH1 A:ARG132 4.2 34.0 1.0 C A:ALA123 4.5 27.4 1.0 CB A:ALA123 4.6 33.6 1.0 OD2 A:ASP113 4.6 37.4 1.0 NH2 A:ARG132 4.6 31.6 1.0 O A:GLY120 4.7 29.8 1.0 CZ A:ARG132 4.8 29.5 1.0 OG A:SER125 4.9 30.6 1.0

Bromine binding site 2 out of 12 in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:88.0 occ:0.40 NH1 A:ARG100 2.4 19.2 1.0 NH2 A:ARG163 2.6 26.2 1.0 CA A:GLY134 3.0 29.9 1.0 N A:GLY134 3.1 31.0 1.0 OD1 A:ASP126 3.6 20.6 1.0 CZ A:ARG100 3.7 22.2 1.0 CZ A:ARG163 3.8 24.1 1.0 C A:VAL133 4.0 30.2 1.0 CD A:ARG100 4.3 23.2 1.0 C A:GLY134 4.3 29.4 1.0 CG A:ARG100 4.5 25.4 1.0 NE A:ARG100 4.5 22.8 1.0 NE A:ARG163 4.5 26.9 1.0 NH1 A:ARG163 4.6 26.6 1.0 NH2 A:ARG100 4.6 19.4 1.0 CA A:VAL133 4.7 28.9 1.0 O A:VAL133 4.7 24.3 1.0 CG A:ASP126 4.8 23.7 1.0 CB A:ARG100 4.9 26.8 1.0 O A:GLY134 4.9 28.8 1.0

Bromine binding site 3 out of 12 in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr within 5.0Å range: probe atom residue distance (Å) B Occ A:Br403 b:67.9 occ:0.57 O A:ALA261 3.2 21.1 1.0 CB A:ILE273 3.5 40.4 1.0 CG1 A:ILE273 3.6 45.1 1.0 C A:ALA261 3.8 25.3 1.0 N A:ILE273 3.8 35.0 1.0 O A:PRO271 4.0 27.3 1.0 C A:SER272 4.1 30.4 1.0 CA A:GLN262 4.2 26.6 1.0 N A:GLN262 4.2 25.1 1.0 CB A:ALA261 4.3 27.7 1.0 CA A:ILE273 4.3 38.0 1.0 C A:PRO271 4.3 31.8 1.0 CA A:SER272 4.4 31.5 1.0 N A:SER272 4.5 30.3 1.0 CG2 A:ILE273 4.6 46.0 1.0 O A:SER272 4.6 30.5 1.0 CA A:ALA261 4.7 26.2 1.0 C A:GLN262 4.7 28.6 1.0 CB A:PRO271 4.7 33.6 1.0 N A:TYR263 4.8 30.6 1.0

Bromine binding site 4 out of 12 in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:53.5 occ:0.78 NH2 A:ARG167 2.7 29.5 1.0 O A:HOH553 2.7 43.0 1.0 N A:SER125 3.9 26.1 1.0 CZ A:ARG167 4.0 28.3 1.0 CD1 A:TYR124 4.0 25.2 1.0 CB A:TYR124 4.2 24.4 1.0 CA A:TYR124 4.3 23.6 1.0 O A:SER125 4.4 31.9 1.0 NE A:ARG167 4.5 30.4 1.0 CB A:SER125 4.6 27.4 1.0 CG A:TYR124 4.6 22.0 1.0 C A:TYR124 4.6 25.9 1.0 NH2 A:ARG168 4.7 28.9 1.0 CA A:SER125 4.7 27.4 1.0 OG A:SER125 4.8 30.6 1.0 NH1 A:ARG168 4.9 26.6 1.0

Bromine binding site 5 out of 12 in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:68.4 occ:0.52 O A:SER70 2.4 24.2 1.0 O A:ALA75 3.1 34.5 1.0 CA A:ALA75 3.2 26.9 1.0 CB A:ALA75 3.3 25.1 1.0 C A:SER70 3.4 23.0 1.0 O A:HOH551 3.5 22.0 1.0 O A:ASN69 3.5 25.4 1.0 CB A:ASN69 3.5 27.1 1.0 C A:ALA75 3.6 28.4 1.0 C A:ASN69 3.8 29.3 1.0 N A:GLU71 4.2 24.2 1.0 N A:SER70 4.2 26.9 1.0 CA A:GLU71 4.3 25.4 1.0 CA A:ASN69 4.3 28.6 1.0 ND2 A:ASN69 4.4 29.8 1.0 CA A:SER70 4.4 24.4 1.0 N A:ALA75 4.5 26.4 1.0 CG A:ASN69 4.5 25.9 1.0 N A:ASN69 4.8 29.1 1.0 N A:GLN76 4.9 34.5 1.0 CG A:GLU71 4.9 26.7 1.0 O A:GLN66 5.0 22.5 1.0

