Bromine in PDB 4hmk: Crystal Structure of Leut-E290S with Bound Br

The structure of Crystal Structure of Leut-E290S with Bound Br, PDB code: 4hmk was solved by A.K.Kantcheva, M.Quick, L.Shi, A.M.L.Winther, S.Stolzenberg, H.Weinstein, J.A.Javitch, P.Nissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.30 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	84.140, 92.320, 87.210, 90.00, 94.25, 90.00
R / Rfree (%)	20.5 / 26.1

The structure of Crystal Structure of Leut-E290S with Bound Br also contains other interesting chemical elements:

Sodium

(Na)

4 atoms

Pages:

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

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of Leut-E290S with Bound Br (pdb code 4hmk). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 11 binding sites of Bromine where determined in the Crystal Structure of Leut-E290S with Bound Br, PDB code: 4hmk:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 11 in the Crystal Structure of Leut-E290S with Bound Br


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 Leut-E290S with Bound Br within 5.0Å range: probe atom residue distance (Å) B Occ A:Br604 b:73.5 occ:0.76 OG1 A:THR254 2.8 52.3 1.0 OH A:TYR47 3.2 60.1 1.0 CD1 A:PHE31 3.3 55.6 1.0 CB A:THR254 3.4 44.5 1.0 NE2 A:GLN250 3.4 64.1 1.0 OG A:SER290 3.4 63.2 1.0 CB A:PHE31 3.5 55.5 1.0 CB A:SER290 3.5 52.1 1.0 CG A:PHE31 3.6 56.0 1.0 CG2 A:THR254 3.8 42.9 1.0 CZ A:TYR47 4.0 60.1 1.0 CG A:GLN250 4.1 63.5 1.0 CE1 A:TYR47 4.1 61.7 1.0 CE1 A:PHE31 4.2 57.0 1.0 CD A:GLN250 4.2 70.5 1.0 CA A:ASN27 4.3 42.7 1.0 ND2 A:ASN27 4.3 46.5 1.0 CA A:PHE31 4.5 50.4 1.0 O A:GLY26 4.6 46.1 1.0 CD2 A:PHE31 4.7 55.2 1.0 N A:ASN27 4.8 43.6 1.0 CB A:ASN27 4.8 44.7 1.0 CA A:THR254 4.8 49.5 1.0 CG A:ASN27 4.9 50.9 1.0 C A:GLY26 4.9 45.6 1.0 O A:GLN250 5.0 56.5 1.0 CA A:SER290 5.0 52.5 1.0

Bromine binding site 2 out of 11 in the Crystal Structure of Leut-E290S with Bound Br


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 Leut-E290S with Bound Br within 5.0Å range: probe atom residue distance (Å) B Occ A:Br605 b:59.6 occ:0.75 OG A:SER165 3.4 51.5 1.0 CB A:SER165 3.8 39.2 1.0 NZ A:LYS121 3.9 62.4 1.0 CD1 A:TYR151 3.9 42.0 1.0 CE A:LYS121 4.1 59.8 1.0 CB A:PHE167 4.2 45.5 1.0 CD2 A:PHE167 4.3 51.1 1.0 CA A:TYR151 4.5 42.4 1.0 CE1 A:TYR151 4.6 40.0 1.0 CD A:LYS121 4.7 65.1 1.0 CG A:PHE167 4.7 45.6 1.0 CB A:TYR151 4.7 39.4 1.0 CG A:TYR151 4.7 41.2 1.0 N A:TYR151 4.9 52.9 1.0

Bromine binding site 3 out of 11 in the Crystal Structure of Leut-E290S with Bound Br


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 Leut-E290S with Bound Br within 5.0Å range: probe atom residue distance (Å) B Occ A:Br611 b:76.5 occ:0.73 NE2 A:GLN34 3.0 77.7 1.0 CD A:ARG30 3.4 71.8 1.0 CG A:ARG30 4.1 58.9 1.0 CD A:GLN34 4.1 79.0 1.0 NH1 A:ARG30 4.1 86.2 1.0 CB A:ALA319 4.1 94.4 1.0 CA A:ARG30 4.3 56.5 1.0 CB A:ARG30 4.3 58.2 1.0 CG A:GLN34 4.5 70.2 1.0 NE A:ARG30 4.5 74.4 1.0 CG1 A:VAL33 4.5 68.8 1.0 CB A:VAL33 4.6 59.6 1.0 O A:ARG30 4.6 54.9 1.0 CA A:ALA319 4.7 0.1 1.0 CZ A:ARG30 4.8 91.1 1.0 C A:ARG30 4.9 54.0 1.0

