Bromine in PDB 4twf: X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine

The structure of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine, PDB code: 4twf was solved by C.Ulens, R.Spurny, A.J.Thompson, M.Alqazzaz, S.Debaveye, H.Lu, K.Price, J.M.Villalgordo, G.Tresadern, J.W.Lynch, S.C.R.Lummis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.83 / 3.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	106.505, 266.092, 112.175, 90.00, 107.70, 90.00
R / Rfree (%)	20.2 / 25

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

Binding sites:

The binding sites of Bromine atom in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine (pdb code 4twf). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 12 binding sites of Bromine where determined in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine, PDB code: 4twf:
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 X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:0.6 occ:1.00 BR A:BR7401 0.0 0.6 1.0 C10 A:BR7401 2.0 0.5 1.0 C A:BR7401 2.8 0.4 1.0 C09 A:BR7401 2.8 0.9 1.0 C11 A:BR7401 2.9 0.3 1.0 CD2 E:TYR38 3.5 0.5 1.0 CG E:TYR38 3.8 0.6 1.0 CB E:TYR38 3.9 0.3 1.0 CE2 E:TYR38 4.1 0.4 1.0 ND2 E:ASN103 4.1 0.2 1.0 C04 A:BR7401 4.2 0.6 1.0 C07 A:BR7401 4.2 0.0 1.0 C02 A:BR7401 4.2 0.5 1.0 CG E:ASN103 4.3 0.9 1.0 CZ A:PHE133 4.4 0.0 1.0 CB E:ASN103 4.4 0.5 1.0 CD1 E:TYR38 4.6 0.2 1.0 C06 A:BR7401 4.6 0.4 1.0 C03 A:BR7401 4.6 0.2 1.0 C08 A:BR7401 4.7 0.5 1.0 CE2 A:PHE133 4.8 0.6 1.0 CZ E:TYR38 4.8 0.5 1.0 CE1 A:PHE133 4.8 0.4 1.0 OD1 E:ASN103 5.0 0.4 1.0

Bromine binding site 2 out of 12 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:0.9 occ:1.00 BR A:BR7402 0.0 0.9 1.0 C10 A:BR7402 1.9 0.1 1.0 C A:BR7402 2.7 99.1 1.0 C09 A:BR7402 2.8 0.9 1.0 C11 A:BR7402 2.8 98.8 1.0 CA C:ALA244 3.3 96.1 1.0 OG C:SER247 3.4 1.0 1.0 CB C:ALA244 3.6 0.8 1.0 O C:ALA244 4.0 94.2 1.0 C04 A:BR7402 4.1 0.3 1.0 N C:ALA244 4.1 92.2 1.0 C C:ALA244 4.1 91.7 1.0 C07 A:BR7402 4.2 0.3 1.0 C02 A:BR7402 4.2 0.2 1.0 O C:VAL243 4.3 95.1 1.0 CB C:SER247 4.5 0.5 1.0 C06 A:BR7402 4.5 0.6 1.0 C03 A:BR7402 4.5 0.1 1.0 C C:VAL243 4.6 87.3 1.0 C08 A:BR7402 4.7 0.1 1.0 CB B:ALA244 4.7 91.0 1.0 O B:ALA244 4.9 91.8 1.0

Bromine binding site 3 out of 12 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:0.2 occ:1.00 BR B:BR7401 0.0 0.2 1.0 C10 B:BR7401 1.9 0.4 1.0 C B:BR7401 2.8 0.8 1.0 C09 B:BR7401 2.8 0.9 1.0 C11 B:BR7401 2.8 0.6 1.0 ND2 A:ASN103 3.6 0.7 1.0 CG A:ASN103 3.9 0.7 1.0 CB A:ASN103 3.9 0.5 1.0 CD2 A:TYR38 4.1 0.6 1.0 C04 B:BR7401 4.2 0.7 1.0 C02 B:BR7401 4.2 0.4 1.0 CZ B:PHE133 4.2 0.4 1.0 C07 B:BR7401 4.2 0.5 1.0 NH2 A:ARG91 4.4 1.0 1.0 CE2 B:PHE133 4.5 0.3 1.0 CZ A:ARG91 4.5 0.7 1.0 CB A:TYR38 4.5 0.7 1.0 C03 B:BR7401 4.5 0.1 1.0 C06 B:BR7401 4.6 0.9 1.0 CG A:TYR38 4.6 0.3 1.0 CE1 B:PHE133 4.6 0.9 1.0 C08 B:BR7401 4.7 0.9 1.0 OD1 A:ASN103 4.7 0.5 1.0 NH1 A:ARG91 4.7 0.7 1.0 CE2 A:TYR38 4.8 0.8 1.0 O B:PHE133 4.8 91.5 1.0 CA A:ASN103 4.9 0.9 1.0 CG2 A:VAL40 5.0 0.4 1.0

