Chlorine in PDB 4z69: Human Serum Albumin Complexed with Palmitic Acid and Diclofenac

The structure of Human Serum Albumin Complexed with Palmitic Acid and Diclofenac, PDB code: 4z69 was solved by Y.Zhang, F.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.82 / 2.19
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	38.396, 95.003, 96.339, 105.00, 101.45, 89.97
R / Rfree (%)	22.5 / 29.3

The binding sites of Chlorine atom in the Human Serum Albumin Complexed with Palmitic Acid and Diclofenac (pdb code 4z69). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Human Serum Albumin Complexed with Palmitic Acid and Diclofenac, PDB code: 4z69:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Human Serum Albumin Complexed with Palmitic Acid and Diclofenac


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 Palmitic Acid and Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1006 b:97.9 occ:1.00 CL2 A:DIF1006 0.0 97.9 1.0 C2 A:DIF1006 1.7 68.9 1.0 C1 A:DIF1006 2.7 62.0 1.0 C3 A:DIF1006 2.7 69.2 1.0 C9 A:DIF1006 2.8 76.5 1.0 N1 A:DIF1006 3.0 80.6 1.0 C8 A:DIF1006 3.0 79.1 1.0 CA A:GLY189 3.5 42.1 1.0 C10 A:DIF1006 3.6 64.0 1.0 C7 A:DIF1006 3.9 83.1 1.0 C6 A:DIF1006 4.0 50.2 1.0 C4 A:DIF1006 4.0 45.0 1.0 CG A:PHE157 4.3 46.6 1.0 CD1 A:PHE157 4.3 52.8 1.0 C A:GLY189 4.3 50.1 1.0 N A:GLY189 4.4 46.7 1.0 C11 A:DIF1006 4.4 61.4 1.0 C5 A:DIF1006 4.5 39.8 1.0 CD2 A:PHE157 4.5 45.6 1.0 C12 A:DIF1006 4.6 80.7 1.0 CE1 A:PHE157 4.6 64.9 1.0 CG2 A:ILE142 4.6 32.4 1.0 O A:LEU185 4.6 52.3 1.0 CB A:PHE157 4.7 42.8 1.0 OH A:TYR161 4.7 44.7 1.0 CE2 A:PHE157 4.8 46.0 1.0 CZ A:PHE157 4.8 59.6 1.0 C13 A:DIF1006 4.9 80.3 1.0 O A:GLY189 4.9 57.7 1.0 N A:LYS190 4.9 51.8 1.0 CD1 A:LEU154 4.9 38.9 1.0

Chlorine binding site 2 out of 8 in the Human Serum Albumin Complexed with Palmitic Acid and Diclofenac


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 Palmitic Acid and Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1006 b:0.2 occ:1.00 CL4 A:DIF1006 0.0 0.2 1.0 C4 A:DIF1006 1.7 45.0 1.0 C5 A:DIF1006 2.7 39.8 1.0 C3 A:DIF1006 2.7 69.2 1.0 O A:HOH1175 3.0 61.3 1.0 N1 A:DIF1006 3.0 80.6 1.0 C13 A:DIF1006 3.0 80.3 1.0 NE2 A:HIS146 3.3 48.7 1.0 C14 A:DIF1006 3.4 79.5 1.0 CE1 A:HIS146 3.7 58.2 1.0 O2 A:DIF1006 3.9 82.8 1.0 CA A:LYS190 3.9 59.5 1.0 C8 A:DIF1006 3.9 79.1 1.0 C7 A:DIF1006 4.0 83.1 1.0 O1 A:DIF1006 4.0 76.8 1.0 CG A:LYS190 4.0 74.4 1.0 C6 A:DIF1006 4.0 50.2 1.0 C2 A:DIF1006 4.0 68.9 1.0 N A:LYS190 4.1 51.8 1.0 CD2 A:HIS146 4.2 51.8 1.0 CB A:SER193 4.4 52.6 1.0 O A:GLY189 4.5 57.7 1.0 C A:GLY189 4.5 50.1 1.0 CB A:LYS190 4.5 64.2 1.0 C1 A:DIF1006 4.5 62.0 1.0 OG A:SER193 4.7 51.7 1.0 ND1 A:HIS146 4.7 55.9 1.0 CG A:HIS146 5.0 50.8 1.0

Chlorine binding site 3 out of 8 in the Human Serum Albumin Complexed with Palmitic Acid and Diclofenac