Bromine binding site 4 out of 11 in the Crystal Structure of Leut-E290S with Bound Br


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 Leut-E290S with Bound Br within 5.0Å range: probe atom residue distance (Å) B Occ A:Br612 b:96.3 occ:0.83 NE1 A:TRP481 3.7 53.8 1.0 CZ2 A:TRP481 4.2 46.6 1.0 CE2 A:TRP481 4.3 46.6 1.0 CD A:PRO160 4.3 55.5 1.0 CE1 A:HIS480 4.4 58.7 1.0 CZ2 B:TRP481 4.5 44.6 1.0 NE2 A:HIS480 4.5 60.0 1.0 CD B:PRO160 4.6 53.0 1.0 NE1 B:TRP481 4.7 55.1 1.0 CG A:PRO160 4.8 60.4 1.0 CD1 A:TRP481 4.8 61.2 1.0 CG B:GLU159 5.0 94.0 1.0

Bromine binding site 5 out of 11 in the Crystal Structure of Leut-E290S with Bound Br


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 Leut-E290S with Bound Br within 5.0Å range: probe atom residue distance (Å) B Occ A:Br613 b:0.0 occ:1.00 CB A:THR338 3.4 62.7 1.0 OG1 A:THR338 3.6 66.8 1.0 N A:THR338 3.7 61.2 1.0 CA A:THR338 4.1 62.5 1.0 CA A:GLY336 4.1 68.0 1.0 N A:GLY337 4.2 66.5 1.0 N A:PHE339 4.3 46.8 1.0 C A:GLY336 4.4 66.4 1.0 N A:GLY336 4.5 64.5 1.0 CG2 A:THR338 4.6 63.0 1.0 C A:THR338 4.6 59.1 1.0 C A:GLY337 4.8 51.0 1.0

Bromine binding site 6 out of 11 in the Crystal Structure of Leut-E290S with Bound Br


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Leut-E290S with Bound Br within 5.0Å range: probe atom residue distance (Å) B Occ A:Br614 b:63.1 occ:0.72 ND1 A:HIS377 2.9 52.4 1.0 N A:SER374 3.3 39.8 1.0 OG A:SER374 3.6 44.6 1.0 CE1 A:HIS377 3.7 63.1 1.0 CB A:SER374 3.8 36.7 1.0 NE B:ARG506 4.0 68.4 1.0 CG A:HIS377 4.0 47.9 1.0 CA A:LEU373 4.0 40.6 1.0 C A:LEU373 4.1 47.8 1.0 CA A:SER374 4.1 32.9 1.0 CD B:ARG506 4.2 61.6 1.0 CB A:HIS377 4.3 42.9 1.0 CG A:LEU373 4.3 41.1 1.0 CZ B:PHE502 4.3 46.2 1.0 CG B:ARG506 4.5 59.9 1.0 CB A:LEU373 4.5 40.5 1.0 O A:LYS372 4.7 46.9 1.0 CD1 A:LEU373 4.9 45.4 1.0 CE2 B:PHE502 4.9 51.7 1.0 NE2 A:HIS377 4.9 51.0 1.0

Bromine binding site 7 out of 11 in the Crystal Structure of Leut-E290S with Bound Br


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Leut-E290S with Bound Br within 5.0Å range: probe atom residue distance (Å) B Occ B:Br606 b:77.4 occ:0.76 OG1 B:THR254 2.8 55.2 1.0 OH B:TYR47 3.1 64.7 1.0 CD1 B:PHE31 3.1 58.5 1.0 CB B:THR254 3.3 48.8 1.0 NE2 B:GLN250 3.4 64.2 1.0 CB B:PHE31 3.4 59.5 1.0 CG B:PHE31 3.6 59.9 1.0 CG2 B:THR254 3.6 44.8 1.0 OG B:SER290 3.7 64.1 1.0 CB B:SER290 3.7 53.9 1.0 CZ B:TYR47 3.9 64.3 1.0 CE1 B:TYR47 3.9 64.3 1.0 CG B:GLN250 3.9 64.4 1.0 CE1 B:PHE31 4.0 61.0 1.0 CD B:GLN250 4.2 70.2 1.0 CA B:PHE31 4.5 53.0 1.0 CA B:ASN27 4.6 41.8 1.0 ND2 B:ASN27 4.6 47.6 1.0 CD2 B:PHE31 4.7 54.9 1.0 O B:GLY26 4.8 49.9 1.0 O B:GLN250 4.8 58.0 1.0 CA B:THR254 4.8 47.5 1.0