Bromine binding site 4 out of 12 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine within 5.0Å range: probe atom residue distance (Å) B Occ C:Br401 b:0.2 occ:1.00 BR C:BR7401 0.0 0.2 1.0 C10 C:BR7401 1.9 0.4 1.0 C09 C:BR7401 2.8 0.2 1.0 C11 C:BR7401 2.8 0.2 1.0 C C:BR7401 2.8 0.8 1.0 ND2 B:ASN103 4.0 0.3 1.0 CG B:ASN103 4.1 0.5 1.0 C02 C:BR7401 4.2 0.7 1.0 C07 C:BR7401 4.2 0.0 1.0 C04 C:BR7401 4.2 0.9 1.0 CB B:ASN103 4.2 0.4 1.0 CD2 B:TYR38 4.3 0.1 1.0 CE1 C:PHE133 4.5 89.7 1.0 CZ C:PHE133 4.5 92.6 1.0 C03 C:BR7401 4.6 0.4 1.0 C06 C:BR7401 4.6 0.3 1.0 CG B:TYR38 4.6 0.3 1.0 C08 C:BR7401 4.6 0.4 1.0 OD1 B:ASN103 4.6 0.1 1.0 CE2 B:TYR38 4.7 0.4 1.0 O C:PHE133 4.9 0.9 1.0 CB B:TYR38 4.9 0.4 1.0 NH1 B:ARG91 5.0 0.5 1.0

Bromine binding site 5 out of 12 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine within 5.0Å range: probe atom residue distance (Å) B Occ D:Br401 b:0.4 occ:1.00 BR D:BR7401 0.0 0.4 1.0 C10 D:BR7401 1.9 0.2 1.0 C09 D:BR7401 2.8 0.4 1.0 C11 D:BR7401 2.8 0.7 1.0 C D:BR7401 2.8 0.5 1.0 OD1 C:ASN103 3.5 0.8 1.0 CZ D:PHE133 3.6 0.4 1.0 CB C:ASN103 3.6 0.9 1.0 CG C:ASN103 3.7 0.6 1.0 CE1 D:PHE133 3.8 0.5 1.0 CE2 D:PHE133 4.1 97.7 1.0 C07 D:BR7401 4.2 0.3 1.0 C02 D:BR7401 4.2 0.5 1.0 C04 D:BR7401 4.2 0.4 1.0 O D:PHE133 4.2 0.4 1.0 CD2 C:TYR38 4.3 92.1 1.0 CD1 D:PHE133 4.4 0.2 1.0 C06 D:BR7401 4.6 0.1 1.0 C03 D:BR7401 4.6 98.8 1.0 C08 D:BR7401 4.6 0.3 1.0 CE2 C:TYR38 4.6 82.9 1.0 CD2 D:PHE133 4.7 94.5 1.0 ND2 C:ASN103 4.7 0.6 1.0 CG D:PHE133 4.8 92.1 1.0 CG C:TYR38 4.8 95.5 1.0 CA C:ASN103 4.9 0.9 1.0 CZ C:ARG91 4.9 0.8 1.0 NH1 C:ARG91 4.9 0.4 1.0

