Bromine in PDB 7d6j: Human Serum Albumin Complexed with Benzbromarone

The structure of Human Serum Albumin Complexed with Benzbromarone, PDB code: 7d6j was solved by A.Kawai, K.Yamasaki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.47 / 3.29
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.372, 179.727, 59.658, 90, 105.23, 90
R / Rfree (%)	27.1 / 32.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Bromine atom in the Human Serum Albumin Complexed with Benzbromarone (pdb code 7d6j). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 16 binding sites of Bromine where determined in the Human Serum Albumin Complexed with Benzbromarone, PDB code: 7d6j:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 16 in the Human Serum Albumin Complexed with Benzbromarone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Serum Albumin Complexed with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:89.0 occ:0.73 BR1 A:R75601 0.0 89.0 0.7 CAD A:R75601 1.9 91.6 0.7 CAC A:R75601 2.8 94.3 0.7 CAE A:R75601 2.8 93.3 0.7 OAG A:R75601 3.0 98.3 0.7 OH A:TYR411 3.2 97.9 1.0 CD1 A:LEU453 4.1 94.4 1.0 CAB A:R75601 4.1 97.0 0.7 CAF A:R75601 4.1 94.7 0.7 CG A:ARG485 4.2 99.3 1.0 CD1 A:LEU457 4.3 92.2 1.0 CZ A:TYR411 4.5 104.5 1.0 O A:ARG485 4.5 104.0 1.0 CD2 A:LEU453 4.5 87.2 1.0 CB A:PHE488 4.5 102.6 1.0 CD2 A:LEU457 4.6 79.3 1.0 OG A:SER489 4.6 110.2 1.0 CAA A:R75601 4.6 96.6 0.7 CG A:LEU457 4.9 83.8 1.0 CG A:LEU453 4.9 90.5 1.0 N A:SER489 4.9 110.5 1.0 C A:PHE488 4.9 111.8 1.0 CAV A:R75601 5.0 94.4 0.7 CE2 A:TYR411 5.0 103.8 1.0

Bromine binding site 2 out of 16 in the Human Serum Albumin Complexed with Benzbromarone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human Serum Albumin Complexed with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:119.0 occ:0.73 BR2 A:R75601 0.0 119.0 0.7 CAB A:R75601 1.9 97.0 0.7 CAA A:R75601 2.8 96.6 0.7 CAC A:R75601 2.8 94.3 0.7 OAG A:R75601 3.0 98.3 0.7 CAD A:R75601 4.1 91.6 0.7 CAF A:R75601 4.1 94.7 0.7 CE2 A:TYR411 4.2 103.8 1.0 CB A:ARG410 4.5 99.1 1.0 CAE A:R75601 4.6 93.3 0.7 CD1 A:LEU407 4.7 106.8 1.0 CD2 A:TYR411 4.7 100.9 1.0 CG A:LEU407 4.7 105.5 1.0 OD1 A:ASN391 4.9 96.4 1.0 CZ A:TYR411 5.0 104.5 1.0

Bromine binding site 3 out of 16 in the Human Serum Albumin Complexed with Benzbromarone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Human Serum Albumin Complexed with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br602 b:96.4 occ:0.71 BR1 A:R75602 0.0 96.4 0.7 CAD A:R75602 1.9 83.0 0.7 CAE A:R75602 2.8 81.2 0.7 CAC A:R75602 2.8 81.2 0.7 OAG A:R75602 3.0 82.3 0.7 CD1 A:ILE290 3.7 96.5 1.0 NE A:ARG257 3.8 89.3 1.0 CG1 A:ILE290 4.0 89.8 1.0 O A:SER287 4.1 91.3 1.0 CG A:ARG257 4.1 85.9 1.0 CAB A:R75602 4.1 80.2 0.7 CAF A:R75602 4.1 80.7 0.7 CD A:ARG257 4.4 87.3 1.0 CD1 A:LEU238 4.5 79.3 1.0 CD2 A:LEU260 4.6 88.6 1.0 CZ A:ARG257 4.6 86.6 1.0 CAA A:R75602 4.6 81.5 0.7 NH2 A:ARG257 4.7 82.8 1.0 CB A:ALA291 4.9 86.6 1.0

