Chlorine in PDB 7wkz: Crystal Structure of the Hsa Complex with Mycophenolate and Aripiprazole

The structure of Crystal Structure of the Hsa Complex with Mycophenolate and Aripiprazole, PDB code: 7wkz 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)	48.23 / 2.99
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.998, 183.182, 59.175, 90, 106.51, 90
R / Rfree (%)	19.6 / 24.6

The binding sites of Chlorine atom in the Crystal Structure of the Hsa Complex with Mycophenolate and Aripiprazole (pdb code 7wkz). 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 the Hsa Complex with Mycophenolate and Aripiprazole, PDB code: 7wkz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Hsa Complex with Mycophenolate and Aripiprazole


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 the Hsa Complex with Mycophenolate and Aripiprazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:86.8 occ:0.73 CL1 A:9SC601 0.0 86.8 0.7 C1 A:9SC601 1.7 90.1 0.7 C6 A:9SC601 2.7 93.2 0.7 C2 A:9SC601 2.7 92.5 0.7 CL2 A:9SC601 3.2 88.3 0.7 CB A:ASN391 3.8 114.6 1.0 SG A:CYS392 3.9 91.0 1.0 CA A:ILE388 3.9 98.2 1.0 O A:ILE388 3.9 91.8 1.0 C5 A:9SC601 4.0 82.5 0.7 C3 A:9SC601 4.0 80.4 0.7 CG2 A:ILE388 4.2 91.0 1.0 N A:CYS392 4.2 114.8 1.0 CG1 A:VAL433 4.3 67.3 1.0 C A:ILE388 4.4 104.3 1.0 C4 A:9SC601 4.5 74.9 0.7 O A:LEU387 4.6 119.5 1.0 CB A:ILE388 4.6 91.4 1.0 SG A:CYS438 4.6 88.3 1.0 C A:ASN391 4.7 121.5 1.0 CA A:ASN391 4.8 113.3 1.0 CA A:CYS392 4.8 97.8 1.0 N A:ILE388 4.8 109.4 1.0 CG A:ASN391 4.9 113.1 1.0 CB A:CYS392 4.9 85.4 1.0 CB A:ALA449 4.9 59.7 1.0 ND2 A:ASN391 5.0 101.0 1.0 CG1 A:ILE388 5.0 97.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Hsa Complex with Mycophenolate and Aripiprazole


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 the Hsa Complex with Mycophenolate and Aripiprazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:88.3 occ:0.73 CL2 A:9SC601 0.0 88.3 0.7 C2 A:9SC601 1.7 92.5 0.7 C1 A:9SC601 2.7 90.1 0.7 C3 A:9SC601 2.7 80.4 0.7 N1 A:9SC601 3.0 70.5 0.7 C10 A:9SC601 3.2 69.1 0.7 CL1 A:9SC601 3.2 86.8 0.7 ND2 A:ASN391 3.7 101.0 1.0 C9 A:9SC601 3.8 72.6 0.7 CG A:LEU387 3.8 97.1 1.0 CG A:ASN391 4.0 113.1 1.0 C6 A:9SC601 4.0 93.2 0.7 C4 A:9SC601 4.0 74.9 0.7 CB A:ASN391 4.0 114.6 1.0 CD2 A:LEU387 4.1 101.5 1.0 CD1 A:LEU387 4.1 81.8 1.0 CD1 A:LEU453 4.2 60.5 1.0 C7 A:9SC601 4.3 72.9 0.7 O A:LEU387 4.4 119.5 1.0 C5 A:9SC601 4.5 82.5 0.7 OD1 A:ASN391 4.8 108.9 1.0 C8 A:9SC601 4.8 71.2 0.7 C A:LEU387 4.8 94.2 1.0 N2 A:9SC601 4.9 77.7 0.7 CG1 A:VAL433 5.0 67.3 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Hsa Complex with Mycophenolate and Aripiprazole


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 the Hsa Complex with Mycophenolate and Aripiprazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:87.0 occ:0.87 CL1 B:9SC601 0.0 87.0 0.9 C1 B:9SC601 1.7 65.3 0.9 C6 B:9SC601 2.7 67.5 0.9 C2 B:9SC601 2.7 61.2 0.9 CL2 B:9SC601 3.1 84.8 0.9 CA B:ILE388 3.7 92.5 1.0 C5 B:9SC601 4.0 69.3 0.9 CG1 B:VAL433 4.0 51.0 1.0 CG2 B:ILE388 4.0 89.8 1.0 CB B:ALA449 4.0 75.6 1.0 C3 B:9SC601 4.0 67.1 0.9 O B:ILE388 4.0 97.6 1.0 SG B:CYS392 4.0 79.8 1.0 CB B:ILE388 4.1 92.2 1.0 CG1 B:ILE388 4.2 93.8 1.0 C B:ILE388 4.4 95.4 1.0 C4 B:9SC601 4.5 67.3 0.9 SG B:CYS438 4.5 81.5 1.0 CB B:ASN391 4.6 67.2 1.0 N B:ILE388 4.7 87.5 1.0 O B:LEU387 4.8 84.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Hsa Complex with Mycophenolate and Aripiprazole


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 the Hsa Complex with Mycophenolate and Aripiprazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:84.8 occ:0.87 CL2 B:9SC601 0.0 84.8 0.9 C2 B:9SC601 1.7 61.2 0.9 C7 B:9SC601 2.3 63.6 0.9 C1 B:9SC601 2.7 65.3 0.9 C3 B:9SC601 2.7 67.1 0.9 N1 B:9SC601 3.0 70.7 0.9 CL1 B:9SC601 3.1 87.0 0.9 C8 B:9SC601 3.7 72.7 0.9 CG B:LEU387 3.8 65.9 1.0 CD1 B:LEU453 3.8 66.1 1.0 CD2 B:LEU387 3.8 78.5 1.0 CD1 B:LEU387 3.9 59.5 1.0 C6 B:9SC601 4.0 67.5 0.9 C4 B:9SC601 4.0 67.3 0.9 C10 B:9SC601 4.1 73.8 0.9 OD1 B:ASN391 4.5 65.1 1.0 C5 B:9SC601 4.5 69.3 0.9 CB B:ASN391 4.5 67.2 1.0 CD2 B:LEU453 4.5 68.3 1.0 CG B:LEU453 4.6 68.9 1.0 N2 B:9SC601 4.6 72.7 0.9 CG B:ASN391 4.6 72.3 1.0 O B:LEU387 4.7 84.9 1.0 CG1 B:VAL433 4.7 51.0 1.0 C9 B:9SC601 5.0 72.3 0.9

K.Yamasaki, H.Teshima, R.Yukizawa, K.Kuyama, K.Tsukigawa, K.Nishi, M.Otagiri, A.Kawai. Structural Basis of the Change in the Interaction Between Mycophenolic Acid and Subdomain Iia of Human Serum Albumin During Renal Failure. J.Med.Chem. 2022.
ISSN: ISSN 0022-2623
PubMed: 36538495
DOI: 10.1021/ACS.JMEDCHEM.2C01790