Bromine binding site 6 out of 12 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine within 5.0Å range: probe atom residue distance (Å) B Occ E:Br401 b:0.5 occ:1.00 BR E:BR7401 0.0 0.5 1.0 C10 E:BR7401 2.0 0.1 1.0 C E:BR7401 2.8 0.3 1.0 C11 E:BR7401 2.8 0.3 1.0 C09 E:BR7401 2.8 0.2 1.0 ND2 D:ASN103 3.5 0.0 1.0 CD2 D:TYR38 3.8 93.3 1.0 CG D:ASN103 3.8 0.1 1.0 CB D:ASN103 3.9 0.7 1.0 CE2 D:TYR38 4.2 91.3 1.0 C02 E:BR7401 4.2 0.3 1.0 C04 E:BR7401 4.2 93.9 1.0 C07 E:BR7401 4.2 0.1 1.0 CZ E:PHE133 4.4 0.6 1.0 C03 E:BR7401 4.6 0.8 1.0 C06 E:BR7401 4.6 94.0 1.0 OD1 D:ASN103 4.6 0.8 1.0 C08 E:BR7401 4.7 0.4 1.0 CE1 E:PHE133 4.7 0.1 1.0 CE2 E:PHE133 4.8 0.5 1.0 NH2 D:ARG91 4.8 0.0 1.0 CA D:ASN103 4.8 0.6 1.0 NH1 D:ARG91 4.8 0.0 1.0 CZ D:ARG91 4.8 0.9 1.0 O E:PHE133 4.9 0.9 1.0 CG D:TYR38 4.9 88.1 1.0

Bromine binding site 7 out of 12 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine within 5.0Å range: probe atom residue distance (Å) B Occ F:Br401 b:0.9 occ:1.00 BR F:BR7401 0.0 0.9 1.0 C10 F:BR7401 2.0 0.3 1.0 C09 F:BR7401 2.8 1.0 1.0 C F:BR7401 2.8 0.1 1.0 C11 F:BR7401 2.8 0.9 1.0 CD2 J:TYR38 3.8 0.2 1.0 CB J:ASN103 4.0 0.9 1.0 CE1 F:PHE133 4.1 0.4 1.0 ND2 J:ASN103 4.2 0.8 1.0 C07 F:BR7401 4.2 0.1 1.0 CG J:ASN103 4.2 0.5 1.0 C04 F:BR7401 4.2 0.4 1.0 C02 F:BR7401 4.2 0.6 1.0 CZ F:PHE133 4.2 0.8 1.0 CG J:TYR38 4.4 0.8 1.0 CE2 J:TYR38 4.5 0.2 1.0 CB J:TYR38 4.5 0.4 1.0 C06 F:BR7401 4.6 0.1 1.0 C03 F:BR7401 4.6 0.5 1.0 C08 F:BR7401 4.7 0.8 1.0 NH1 J:ARG91 4.7 0.0 1.0 CD1 F:PHE133 4.8 0.8 1.0 O F:PHE133 4.8 0.4 1.0 OD1 J:ASN103 4.9 0.4 1.0 CZ J:ARG91 4.9 0.7 1.0 CA J:ASN103 4.9 0.4 1.0 CE2 F:PHE133 5.0 0.1 1.0

Bromine binding site 8 out of 12 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine within 5.0Å range: probe atom residue distance (Å) B Occ F:Br402 b:0.9 occ:1.00 BR F:BR7402 0.0 0.9 1.0 C10 F:BR7402 1.9 0.1 1.0 C F:BR7402 2.7 0.9 1.0 C09 F:BR7402 2.8 0.2 1.0 C11 F:BR7402 2.9 0.2 1.0 CA H:ALA244 3.4 0.2 1.0 CB H:ALA244 3.8 0.8 1.0 N H:ALA244 3.8 0.5 1.0 CB G:ALA244 3.9 0.6 1.0 O G:ALA244 3.9 93.7 1.0 O H:VAL243 4.1 0.8 1.0 C04 F:BR7402 4.1 0.0 1.0 CG1 H:VAL243 4.2 1.0 1.0 C H:VAL243 4.2 0.1 1.0 C07 F:BR7402 4.2 0.5 1.0 OG H:SER247 4.2 0.8 1.0 C02 F:BR7402 4.2 0.3 1.0 OG G:SER247 4.3 0.0 1.0 CA G:ALA244 4.3 0.4 1.0 C G:ALA244 4.5 0.1 1.0 C H:ALA244 4.5 1.0 1.0 C06 F:BR7402 4.5 0.6 1.0 C03 F:BR7402 4.6 0.5 1.0 O H:ALA244 4.6 0.4 1.0 CB H:SER247 4.6 0.5 1.0 C08 F:BR7402 4.7 0.8 1.0 CB H:VAL243 4.9 0.1 1.0