Bromine binding site 4 out of 16 in the Human Serum Albumin Complexed with Benzbromarone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Human Serum Albumin Complexed with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br602 b:85.7 occ:0.71 BR2 A:R75602 0.0 85.7 0.7 CAB A:R75602 1.9 80.2 0.7 CAA A:R75602 2.8 81.5 0.7 CAC A:R75602 2.8 81.2 0.7 OAG A:R75602 3.1 82.3 0.7 CE2 A:TYR150 3.4 69.4 1.0 NE2 A:HIS242 3.5 73.5 1.0 CZ A:TYR150 4.1 72.4 1.0 OH A:TYR150 4.1 74.0 1.0 CAD A:R75602 4.1 83.0 0.7 CD2 A:TYR150 4.1 69.2 1.0 CAF A:R75602 4.1 80.7 0.7 CE1 A:HIS242 4.2 74.9 1.0 CE A:LYS199 4.4 75.2 1.0 CB A:ALA291 4.5 86.6 1.0 CAE A:R75602 4.6 81.2 0.7 CD2 A:HIS242 4.7 69.1 1.0 NZ A:LYS199 4.7 78.7 1.0 OE1 A:GLN196 4.9 67.9 1.0 CD A:LYS199 4.9 68.6 1.0

Bromine binding site 5 out of 16 in the Human Serum Albumin Complexed with Benzbromarone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Human Serum Albumin Complexed with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br603 b:102.3 occ:0.77 BR1 A:R75603 0.0 102.3 0.8 CAD A:R75603 1.9 96.8 0.8 CAE A:R75603 2.8 95.2 0.8 CAC A:R75603 2.8 96.3 0.8 OAG A:R75603 3.0 98.5 0.8 O A:LEU115 3.2 103.1 1.0 CAA A:R75604 3.6 91.2 0.7 CB A:LEU115 3.6 94.0 1.0 C A:LEU115 3.7 99.9 1.0 CAB A:R75604 4.0 92.5 0.7 CAB A:R75603 4.1 94.7 0.8 CAF A:R75603 4.1 93.2 0.8 CAF A:R75604 4.1 85.6 0.7 OAK A:R75604 4.2 88.9 0.7 C A:VAL116 4.2 105.4 1.0 O A:VAL116 4.3 104.2 1.0 N A:VAL116 4.3 97.8 1.0 CA A:LEU115 4.3 97.0 1.0 BR2 A:R75604 4.3 116.8 0.7 N A:ARG117 4.5 106.4 1.0 CA A:VAL116 4.5 103.6 1.0 CAJ A:R75604 4.5 84.6 0.7 CAA A:R75603 4.6 91.7 0.8 CAC A:R75604 4.8 91.2 0.7 CB A:ARG117 4.8 108.1 1.0 CD1 A:LEU115 4.8 85.9 1.0 CG A:LEU115 4.9 90.1 1.0 CAE A:R75604 4.9 87.1 0.7 CA A:ARG117 4.9 103.6 1.0

Bromine binding site 6 out of 16 in the Human Serum Albumin Complexed with Benzbromarone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Human Serum Albumin Complexed with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br603 b:100.9 occ:0.77 BR2 A:R75603 0.0 100.9 0.8 CAB A:R75603 1.9 94.7 0.8 CAC A:R75603 2.8 96.3 0.8 CAA A:R75603 2.8 91.7 0.8 OAG A:R75603 3.0 98.5 0.8 O A:LEU182 3.2 83.9 1.0 C A:LEU182 3.5 82.3 1.0 OD1 A:ASP183 3.6 97.0 1.0 CB A:LEU182 3.6 80.8 1.0 N A:ASP183 4.0 85.9 1.0 OAK A:R75604 4.1 88.9 0.7 CAD A:R75603 4.1 96.8 0.8 CAF A:R75603 4.1 93.2 0.8 CA A:LEU182 4.2 83.0 1.0 NH1 A:ARG117 4.2 116.1 1.0 CZ A:ARG117 4.3 108.3 1.0 CA A:ASP183 4.3 86.2 1.0 CB A:ARG186 4.4 77.2 1.0 NH2 A:ARG117 4.5 105.6 1.0 CAQ A:R75604 4.6 87.1 0.7 CD A:ARG186 4.6 83.6 1.0 CAE A:R75603 4.6 95.2 0.8 NE A:ARG117 4.7 107.0 1.0 CG A:ASP183 4.7 96.2 1.0 CG A:LEU182 4.7 74.8 1.0 CD1 A:LEU182 4.8 77.2 1.0 CAR A:R75604 4.8 80.7 0.7

