Chlorine in PDB 7er3: Crystal Structure of Beta-Lactoglobulin Complexed with Chloroquine

The structure of Crystal Structure of Beta-Lactoglobulin Complexed with Chloroquine, PDB code: 7er3 was solved by Q.Yao, J.Ma, Y.Xing, J.Zang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.60 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	150.118, 66.953, 78.044, 90, 111.74, 90
R / Rfree (%)	24.7 / 32.4

The binding sites of Chlorine atom in the Crystal Structure of Beta-Lactoglobulin Complexed with Chloroquine (pdb code 7er3). 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 Beta-Lactoglobulin Complexed with Chloroquine, PDB code: 7er3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Beta-Lactoglobulin Complexed with Chloroquine


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 Beta-Lactoglobulin Complexed with Chloroquine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:78.2 occ:1.00 CL A:0TX201 0.0 78.2 1.0 C7 A:0TX201 1.7 86.3 1.0 HA A:PRO38 2.4 56.3 1.0 HE2 A:LYS60 2.5 80.3 1.0 C6 A:0TX201 2.6 74.5 1.0 H61 A:0TX201 2.6 89.4 1.0 O A:PRO38 2.7 60.1 1.0 HB3 A:PRO38 2.8 44.9 1.0 C8 A:0TX201 2.8 82.9 1.0 CA A:PRO38 2.8 46.9 1.0 C A:PRO38 2.9 50.3 1.0 H81 A:0TX201 3.0 99.5 1.0 CB A:PRO38 3.2 37.5 1.0 HB2 A:PRO38 3.4 44.9 1.0 CE A:LYS60 3.4 66.9 1.0 HZ3 A:LYS60 3.7 52.6 1.0 HD23 A:LEU39 3.7 36.4 1.0 HZ1 A:LYS60 3.8 52.6 1.0 C5 A:0TX201 3.8 76.8 1.0 NZ A:LYS60 3.9 43.9 1.0 HD2 A:LYS60 3.9 59.4 1.0 N A:LEU39 3.9 42.0 1.0 HE3 A:LYS60 4.0 80.3 1.0 C9 A:0TX201 4.0 89.0 1.0 HA A:LEU39 4.2 43.6 1.0 N A:PRO38 4.2 45.9 1.0 CD A:LYS60 4.2 49.5 1.0 C4 A:0TX201 4.4 80.8 1.0 CG A:PRO38 4.5 33.5 1.0 O A:ALA37 4.5 48.4 1.0 H A:LEU39 4.5 50.4 1.0 H51 A:0TX201 4.5 92.1 1.0 HG13 A:VAL41 4.6 46.2 1.0 CD2 A:LEU39 4.6 30.3 1.0 CA A:LEU39 4.6 36.4 1.0 HG3 A:PRO38 4.7 40.2 1.0 HG11 A:VAL41 4.7 46.2 1.0 HZ2 A:LYS60 4.8 52.6 1.0 HD3 A:LYS60 4.8 59.4 1.0 HD21 A:LEU39 4.8 36.4 1.0 C A:ALA37 4.8 51.6 1.0 OE2 A:GLU62 4.9 88.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Beta-Lactoglobulin Complexed with Chloroquine


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 Beta-Lactoglobulin Complexed with Chloroquine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:95.0 occ:1.00 CL B:0TX201 0.0 95.0 1.0 C7 B:0TX201 1.8 99.8 1.0 C6 B:0TX201 2.8 97.0 1.0 C8 B:0TX201 2.8 88.6 1.0 H61 B:0TX201 2.8 116.4 1.0 H81 B:0TX201 2.9 106.3 1.0 HG3 B:PRO38 3.7 47.3 1.0 HB3 B:PRO38 3.7 55.0 1.0 HG2 B:PRO38 3.8 47.3 1.0 C5 B:0TX201 4.1 78.2 1.0 C9 B:0TX201 4.1 76.0 1.0 CG B:PRO38 4.1 39.4 1.0 CB B:PRO38 4.2 45.8 1.0 HB2 B:PRO38 4.3 55.0 1.0 C4 B:0TX201 4.5 78.2 1.0 H51 B:0TX201 4.8 93.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Beta-Lactoglobulin Complexed with Chloroquine


