Chlorine in PDB 4r68: Lactate Dehydrogenase in Complex with Inhibitor Compound 31
Enzymatic activity of Lactate Dehydrogenase in Complex with Inhibitor Compound 31
All present enzymatic activity of Lactate Dehydrogenase in Complex with Inhibitor Compound 31:
1.1.1.27;
Protein crystallography data
The structure of Lactate Dehydrogenase in Complex with Inhibitor Compound 31, PDB code: 4r68
was solved by
C.Eigenbrot,
M.Ultsch,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
57.12 /
2.11
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
77.642,
81.070,
102.476,
90.00,
98.75,
90.00
|
|
R / Rfree (%)
|
15.5 /
19.7
|
Chlorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Chlorine atom in the Lactate Dehydrogenase in Complex with Inhibitor Compound 31
(pdb code 4r68). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the
Lactate Dehydrogenase in Complex with Inhibitor Compound 31, PDB code: 4r68:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Chlorine binding site 1 out
of 12 in 4r68
Go back to
Chlorine Binding Sites List in 4r68
Chlorine binding site 1 out
of 12 in the Lactate Dehydrogenase in Complex with Inhibitor Compound 31
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Lactate Dehydrogenase in Complex with Inhibitor Compound 31 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl803
b:24.2
occ:1.00
|
CL23
|
A:W31803
|
0.0
|
24.2
|
1.0
|
|
C22
|
A:W31803
|
1.7
|
20.4
|
1.0
|
|
C21
|
A:W31803
|
2.7
|
19.4
|
1.0
|
|
C5
|
A:W31803
|
2.7
|
17.9
|
1.0
|
|
S4
|
A:W31803
|
3.2
|
18.3
|
1.0
|
|
NH2
|
A:ARG168
|
3.2
|
20.8
|
1.0
|
|
OD1
|
A:ASP165
|
3.4
|
18.4
|
1.0
|
|
CG
|
A:ASP165
|
3.4
|
19.4
|
1.0
|
|
CA
|
A:ASP165
|
3.6
|
18.3
|
1.0
|
|
N
|
A:ASP165
|
3.8
|
14.7
|
1.0
|
|
OD2
|
A:ASP165
|
3.8
|
15.9
|
1.0
|
|
CB
|
A:ASP165
|
3.9
|
16.5
|
1.0
|
|
CG1
|
A:VAL233
|
4.0
|
18.7
|
1.0
|
|
C20
|
A:W31803
|
4.0
|
20.9
|
1.0
|
|
C6
|
A:W31803
|
4.0
|
15.1
|
1.0
|
|
CE1
|
A:HIS192
|
4.1
|
21.5
|
1.0
|
|
CD
|
A:ARG168
|
4.3
|
22.1
|
1.0
|
|
CZ
|
A:ARG168
|
4.3
|
20.1
|
1.0
|
|
O
|
A:HOH912
|
4.4
|
21.9
|
1.0
|
|
CG
|
A:LEU164
|
4.4
|
15.4
|
1.0
|
|
C
|
A:LEU164
|
4.4
|
17.0
|
1.0
|
|
O
|
A:VAL233
|
4.5
|
21.6
|
1.0