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 Palmitic Acid and Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1007 b:59.7 occ:1.00 CL2 A:DIF1007 0.0 59.7 1.0 C2 A:DIF1007 1.7 59.1 1.0 C1 A:DIF1007 2.7 60.0 1.0 C3 A:DIF1007 2.7 52.4 1.0 N1 A:DIF1007 3.0 42.4 1.0 C9 A:DIF1007 3.1 51.7 1.0 C8 A:DIF1007 3.3 54.9 1.0 CD1 A:ILE264 3.6 30.7 1.0 CD2 A:LEU219 3.9 41.0 1.0 C6 A:DIF1007 4.0 64.5 1.0 C4 A:DIF1007 4.0 52.0 1.0 CD2 A:LEU260 4.2 40.6 1.0 C10 A:DIF1007 4.2 51.8 1.0 C5 A:DIF1007 4.5 53.3 1.0 CG A:LEU260 4.6 45.3 1.0 C7 A:DIF1007 4.6 71.5 1.0 CG A:LEU238 4.6 35.9 1.0 CG2 A:ILE290 4.8 29.3 1.0 CD2 A:LEU238 4.9 43.5 1.0 CE2 A:PHE223 5.0 36.9 1.0 CG1 A:ILE264 5.0 32.8 1.0

Chlorine binding site 4 out of 8 in the Human Serum Albumin Complexed with Palmitic Acid and Diclofenac


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 Palmitic Acid and Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1007 b:66.5 occ:1.00 CL4 A:DIF1007 0.0 66.5 1.0 C4 A:DIF1007 1.7 52.0 1.0 C3 A:DIF1007 2.7 52.4 1.0 C5 A:DIF1007 2.7 53.3 1.0 N1 A:DIF1007 2.9 42.4 1.0 C13 A:DIF1007 3.7 76.9 1.0 CB A:ALA291 3.8 56.8 1.0 C8 A:DIF1007 3.8 54.9 1.0 C2 A:DIF1007 4.0 59.1 1.0 C6 A:DIF1007 4.0 64.5 1.0 O A:HOH1101 4.0 51.1 1.0 C7 A:DIF1007 4.2 71.5 1.0 NH2 A:ARG257 4.3 38.0 1.0 O A:HOH1127 4.5 46.4 1.0 C1 A:DIF1007 4.5 60.0 1.0 C14 A:DIF1007 4.6 90.8 1.0 O2 A:DIF1007 4.7 0.9 1.0 CA A:ALA291 4.8 46.4 1.0 C9 A:DIF1007 4.8 51.7 1.0 O A:HOH1146 4.8 56.8 1.0 NE A:ARG257 4.9 44.2 1.0 O A:SER287 4.9 40.8 1.0

Chlorine binding site 5 out of 8 in the Human Serum Albumin Complexed with Palmitic Acid and Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human Serum Albumin Complexed with Palmitic Acid and Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1008 b:93.8 occ:1.00 CL2 A:DIF1008 0.0 93.8 1.0 C2 A:DIF1008 1.7 85.1 1.0 C9 A:DIF1008 2.5 75.7 1.0 C1 A:DIF1008 2.7 95.9 1.0 C3 A:DIF1008 2.7 84.3 1.0 N1 A:DIF1008 3.1 83.7 1.0 C8 A:DIF1008 3.1 85.1 1.0 CD1 A:TRP214 3.3 50.7 1.0 CG A:TRP214 3.4 47.3 1.0 NE1 A:TRP214 3.4 50.8 1.0 C10 A:DIF1008 3.6 71.6 1.0 CD2 A:TRP214 3.7 44.6 1.0 CE2 A:TRP214 3.7 46.9 1.0 C6 A:DIF1008 4.0 0.7 1.0 C4 A:DIF1008 4.0 89.8 1.0 CB A:TRP214 4.1 47.0 1.0 C7 A:DIF1008 4.4 91.8 1.0 CZ2 A:TRP214 4.5 47.7 1.0 C5 A:DIF1008 4.5 0.3 1.0 CE3 A:TRP214 4.5 42.9 1.0 C11 A:DIF1008 4.7 82.7 1.0 CD1 A:LEU481 4.8 66.0 1.0 CB A:SER202 4.8 67.8 1.0 OG A:SER202 4.8 68.5 1.0