Bromine binding site 6 out of 12 in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr within 5.0Å range: probe atom residue distance (Å) B Occ A:Br406 b:69.5 occ:0.22 O A:HOH607 2.4 39.6 1.0 N A:SER142 2.4 26.7 1.0 NZ A:LYS89 2.5 62.3 1.0 O A:HOH610 2.6 48.4 1.0 CB A:SER142 3.0 32.7 1.0 OG A:SER142 3.1 32.9 1.0 C A:ASN141 3.3 27.5 1.0 CA A:SER142 3.3 30.5 1.0 CA A:ASN141 3.4 28.5 1.0 O A:ARG140 3.6 22.0 1.0 CE A:LYS89 3.8 56.1 1.0 N A:ASN141 3.9 26.6 1.0 C A:ARG140 4.0 26.0 1.0 O A:SER142 4.2 28.7 1.0 C A:SER142 4.3 30.4 1.0 O A:ASN141 4.4 23.4 1.0 CA A:GLY94 4.5 38.0 1.0 CB A:ASN141 4.7 28.4 1.0 OD1 A:ASN141 4.8 33.6 1.0 CG A:ASN141 4.9 30.4 1.0 N A:SER95 4.9 30.9 1.0 CD A:LYS89 5.0 49.2 1.0 C A:GLY94 5.0 36.1 1.0

Bromine binding site 7 out of 12 in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:30.7 occ:0.35 CD B:ARG270 2.5 25.9 1.0 NE B:ARG270 2.5 25.4 1.0 O B:HOH570 3.1 36.8 1.0 CG B:ARG270 3.2 30.0 1.0 OE1 B:GLN262 3.4 29.5 1.0 NE2 B:GLN262 3.7 36.6 1.0 O B:MET114 3.7 23.9 1.0 CZ B:ARG270 3.8 31.5 1.0 CD B:GLN262 3.8 32.8 1.0 OH B:TYR302 4.2 36.3 1.0 OG1 B:THR300 4.2 31.2 1.0 CB B:ARG270 4.2 31.3 1.0 NH2 B:ARG270 4.4 28.9 1.0 O B:ARG270 4.7 33.1 1.0 CB B:THR300 4.7 29.5 1.0 NH1 B:ARG270 4.8 33.9 1.0 CE2 B:TYR302 4.9 38.9 1.0 C B:MET114 5.0 25.8 1.0

Bromine binding site 8 out of 12 in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:53.8 occ:0.81 BR B:BR404 2.6 73.7 0.2 O B:HOH610 3.2 41.4 1.0 OG B:SER125 3.5 29.4 1.0 N B:SER125 3.5 26.0 1.0 CB B:SER125 3.8 26.0 1.0 O B:HOH504 3.9 56.0 1.0 NH2 B:ARG167 4.0 25.5 1.0 O B:HOH661 4.2 69.6 1.0 CA B:SER125 4.2 25.2 1.0 CA B:TYR124 4.4 23.4 1.0 C B:TYR124 4.5 25.8 1.0 O B:SER125 4.7 28.4 1.0 CB B:TYR124 4.9 24.2 1.0

Bromine binding site 9 out of 12 in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr within 5.0Å range: probe atom residue distance (Å) B Occ B:Br403 b:65.7 occ:0.62 O B:HOH638 2.9 39.5 1.0 BR B:BR405 3.6 38.1 0.4 CG B:GLU71 3.6 28.3 1.0 O B:ASN69 3.7 27.3 1.0 O B:SER70 3.8 24.2 1.0 C B:SER70 4.1 23.8 1.0 N B:GLU71 4.4 25.5 1.0 CA B:GLU71 4.4 24.9 1.0 CD B:GLU71 4.6 29.3 1.0 C B:ASN69 4.6 28.8 1.0 CB B:GLU71 4.6 24.7 1.0 OE2 B:GLU71 4.7 36.3 1.0 CA B:SER70 5.0 24.1 1.0

Bromine binding site 10 out of 12 in the Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Ion Selectivity of Ompf Porin Soaked in 0.2M Kbr within 5.0Å range: probe atom residue distance (Å) B Occ B:Br404 b:73.7 occ:0.23 NH2 B:ARG167 2.1 25.5 1.0 BR B:BR402 2.6 53.8 0.8 NH1 B:ARG168 2.8 27.7 1.0 O B:SER125 2.9 28.4 1.0 O B:HOH610 3.0 41.4 1.0 CB B:SER125 3.2 26.0 1.0 CZ B:ARG168 3.3 28.9 1.0 CZ B:ARG167 3.3 28.1 1.0 NH2 B:ARG168 3.3 29.5 1.0 N B:SER125 3.5 26.0 1.0 C B:SER125 3.6 26.0 1.0 CA B:SER125 3.6 25.2 1.0 O B:HOH504 3.9 56.0 1.0 OG B:SER125 3.9 29.4 1.0 NH1 B:ARG167 3.9 24.0 1.0 NE B:ARG167 4.2 30.3 1.0 NE B:ARG168 4.3 26.4 1.0 C B:TYR124 4.5 25.8 1.0 OD2 B:ASP126 4.6 21.3 1.0 N B:ASP126 4.8 24.0 1.0 CB B:TYR124 4.8 24.2 1.0 CA B:TYR124 4.9 23.4 1.0

B.Dhakshnamoorthy, B.K.Ziervogel, L.Blachowicz, B.Roux. A Structural Study of Ion Permeation in Ompf Porin From Anomalous X-Ray Diffraction and Molecular Dynamics Simulations. J.Am.Chem.Soc. V. 135 16561 2013.
ISSN: ISSN 0002-7863
PubMed: 24106986
DOI: 10.1021/JA407783A