Bromine binding site 8 out of 11 in the Crystal Structure of Leut-E290S with Bound Br


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Leut-E290S with Bound Br within 5.0Å range: probe atom residue distance (Å) B Occ B:Br607 b:75.6 occ:0.75 OG B:SER165 3.5 50.7 1.0 CB B:SER165 3.7 42.1 1.0 CD1 B:TYR151 3.8 44.3 1.0 NZ B:LYS121 4.1 65.3 1.0 CE B:LYS121 4.2 58.9 1.0 CA B:TYR151 4.3 43.1 1.0 CB B:PHE167 4.4 45.7 1.0 CD2 B:PHE167 4.4 50.7 1.0 CB B:TYR151 4.5 40.9 1.0 CE1 B:TYR151 4.5 43.2 1.0 CG B:TYR151 4.6 41.3 1.0 CD B:LYS121 4.7 64.1 1.0 N B:TYR151 4.8 49.8 1.0 CG B:PHE167 4.9 45.0 1.0 O B:SER150 4.9 51.4 1.0 C B:SER150 5.0 50.6 1.0

Bromine binding site 9 out of 11 in the Crystal Structure of Leut-E290S with Bound Br


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of Leut-E290S with Bound Br within 5.0Å range: probe atom residue distance (Å) B Occ B:Br610 b:88.7 occ:0.66 NE2 B:GLN34 3.5 76.7 1.0 CD B:ARG30 3.5 71.9 1.0 CB B:ALA319 3.6 91.5 1.0 CG B:ARG30 4.0 59.9 1.0 CA B:ALA319 4.1 0.7 1.0 CG1 B:VAL33 4.2 68.9 1.0 CA B:ARG30 4.4 54.6 1.0 CB B:VAL33 4.4 61.5 1.0 CB B:ARG30 4.5 58.2 1.0 NH2 B:ARG30 4.6 96.8 1.0 CD B:GLN34 4.6 80.5 1.0 NE B:ARG30 4.7 77.7 1.0 CG2 B:VAL33 4.7 75.5 1.0 O B:ARG30 4.8 58.3 1.0 CG B:GLN34 5.0 70.8 1.0 N B:ALA319 5.0 96.4 1.0

Bromine binding site 10 out of 11 in the Crystal Structure of Leut-E290S with Bound Br


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of Leut-E290S with Bound Br within 5.0Å range: probe atom residue distance (Å) B Occ B:Br611 b:84.2 occ:0.80 ND1 B:HIS377 2.9 54.6 1.0 C8' A:BOG609 3.2 64.0 0.8 N B:SER374 3.4 38.4 1.0 OG B:SER374 3.6 43.1 1.0 CE1 B:HIS377 3.6 66.0 1.0 CB B:SER374 3.8 35.2 1.0 CG B:HIS377 3.9 51.7 1.0 NE A:ARG506 4.2 70.6 1.0 CA B:LEU373 4.2 42.0 1.0 CA B:SER374 4.3 30.5 1.0 CB B:HIS377 4.3 43.8 1.0 C B:LEU373 4.3 47.9 1.0 CD A:ARG506 4.3 66.0 1.0 CZ A:PHE502 4.5 47.9 1.0 C7' A:BOG609 4.5 57.3 0.8 CG B:LEU373 4.7 41.4 1.0 CB B:LEU373 4.7 42.6 1.0 O B:LYS372 4.8 47.6 1.0 NE2 B:HIS377 4.8 56.3 1.0 CG A:ARG506 4.9 58.7 1.0 CE2 A:PHE502 5.0 50.8 1.0

A.K.Kantcheva, M.Quick, L.Shi, A.M.L.Winther, S.Stolzenberg, H.Weinstein, J.A.Javitch, P.Nissen. The Chloride Binding Site of Neurotransmitter Sodium Symporters Proc.Natl.Acad.Sci.Usa 2013.
ISSN: ESSN 1091-6490