|
|
C7
|
A:W31803
|
4.5
|
20.8
|
1.0
|
|
ND1
|
A:HIS192
|
4.6
|
19.1
|
1.0
|
|
CD2
|
A:LEU164
|
4.6
|
14.2
|
1.0
|
|
O
|
A:LEU164
|
4.7
|
17.7
|
1.0
|
|
NE
|
A:ARG168
|
4.7
|
20.2
|
1.0
|
|
CB
|
A:LEU164
|
4.8
|
13.2
|
1.0
|
|
C3
|
A:W31803
|
4.8
|
17.3
|
1.0
|
|
CB
|
A:ALA237
|
4.9
|
21.4
|
1.0
|
|
O1
|
A:W31803
|
4.9
|
18.5
|
1.0
|
|
Chlorine binding site 2 out
of 12 in 4r68
Go back to
Chlorine Binding Sites List in 4r68
Chlorine binding site 2 out
of 12 in the Lactate Dehydrogenase in Complex with Inhibitor Compound 31
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Lactate Dehydrogenase in Complex with Inhibitor Compound 31 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl803
b:22.4
occ:1.00
|
CL31
|
A:W31803
|
0.0
|
22.4
|
1.0
|
|
C30
|
A:W31803
|
1.7
|
24.2
|
1.0
|
|
C32
|
A:W31803
|
2.7
|
25.3
|
1.0
|
|
C29
|
A:W31803
|
2.8
|
18.8
|
1.0
|
|
O
|
A:HOH1036
|
3.1
|
27.4
|
1.0
|
|
C26
|
A:W31803
|
3.1
|
17.4
|
1.0
|
|
C27
|
A:W31803
|
3.2
|
18.8
|
1.0
|
|
C28
|
A:W31803
|
3.5
|
18.2
|
1.0
|
|
C6N
|
A:NAI801
|
3.7
|
19.5
|
1.0
|
|
O2D
|
A:NAI801
|
3.9
|
15.7
|
1.0
|
|
O
|
A:HOH1000
|
3.9
|
33.1
|
1.0
|
|
C2D
|
A:NAI801
|
3.9
|
21.9
|
1.0
|
|
C33
|
A:W31803
|
4.0
|
22.9
|
1.0
|
|
CD1
|
A:ILE241
|
4.0
|
22.7
|
1.0
|
|
C35
|
A:W31803
|
4.0
|
20.8
|
1.0
|
|
O
|
A:HOH1087
|
4.1
|
28.5
|
1.0
|
|
OG1
|
A:THR247
|
4.2
|
31.0
|
1.0
|
|
C5N
|
A:NAI801
|
4.3
|
20.4
|
1.0
|
|
C24
|
A:W31803
|
4.5
|
20.4
|
1.0
|
|
C34
|
A:W31803
|
4.5
|
22.5
|
1.0
|
|
N1N
|
A:NAI801
|
4.6
|
18.3
|
1.0
|
|
O
|
A:HOH1007
|
4.7
|
37.8
|
1.0
|
|
C2
|
A:W31803
|
4.7
|
21.2
|
1.0
|
|
O2N
|
A:NAI801
|
4.7
|
19.9
|
1.0
|
|
C1D
|
A:NAI801
|
4.8
|
15.7
|
1.0
|
|
CG1
|
A:ILE241
|
4.8
|
20.7
|
1.0
|
|
N
|
A:THR247
|
4.9
|
23.5
|
1.0
|
|
O5D
|
A:NAI801
|
4.9
|
17.9
|
1.0
|
|
C3D
|
A:NAI801
|
5.0
|
18.8
|
1.0
|
|
Chlorine binding site 3 out
of 12 in 4r68
Go back to
Chlorine Binding Sites List in 4r68
Chlorine binding site 3 out
of 12 in the Lactate Dehydrogenase in Complex with Inhibitor Compound 31
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Lactate Dehydrogenase in Complex with Inhibitor Compound 31 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl803