Bromine binding site 7 out of 16 in the Human Serum Albumin Complexed with Benzbromarone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Human Serum Albumin Complexed with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br604 b:89.1 occ:0.69 BR1 A:R75604 0.0 89.1 0.7 CAD A:R75604 1.9 90.7 0.7 CAE A:R75604 2.8 87.1 0.7 CAC A:R75604 2.8 91.2 0.7 OAG A:R75604 3.1 89.9 0.7 CG A:ARG145 3.7 81.1 1.0 CD1 A:ILE142 3.7 76.0 1.0 CB A:ARG145 3.7 75.7 1.0 CD A:ARG145 3.8 79.9 1.0 CD1 A:LEU115 4.0 85.9 1.0 O A:GLU141 4.0 73.7 1.0 CAB A:R75604 4.1 92.5 0.7 CAF A:R75604 4.1 85.6 0.7 NE A:ARG145 4.3 83.6 1.0 CA A:ILE142 4.6 74.1 1.0 CAA A:R75604 4.6 91.2 0.7 NE2 A:HIS146 4.7 70.6 1.0 CAV A:R75604 4.7 75.3 0.7 CE1 A:HIS146 4.8 69.2 1.0 C A:GLU141 4.9 73.1 1.0 CG A:LEU115 4.9 90.1 1.0 O A:ILE142 4.9 73.2 1.0 CZ A:ARG145 5.0 85.2 1.0 CG1 A:ILE142 5.0 77.4 1.0

Bromine binding site 8 out of 16 in the Human Serum Albumin Complexed with Benzbromarone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Human Serum Albumin Complexed with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br604 b:116.8 occ:0.69 BR2 A:R75604 0.0 116.8 0.7 CAB A:R75604 1.9 92.5 0.7 CAA A:R75604 2.8 91.2 0.7 CAC A:R75604 2.8 91.2 0.7 OAG A:R75604 3.0 89.9 0.7 NZ A:LYS190 3.4 90.8 1.0 CAD A:R75604 4.1 90.7 0.7 CAF A:R75604 4.1 85.6 0.7 CE A:LYS190 4.2 90.3 1.0 BR1 A:R75603 4.3 102.3 0.8 NE A:ARG186 4.4 89.3 1.0 NH2 A:ARG186 4.4 101.8 1.0 O A:LEU115 4.5 103.1 1.0 CAE A:R75604 4.6 87.1 0.7 CZ A:ARG186 4.9 99.0 1.0

Bromine binding site 9 out of 16 in the Human Serum Albumin Complexed with Benzbromarone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Human Serum Albumin Complexed with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ B:Br601 b:82.6 occ:0.72 BR1 B:R75601 0.0 82.6 0.7 CAD B:R75601 1.9 96.4 0.7 CAC B:R75601 2.8 99.2 0.7 CAE B:R75601 2.8 99.0 0.7 OAG B:R75601 3.0 101.3 0.7 OH B:TYR411 3.5 99.8 1.0 OG B:SER489 4.0 107.4 1.0 CAB B:R75601 4.1 100.7 0.7 CAF B:R75601 4.1 100.1 0.7 O B:ARG485 4.2 106.1 1.0 CG B:ARG485 4.2 102.8 1.0 CB B:PHE488 4.2 105.0 1.0 CD1 B:LEU453 4.4 100.1 1.0 CD2 B:LEU453 4.6 93.8 1.0 N B:SER489 4.6 104.8 1.0 CAA B:R75601 4.6 100.2 0.7 CD B:ARG485 4.7 108.1 1.0 CZ B:TYR411 4.8 101.5 1.0 C B:PHE488 4.8 107.9 1.0 CAV B:R75601 4.9 102.8 0.7 CA B:ARG485 5.0 102.5 1.0

Bromine binding site 10 out of 16 in the Human Serum Albumin Complexed with Benzbromarone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Human Serum Albumin Complexed with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ B:Br601 b:121.6 occ:0.72 BR2 B:R75601 0.0 121.6 0.7 CAB B:R75601 1.9 100.7 0.7 CAA B:R75601 2.8 100.2 0.7 CAC B:R75601 2.8 99.2 0.7 OAG B:R75601 3.1 101.3 0.7 CAD B:R75601 4.1 96.4 0.7 CE1 B:TYR411 4.1 106.5 1.0 CAF B:R75601 4.1 100.1 0.7 CB B:ARG410 4.6 113.2 1.0 CZ B:TYR411 4.6 101.5 1.0 CAE B:R75601 4.6 99.0 0.7 OH B:TYR411 4.7 99.8 1.0 O B:PHE488 4.7 109.8 1.0 CD1 B:TYR411 4.7 112.9 1.0 O B:SER489 4.8 113.3 1.0 CA B:SER489 4.9 107.7 1.0

K.Yamasaki, A.Kawai, K.Sakurama, N.Udo, Y.Yoshino, Y.Saito, K.Tsukigawa, K.Nishi, M.Otagiri. Interaction of Benzbromarone with Subdomains Iiia and Ib/Iia on Human Serum Albumin As the Primary and Secondary Binding Regions. Mol Pharm. 2021.
ISSN: ESSN 1543-8392
PubMed: 33478218
DOI: 10.1021/ACS.MOLPHARMACEUT.0C01004