Bromine binding site 9 out of 12 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine within 5.0Å range: probe atom residue distance (Å) B Occ G:Br401 b:1.0 occ:1.00 BR G:BR7401 0.0 1.0 1.0 C10 G:BR7401 1.9 0.8 1.0 C G:BR7401 2.8 98.6 1.0 C09 G:BR7401 2.8 0.2 1.0 C11 G:BR7401 2.8 0.5 1.0 ND2 F:ASN103 3.8 0.5 1.0 CB F:ASN103 4.0 0.3 1.0 CG F:ASN103 4.0 0.2 1.0 CZ G:PHE133 4.0 0.8 1.0 CE1 G:PHE133 4.1 0.6 1.0 C04 G:BR7401 4.2 95.9 1.0 C02 G:BR7401 4.2 1.0 1.0 C07 G:BR7401 4.2 0.1 1.0 CD1 F:TYR38 4.5 89.2 1.0 C03 G:BR7401 4.5 0.1 1.0 C06 G:BR7401 4.6 0.5 1.0 CE2 G:PHE133 4.6 0.5 1.0 C08 G:BR7401 4.6 0.5 1.0 CZ F:ARG91 4.6 0.8 1.0 OD1 F:ASN103 4.6 0.3 1.0 NH1 F:ARG91 4.7 0.9 1.0 NH2 F:ARG91 4.7 0.3 1.0 O G:PHE133 4.7 0.8 1.0 CD1 G:PHE133 4.8 0.4 1.0 CG F:TYR38 4.8 90.7 1.0 CA F:ASN103 5.0 0.1 1.0 CE1 F:TYR38 5.0 89.3 1.0 CB F:TYR38 5.0 86.7 1.0

Bromine binding site 10 out of 12 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromomemantine within 5.0Å range: probe atom residue distance (Å) B Occ H:Br401 b:0.3 occ:1.00 BR H:BR7401 0.0 0.3 1.0 C10 H:BR7401 2.0 0.6 1.0 C09 H:BR7401 2.8 0.8 1.0 C H:BR7401 2.8 0.2 1.0 C11 H:BR7401 2.9 0.3 1.0 ND2 G:ASN103 3.6 0.8 1.0 CB G:ASN103 4.0 0.7 1.0 CZ H:PHE133 4.0 0.3 1.0 CG G:ASN103 4.0 0.5 1.0 C07 H:BR7401 4.2 0.3 1.0 C04 H:BR7401 4.2 0.5 1.0 CG G:TYR38 4.2 99.2 1.0 C02 H:BR7401 4.2 0.4 1.0 CD1 G:TYR38 4.4 0.2 1.0 CE2 H:PHE133 4.4 0.4 1.0 CB G:TYR38 4.4 90.0 1.0 CE1 H:PHE133 4.5 0.7 1.0 CD2 G:TYR38 4.5 0.9 1.0 C06 H:BR7401 4.5 0.1 1.0 N G:ALA104 4.6 0.8 1.0 C03 H:BR7401 4.6 0.4 1.0 C08 H:BR7401 4.7 0.3 1.0 CA G:ASN103 4.7 0.5 1.0 CE1 G:TYR38 4.8 0.3 1.0 C G:ASN103 4.8 0.1 1.0 OD1 G:ASN103 4.9 0.6 1.0 CE2 G:TYR38 5.0 0.5 1.0

C.Ulens, R.Spurny, A.J.Thompson, M.Alqazzaz, S.Debaveye, L.Han, K.Price, J.M.Villalgordo, G.Tresadern, J.W.Lynch, S.C.Lummis. The Prokaryote Ligand-Gated Ion Channel Elic Captured in A Pore Blocker-Bound Conformation By the Alzheimer'S Disease Drug Memantine. Structure V. 22 1399 2014.
ISSN: ISSN 0969-2126
PubMed: 25199693
DOI: 10.1016/J.STR.2014.07.013