b:24.2
occ:1.00
|
CL36
|
A:W31803
|
0.0
|
24.2
|
1.0
|
|
C35
|
A:W31803
|
1.7
|
20.8
|
1.0
|
|
C34
|
A:W31803
|
2.7
|
22.5
|
1.0
|
|
C29
|
A:W31803
|
2.7
|
18.8
|
1.0
|
|
C27
|
A:W31803
|
3.1
|
18.8
|
1.0
|
|
CE1
|
A:TYR238
|
3.5
|
20.6
|
1.0
|
|
CD1
|
A:TYR238
|
3.6
|
22.4
|
1.0
|
|
C14
|
A:W31803
|
3.9
|
20.9
|
1.0
|
|
C33
|
A:W31803
|
4.0
|
22.9
|
1.0
|
|
C8
|
A:W31803
|
4.0
|
23.8
|
1.0
|
|
C28
|
A:W31803
|
4.0
|
18.2
|
1.0
|
|
C30
|
A:W31803
|
4.0
|
24.2
|
1.0
|
|
O10
|
A:W31803
|
4.1
|
21.6
|
1.0
|
|
CG1
|
A:ILE241
|
4.2
|
20.7
|
1.0
|
|
C26
|
A:W31803
|
4.2
|
17.4
|
1.0
|
|
CZ
|
A:TYR238
|
4.3
|
25.5
|
1.0
|
|
O
|
A:HOH1010
|
4.5
|
28.9
|
1.0
|
|
C32
|
A:W31803
|
4.5
|
25.3
|
1.0
|
|
CG
|
A:TYR238
|
4.5
|
20.2
|
1.0
|
|
C9
|
A:W31803
|
4.6
|
21.3
|
1.0
|
|
O
|
A:HOH1027
|
4.6
|
45.0
|
1.0
|
|
NH1
|
A:ARG105
|
4.6
|
33.8
|
1.0
|
|
C11
|
A:W31803
|
4.6
|
29.0
|
1.0
|
|
C6
|
A:W31803
|
4.7
|
15.1
|
1.0
|
|
C15
|
A:W31803
|
4.7
|
25.6
|
1.0
|
|
C2
|
A:W31803
|
4.7
|
21.2
|
1.0
|
|
C13
|
A:W31803
|
4.7
|
23.0
|
1.0
|
|
N
|
A:TYR238
|
4.8
|
22.2
|
1.0
|
|
C7
|
A:W31803
|
4.8
|
20.8
|
1.0
|
|
CA
|
A:TYR238
|
4.8
|
20.7
|
1.0
|
|
C
|
A:ALA237
|
4.8
|
21.6
|
1.0
|
|
CB
|
A:ALA237
|
4.8
|
21.4
|
1.0
|
|
O
|
A:ALA237
|
4.8
|
18.1
|
1.0
|
|
OH
|
A:TYR238
|
4.9
|
26.9
|
1.0
|
|
C24
|
A:W31803
|
4.9
|
20.4
|
1.0
|
|
Chlorine binding site 4 out
of 12 in 4r68
Go back to
Chlorine Binding Sites List in 4r68
Chlorine binding site 4 out
of 12 in the Lactate Dehydrogenase in Complex with Inhibitor Compound 31
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Lactate Dehydrogenase in Complex with Inhibitor Compound 31 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl803
b:22.2
occ:1.00
|
CL23
|
B:W31803
|
0.0
|
22.2
|
1.0
|
|
C22
|
B:W31803
|
1.7
|
19.2
|
1.0
|
|
C21
|
B:W31803
|
2.7
|
19.1
|
1.0
|
|
C5
|
B:W31803
|
2.7
|
13.3
|
1.0
|
|
S4
|
B:W31803
|
3.2
|
16.7
|
1.0
|
|
NH2
|
B:ARG168
|
3.3
|
14.4
|
1.0
|
|
CG
|
B:ASP165
|
3.5
|
19.3
|
1.0
|
|
CA
|
B:ASP165
|
3.6
|
17.9
|
1.0
|
|
OD2
|
B:ASP165
|
3.6
|
17.5
|
1.0
|
|
OD1
|
B:ASP165
|
3.7
|
19.7
|
1.0
|
|
N
|
B:ASP165
|
3.8
|
13.4
|
1.0
|
|
CB
|
B:ASP165
|
3.9
|
12.6
|