Chlorine binding site 6 out of 8 in the Human Serum Albumin Complexed with Palmitic Acid and Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human Serum Albumin Complexed with Palmitic Acid and Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1008 b:1.0 occ:1.00 CL4 A:DIF1008 0.0 1.0 1.0 C4 A:DIF1008 1.7 89.8 1.0 C3 A:DIF1008 2.7 84.3 1.0 C5 A:DIF1008 2.7 0.3 1.0 N1 A:DIF1008 2.9 83.7 1.0 CB A:ALA210 2.9 55.4 1.0 CB A:PHE206 3.2 51.5 1.0 N A:PHE211 3.4 40.5 1.0 C13 A:DIF1008 3.6 86.8 1.0 C A:ALA210 3.6 52.1 1.0 CA A:ALA210 3.8 59.7 1.0 O A:SER202 3.9 58.8 1.0 O A:GLY207 3.9 44.5 1.0 CD1 A:PHE206 3.9 52.7 1.0 CA A:PHE211 4.0 44.6 1.0 CG A:PHE206 4.0 56.1 1.0 C6 A:DIF1008 4.0 0.7 1.0 C2 A:DIF1008 4.0 85.1 1.0 C8 A:DIF1008 4.1 85.1 1.0 O2 A:DIF1008 4.1 67.8 1.0 C14 A:DIF1008 4.2 80.1 1.0 O A:ALA210 4.2 45.9 1.0 CA A:PHE206 4.3 48.5 1.0 C7 A:DIF1008 4.3 91.8 1.0 C A:PHE206 4.3 45.2 1.0 C A:SER202 4.4 55.2 1.0 CB A:PHE211 4.5 36.6 1.0 C1 A:DIF1008 4.5 95.9 1.0 N A:GLY207 4.5 36.4 1.0 N A:ALA210 4.7 59.2 1.0 CB A:SER202 4.7 67.8 1.0 O A:PHE206 4.8 51.3 1.0 N A:PHE206 4.9 53.2 1.0

Chlorine binding site 7 out of 8 in the Human Serum Albumin Complexed with Palmitic Acid and Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human Serum Albumin Complexed with Palmitic Acid and Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl1006 b:56.5 occ:1.00 CL2 I:DIF1006 0.0 56.5 1.0 C2 I:DIF1006 1.7 53.8 1.0 C1 I:DIF1006 2.7 55.3 1.0 C3 I:DIF1006 2.8 51.7 1.0 C9 I:DIF1006 2.9 45.4 1.0 N1 I:DIF1006 3.1 46.5 1.0 C8 I:DIF1006 3.4 54.2 1.0 CD1 I:ILE264 3.8 37.0 1.0 CD2 I:LEU260 3.9 48.3 1.0 C10 I:DIF1006 4.0 50.0 1.0 C6 I:DIF1006 4.0 56.4 1.0 C4 I:DIF1006 4.1 56.2 1.0 CD2 I:LEU219 4.3 47.3 1.0 CG I:LEU260 4.5 44.6 1.0 C5 I:DIF1006 4.5 58.0 1.0 CG I:LEU238 4.6 45.2 1.0 C7 I:DIF1006 4.7 70.5 1.0 CD2 I:LEU238 4.9 51.7 1.0 CG2 I:ILE290 5.0 42.3 1.0

Chlorine binding site 8 out of 8 in the Human Serum Albumin Complexed with Palmitic Acid and Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Human Serum Albumin Complexed with Palmitic Acid and Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl1006 b:76.5 occ:1.00 CL4 I:DIF1006 0.0 76.5 1.0 C4 I:DIF1006 1.7 56.2 1.0 C5 I:DIF1006 2.7 58.0 1.0 C3 I:DIF1006 2.7 51.7 1.0 N1 I:DIF1006 3.0 46.5 1.0 O1 I:DIF1006 3.5 74.0 1.0 CB I:ALA291 3.6 62.8 1.0 C8 I:DIF1006 3.9 54.2 1.0 C6 I:DIF1006 4.0 56.4 1.0 C2 I:DIF1006 4.0 53.8 1.0 NH2 I:ARG257 4.1 67.6 1.0 C13 I:DIF1006 4.1 84.2 1.0 C14 I:DIF1006 4.2 78.7 1.0 O I:HOH1105 4.3 48.2 1.0 C7 I:DIF1006 4.4 70.5 1.0 C1 I:DIF1006 4.5 55.3 1.0 CA I:ALA291 4.7 54.3 1.0 C9 I:DIF1006 4.8 45.4 1.0 CZ I:ARG257 5.0 52.7 1.0

Y.Zhang, P.Lee, S.Liang, Z.Zhou, X.Wu, F.Yang, H.Liang. Structural Basis of Non-Steroidal Anti-Inflammatory Drug Diclofenac Binding to Human Serum Albumin. Chem.Biol.Drug Des. V. 86 1178 2015.
ISSN: ESSN 1747-0285
PubMed: 25958880
DOI: 10.1111/CBDD.12583