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 Beta-Lactoglobulin Complexed with Chloroquine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:105.9 occ:1.00 CL C:0TX201 0.0 105.9 1.0 C7 C:0TX201 1.7 68.5 1.0 HG C:SER116 2.0 65.1 1.0 OG C:SER116 2.6 54.3 1.0 C8 C:0TX201 2.6 71.2 1.0 H C:ASN109 2.6 81.3 1.0 HA C:GLU108 2.6 84.9 1.0 O C:SER116 2.7 50.4 1.0 H81 C:0TX201 2.7 85.4 1.0 N C:ASN109 2.7 67.8 1.0 C6 C:0TX201 2.7 83.0 1.0 C C:GLU108 2.7 58.6 1.0 HB2 C:SER116 2.8 82.2 1.0 O C:MET107 2.8 62.2 1.0 H61 C:0TX201 2.8 99.6 1.0 O C:GLU108 3.1 57.9 1.0 CB C:SER116 3.1 68.5 1.0 CA C:GLU108 3.2 70.7 1.0 HB2 C:ASN109 3.2 75.2 1.0 HD21 C:ASN90 3.2 90.6 1.0 C C:SER116 3.4 68.4 1.0 HG2 C:MET107 3.6 68.5 1.0 C C:MET107 3.7 56.1 1.0 CA C:ASN109 3.7 67.7 1.0 CB C:ASN109 3.7 62.7 1.0 CA C:SER116 3.8 74.9 1.0 HB3 C:ASN109 3.8 75.2 1.0 N C:GLU108 3.9 65.5 1.0 ND2 C:ASN90 3.9 75.5 1.0 C9 C:0TX201 3.9 90.4 1.0 HB3 C:SER116 4.0 82.2 1.0 HA C:ASN109 4.0 81.2 1.0 C5 C:0TX201 4.0 96.6 1.0 HA C:SER116 4.1 89.8 1.0 H172 C:0TX201 4.1 90.4 1.0 HA C:LEU117 4.2 62.2 1.0 H171 C:0TX201 4.2 90.4 1.0 N C:LEU117 4.3 59.6 1.0 HD22 C:ASN90 4.3 90.6 1.0 CB C:GLU108 4.4 63.9 1.0 OD1 C:ASN90 4.5 79.2 1.0 C4 C:0TX201 4.5 100.5 1.0 HG22 C:VAL118 4.5 57.1 1.0 CG C:ASN90 4.5 77.8 1.0 HB2 C:GLU108 4.5 76.7 1.0 CG C:MET107 4.6 57.1 1.0 HB3 C:GLU108 4.6 76.7 1.0 C17 C:0TX201 4.6 75.4 1.0 HD21 C:LEU39 4.6 68.0 1.0 HG13 C:VAL118 4.6 53.1 1.0 H C:GLU108 4.7 78.7 1.0 HD11 C:LEU39 4.7 67.4 1.0 CA C:LEU117 4.7 51.9 1.0 H51 C:0TX201 4.7 116.0 1.0 H C:VAL118 4.8 65.5 1.0 H173 C:0TX201 4.9 90.4 1.0 H C:LEU117 5.0 71.6 1.0 C C:ASN109 5.0 73.9 1.0 N1 C:0TX201 5.0 96.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Beta-Lactoglobulin Complexed with Chloroquine


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 Beta-Lactoglobulin Complexed with Chloroquine within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:92.2 occ:1.00 CL D:0TX201 0.0 92.2 1.0 C7 D:0TX201 1.7 77.0 1.0 H D:GLU108 2.3 101.8 0.2 H D:GLU108 2.3 101.8 0.8 N D:ASN109 2.3 82.2 1.0 N D:GLU108 2.4 84.9 1.0 H D:ASN109 2.4 98.7 1.0 HA D:ASN109 2.6 98.0 1.0 C6 D:0TX201 2.6 86.6 1.0 C D:GLU108 2.6 84.7 1.0 C8 D:0TX201 2.7 71.4 1.0 H61 D:0TX201 2.7 103.9 1.0 H D:LYS91 2.8 91.8 1.0 H81 D:0TX201 2.8 85.7 1.0 C D:MET107 2.8 76.0 1.0 CA D:ASN109 2.9 81.7 1.0 CA D:GLU108 3.0 80.4 1.0 O D:LYS91 3.0 63.3 1.0 HB2 D:ASN109 3.3 94.0 1.0 HA D:MET107 3.3 88.0 1.0 HB2 D:LYS91 3.3 74.2 1.0 O D:GLU108 3.4 78.1 1.0 O D:MET107 3.4 64.9 1.0 HA D:GLU108 3.4 96.5 1.0 N D:LYS91 3.5 76.5 1.0 CA D:MET107 3.5 73.3 1.0 HB3 D:MET107 3.6 75.2 1.0 CB D:ASN109 3.7 78.3 1.0 HB3 D:LYS91 3.7 74.2 1.0 CB D:LYS91 3.8 61.9 1.0 C5 D:0TX201 3.9 82.5 1.0 C D:LYS91 3.9 68.3 1.0 HA D:ASN90 3.9 101.5 1.0 C9 D:0TX201 3.9 67.5 1.0 CA D:LYS91 3.9 69.5 1.0 CB D:MET107 4.1 62.7 1.0 HB3 D:ASN90 4.1 111.5 1.0 C D:ASN109 4.2 83.2 1.0 OG D:SER116 4.2 77.0 1.0 HB3 D:ASN109 4.3 94.0 1.0 CB D:GLU108 4.4 88.5 1.0 C4 D:0TX201 4.4 81.0 1.0 C D:ASN90 4.4 75.4 1.0 HG2 D:MET107 4.4 75.0 1.0 CA D:ASN90 4.5 84.6 1.0 H D:SER110 4.6 95.1 1.0 HB3 D:GLU108 4.6 106.2 1.0 HG2 D:GLU108 4.6 112.5 1.0 H51 D:0TX201 4.6 99.0 1.0 HG D:SER116 4.7 92.4 1.0 CG D:ASN109 4.7 73.2 1.0 HD12 D:LEU93 4.7 85.6 1.0 N D:SER110 4.8 79.3 1.0 CB D:ASN90 4.8 92.9 1.0 N D:MET107 4.8 74.3 1.0 HB2 D:MET107 4.8 75.2 1.0 CG D:MET107 4.8 62.5 1.0 HA D:LYS91 4.9 83.4 1.0 CG D:GLU108 4.9 93.8 1.0 HD11 D:LEU93 4.9 85.6 1.0 N1 D:0TX201 5.0 60.8 1.0

Q.Yao, J.Ma, Y.Xing, J.Zang. Crystal Structure of Beta-Lactoglobulin Complexed with Chloroquine To Be Published.