Chlorine in PDB 6a7p: Human Serum Albumin Complexed with Aripiprazole

The structure of Human Serum Albumin Complexed with Aripiprazole, PDB code: 6a7p was solved by A.Kawai, K.Yamasaki, M.Otagiri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.38 / 2.28
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.201, 184.931, 59.269, 90.00, 106.68, 90.00
R / Rfree (%)	20.7 / 25.5

The structure of Human Serum Albumin Complexed with Aripiprazole also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Chlorine atom in the Human Serum Albumin Complexed with Aripiprazole (pdb code 6a7p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Serum Albumin Complexed with Aripiprazole, PDB code: 6a7p:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Serum Albumin Complexed with Aripiprazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Serum Albumin Complexed with Aripiprazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:52.0 occ:1.00 CL1 A:9SC601 0.0 52.0 1.0 C1 A:9SC601 1.8 50.9 1.0 C6 A:9SC601 2.7 49.0 1.0 C2 A:9SC601 2.9 52.6 1.0 CL2 A:9SC601 3.3 56.2 1.0 CG2 A:ILE388 3.5 45.2 1.0 SG A:CYS392 3.6 56.1 1.0 CA A:ILE388 3.8 43.5 1.0 CB A:ILE388 4.0 44.6 1.0 CB A:ASN391 4.0 49.5 1.0 O A:ILE388 4.0 46.3 1.0 SG A:CYS438 4.0 62.8 1.0 C3 A:9SC601 4.1 51.3 1.0 C5 A:9SC601 4.2 49.0 1.0 CG1 A:ILE388 4.2 44.3 1.0 N A:CYS392 4.2 51.0 1.0 C A:ILE388 4.4 45.3 1.0 CB A:ALA449 4.5 43.6 1.0 CG1 A:VAL433 4.5 46.1 1.0 C A:ASN391 4.6 51.4 1.0 C4 A:9SC601 4.6 50.2 1.0 CB A:CYS392 4.8 55.7 1.0 CA A:CYS392 4.8 53.3 1.0 N A:ILE388 4.8 42.5 1.0 CA A:ASN391 4.9 50.3 1.0 O A:LEU387 4.9 44.4 1.0

Chlorine binding site 2 out of 4 in the Human Serum Albumin Complexed with Aripiprazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Serum Albumin Complexed with Aripiprazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:56.2 occ:1.00 CL2 A:9SC601 0.0 56.2 1.0 C2 A:9SC601 1.8 52.6 1.0 C3 A:9SC601 2.7 51.3 1.0 C1 A:9SC601 2.8 50.9 1.0 N1 A:9SC601 3.0 52.0 1.0 CL1 A:9SC601 3.3 52.0 1.0 C7 A:9SC601 3.4 52.9 1.0 CD2 A:LEU387 3.8 45.6 1.0 C8 A:9SC601 3.9 52.5 1.0 C10 A:9SC601 3.9 52.0 1.0 CG A:LEU387 3.9 45.2 1.0 CD1 A:LEU453 4.0 37.2 1.0 CB A:ASN391 4.0 49.5 1.0 C6 A:9SC601 4.1 49.0 1.0 CG A:ASN391 4.1 50.7 1.0 OD1 A:ASN391 4.2 51.0 1.0 C4 A:9SC601 4.2 50.2 1.0 C9 A:9SC601 4.3 52.2 1.0 CD1 A:LEU387 4.6 45.2 1.0 O A:LEU387 4.6 44.4 1.0 C5 A:9SC601 4.6 49.0 1.0 CG1 A:ILE388 4.7 44.3 1.0 N2 A:9SC601 4.7 52.4 1.0 CA A:ILE388 4.8 43.5 1.0 ND2 A:ASN391 4.8 51.1 1.0 CG1 A:VAL433 4.8 46.1 1.0 C A:LEU387 4.9 43.8 1.0 N A:ILE388 4.9 42.5 1.0

Chlorine binding site 3 out of 4 in the Human Serum Albumin Complexed with Aripiprazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Serum Albumin Complexed with Aripiprazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:33.6 occ:0.69 CL1 B:9SC601 0.0 33.6 0.7 C1 B:9SC601 1.8 33.2 0.7 C6 B:9SC601 2.7 33.1 0.7 C2 B:9SC601 2.9 34.5 0.7 CL2 B:9SC601 3.3 36.6 0.7 SG B:CYS392 3.4 50.0 1.0 CG2 B:ILE388 3.8 56.0 1.0 CB B:ALA449 3.9 34.5 1.0 SG B:CYS438 3.9 49.3 1.0 CG1 B:ILE388 4.1 55.2 1.0 CA B:ILE388 4.1 55.7 1.0 C3 B:9SC601 4.1 33.6 0.7 O B:ILE388 4.1 54.7 1.0 C5 B:9SC601 4.2 33.5 0.7 CB B:ILE388 4.2 54.8 1.0 C B:ILE388 4.6 53.1 1.0 C4 B:9SC601 4.6 33.8 0.7 CG1 B:VAL433 4.7 42.2 1.0 CG2 B:VAL433 4.7 42.2 1.0 N B:CYS392 4.8 50.7 1.0 CB B:ASN391 4.8 50.1 1.0 CB B:CYS392 4.8 53.4 1.0

Chlorine binding site 4 out of 4 in the Human Serum Albumin Complexed with Aripiprazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Serum Albumin Complexed with Aripiprazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:36.6 occ:0.69 CL2 B:9SC601 0.0 36.6 0.7 C2 B:9SC601 1.8 34.5 0.7 C3 B:9SC601 2.7 33.6 0.7 C1 B:9SC601 2.8 33.2 0.7 N1 B:9SC601 3.0 32.7 0.7 CL1 B:9SC601 3.3 33.6 0.7 C7 B:9SC601 3.4 32.1 0.7 CD1 B:LEU453 3.5 37.1 1.0 C8 B:9SC601 3.9 32.6 0.7 C10 B:9SC601 3.9 32.8 0.7 C6 B:9SC601 4.1 33.1 0.7 C4 B:9SC601 4.2 33.8 0.7 C9 B:9SC601 4.3 33.0 0.7 CB B:ALA449 4.4 34.5 1.0 CG1 B:ILE388 4.5 55.2 1.0 CG B:LEU453 4.5 36.9 1.0 CG1 B:VAL433 4.6 42.2 1.0 CB B:ASN391 4.6 50.1 1.0 C5 B:9SC601 4.6 33.5 0.7 N2 B:9SC601 4.7 32.9 0.7 ND2 B:ASN391 4.7 51.1 1.0 O B:LEU387 4.8 68.0 1.0 CD2 B:LEU453 4.8 36.2 1.0 CA B:ILE388 4.9 55.7 1.0 CG B:ASN391 4.9 52.4 1.0

K.Sakurama, A.Kawai, V.T.G.Chuang, Y.Kanamori, M.Osa, K.Taguchi, H.Seo, T.Maruyama, S.Imoto, K.Yamasaki, M.Otagiri. Analysis of the Binding of Aripiprazole to Human Serum Albumin: the Importance of A Chloro-Group in the Chemical Structure Acs Omega V. 3 13790 2018.
ISSN: ESSN 2470-1343
DOI: 10.1021/ACSOMEGA.8B02057