Chlorine in PDB 7vr9: Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid

The structure of Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid, PDB code: 7vr9 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)	35.69 / 2.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	38.825, 94.039, 94.868, 105.29, 89.85, 100.2
R / Rfree (%)	21.9 / 26.1

The binding sites of Chlorine atom in the Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid (pdb code 7vr9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid, PDB code: 7vr9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl607 b:91.1 occ:0.81 CL1 A:9SC607 0.0 91.1 0.8 C1 A:9SC607 1.7 89.3 0.8 C6 A:9SC607 2.7 88.2 0.8 C2 A:9SC607 2.7 89.9 0.8 CB A:PHE157 3.1 60.1 1.0 CG A:PHE157 3.1 63.9 1.0 CL2 A:9SC607 3.1 91.5 0.8 CD2 A:PHE157 3.5 63.9 1.0 CD1 A:PHE157 3.7 67.3 1.0 C5 A:9SC607 4.0 87.8 0.8 C3 A:9SC607 4.0 88.8 0.8 CD1 A:LEU154 4.1 58.0 1.0 CA A:GLY189 4.2 58.6 1.0 CE2 A:PHE157 4.2 66.0 1.0 CE1 A:PHE157 4.4 70.1 1.0 C4 A:9SC607 4.5 88.2 0.8 CE2 A:TYR161 4.5 52.1 1.0 CA A:PHE157 4.6 57.9 1.0 CZ A:PHE157 4.7 69.1 1.0 CE2 A:PHE149 4.9 60.2 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl607 b:91.5 occ:0.81 CL2 A:9SC607 0.0 91.5 0.8 C2 A:9SC607 1.7 89.9 0.8 C7 A:9SC607 2.5 88.1 0.8 C1 A:9SC607 2.7 89.3 0.8 C3 A:9SC607 2.7 88.8 0.8 OH A:TYR161 2.9 54.1 1.0 N1 A:9SC607 3.0 88.6 0.8 CL1 A:9SC607 3.1 91.1 0.8 CE2 A:TYR161 3.5 52.1 1.0 CZ A:TYR161 3.6 52.9 1.0 C8 A:9SC607 3.7 88.7 0.8 C6 A:9SC607 4.0 88.2 0.8 C4 A:9SC607 4.0 88.2 0.8 O A:LEU185 4.3 60.9 1.0 C10 A:9SC607 4.4 89.5 0.8 C5 A:9SC607 4.5 87.8 0.8 CA A:ARG186 4.7 63.8 1.0 CA A:GLY189 4.7 58.6 1.0 CD2 A:TYR161 4.8 52.3 1.0 C A:LEU185 4.8 61.0 1.0 CG2 A:ILE142 4.9 52.4 1.0 CG1 A:ILE142 4.9 53.0 1.0 CD1 A:ILE142 4.9 57.8 1.0 N2 A:9SC607 4.9 89.8 0.8 CE1 A:TYR161 5.0 54.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl607 b:90.2 occ:0.81 CL1 B:9SC607 0.0 90.2 0.8 C1 B:9SC607 1.7 89.9 0.8 C6 B:9SC607 2.7 89.7 0.8 C2 B:9SC607 2.7 91.0 0.8 CL2 B:9SC607 3.1 91.8 0.8 CB B:PHE157 3.4 54.9 1.0 CD1 B:LEU154 3.4 60.0 1.0 CG B:PHE157 3.5 57.0 1.0 CD2 B:PHE157 3.8 57.8 1.0 C5 B:9SC607 4.0 89.9 0.8 C3 B:9SC607 4.0 90.8 0.8 CD1 B:PHE157 4.2 58.5 1.0 CG2 B:ILE142 4.4 44.2 1.0 CA B:GLY189 4.4 58.0 1.0 C4 B:9SC607 4.5 90.6 0.8 CE2 B:PHE157 4.6 59.0 1.0 CE2 B:PHE149 4.8 56.3 1.0 CA B:LEU154 4.8 50.2 1.0 CG B:LEU154 4.8 57.3 1.0 CA B:PHE157 4.9 54.3 1.0 CZ B:PHE149 4.9 59.2 1.0 CE1 B:PHE157 4.9 60.5 1.0 O B:LEU154 5.0 53.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Serum Albumin Complex with Aripiprazole and Myristic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl607 b:91.8 occ:0.81 CL2 B:9SC607 0.0 91.8 0.8 C2 B:9SC607 1.7 91.0 0.8 C7 B:9SC607 2.4 89.2 0.8 C1 B:9SC607 2.7 89.9 0.8 C3 B:9SC607 2.7 90.8 0.8 C8 B:9SC607 2.7 88.0 0.8 N1 B:9SC607 3.0 90.4 0.8 CL1 B:9SC607 3.1 90.2 0.8 OH B:TYR161 3.2 55.2 1.0 CE2 B:TYR161 3.8 52.8 1.0 CZ B:TYR161 4.0 53.5 1.0 C6 B:9SC607 4.0 89.7 0.8 C4 B:9SC607 4.0 90.6 0.8 N2 B:9SC607 4.1 87.4 0.8 O B:LEU185 4.1 59.2 1.0 C10 B:9SC607 4.2 90.2 0.8 CA B:GLY189 4.3 58.0 1.0 C9 B:9SC607 4.3 88.7 0.8 C5 B:9SC607 4.5 89.9 0.8 CA B:ARG186 4.5 61.8 1.0 C B:LEU185 4.7 60.5 1.0 CG2 B:ILE142 4.8 44.2 1.0 N B:ARG186 4.9 61.0 1.0 N B:GLY189 5.0 62.4 1.0 O B:ARG186 5.0 61.3 1.0

K.Hirata, A.Kawai, V.T.G.Chuang, K.Sakurama, K.Nishi, K.Yamasaki, M.Otagiri. Effects of Myristate on the Induced Circular Dichroism Spectra of Aripiprazole Bound to Human Serum Albumin: A Structural-Chemical Investigation Acs Omega V. 7 4413 2022.
ISSN: ESSN 2470-1343
DOI: 10.1021/ACSOMEGA.1C06220