Chlorine in PDB 7er3: Crystal Structure of Beta-Lactoglobulin Complexed with Chloroquine
Protein crystallography data
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
|
Chlorine Binding Sites:
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 7er3
Go back to
Chlorine Binding Sites List in 7er3
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 7er3
Go back to
Chlorine Binding Sites List in 7er3
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 7er3
Go back to
Chlorine Binding Sites List in 7er3
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 7er3
Go back to
Chlorine Binding Sites List in 7er3
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
|
|
Reference:
Q.Yao,
J.Ma,
Y.Xing,
J.Zang.
Crystal Structure of Beta-Lactoglobulin Complexed with Chloroquine To Be Published.
Page generated: Mon Jul 29 20:34:58 2024
|