1.0
|
|
CG1
|
B:VAL233
|
3.9
|
16.4
|
1.0
|
|
C20
|
B:W31803
|
4.0
|
20.9
|
1.0
|
|
C6
|
B:W31803
|
4.0
|
19.0
|
1.0
|
|
CE1
|
B:HIS192
|
4.1
|
14.5
|
1.0
|
|
CD
|
B:ARG168
|
4.1
|
18.6
|
1.0
|
|
O
|
B:HOH956
|
4.3
|
19.4
|
1.0
|
|
C
|
B:LEU164
|
4.3
|
16.9
|
1.0
|
|
CG
|
B:LEU164
|
4.4
|
15.3
|
1.0
|
|
CZ
|
B:ARG168
|
4.5
|
18.3
|
1.0
|
|
O
|
B:VAL233
|
4.5
|
20.1
|
1.0
|
|
C7
|
B:W31803
|
4.5
|
21.6
|
1.0
|
|
ND1
|
B:HIS192
|
4.6
|
11.2
|
1.0
|
|
CD2
|
B:LEU164
|
4.6
|
16.7
|
1.0
|
|
O
|
B:LEU164
|
4.7
|
19.2
|
1.0
|
|
NE
|
B:ARG168
|
4.7
|
14.5
|
1.0
|
|
CB
|
B:LEU164
|
4.8
|
14.5
|
1.0
|
|
C3
|
B:W31803
|
4.9
|
13.7
|
1.0
|
|
CB
|
B:ALA237
|
4.9
|
18.0
|
1.0
|
|
C
|
B:ASP165
|
4.9
|
16.4
|
1.0
|
|
Chlorine binding site 5 out
of 12 in 4r68
Go back to
Chlorine Binding Sites List in 4r68
Chlorine binding site 5 out
of 12 in the Lactate Dehydrogenase in Complex with Inhibitor Compound 31
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Lactate Dehydrogenase in Complex with Inhibitor Compound 31 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl803
b:23.7
occ:1.00
|
CL31
|
B:W31803
|
0.0
|
23.7
|
1.0
|
|
C30
|
B:W31803
|
1.7
|
21.3
|
1.0
|
|
C32
|
B:W31803
|
2.7
|
21.5
|
1.0
|
|
C29
|
B:W31803
|
2.7
|
18.7
|
1.0
|
|
C27
|
B:W31803
|
3.0
|
18.4
|
1.0
|
|
CE1
|
B:TYR238
|
3.7
|
19.6
|
1.0
|
|
CD1
|
B:TYR238
|
3.8
|
19.7
|
1.0
|
|
C33
|
B:W31803
|
4.0
|
19.3
|
1.0
|
|
C35
|
B:W31803
|
4.0
|
18.4
|
1.0
|
|
C28
|
B:W31803
|
4.0
|
18.2
|
1.0
|
|
C18
|
B:W31803
|
4.0
|
27.0
|
1.0
|
|
O10
|
B:W31803
|
4.0
|
24.9
|
1.0
|
|
C26
|
B:W31803
|
4.1
|
16.1
|
1.0
|
|
C8
|
B:W31803
|
4.2
|
22.6
|
1.0
|
|
NH2
|
B:ARG105
|
4.2
|
28.5
|
1.0
|
|
CG1
|
B:ILE241
|
4.2
|
24.1
|
1.0
|
|
O
|
B:HOH1083
|
4.3
|
32.9
|
1.0
|
|
CZ
|
B:TYR238
|
4.4
|
17.3
|
1.0
|
|
O
|
B:HOH1050
|
4.4
|
34.9
|
1.0
|
|
C34
|
B:W31803
|
4.5
|
15.4
|
1.0
|
|
C11
|
B:W31803
|
4.5
|
29.2
|
1.0
|
|
C9
|
B:W31803
|
4.6
|
23.4
|
1.0
|
|
CG
|
B:TYR238
|
4.6
|
25.0
|
1.0
|
|
C2
|
B:W31803
|
4.6
|
15.8
|
1.0
|
|
C6
|
B:W31803
|
4.7
|
19.0
|
1.0
|
|
C13
|
B:W31803
|
4.7
|
24.3
|
1.0
|
|
C24
|
B:W31803
|
4.8
|
20.1
|
1.0
|
|
CB
|
B:ALA237
|
4.8
|
18.0
|
1.0
|
|
N
|
B:TYR238
|
4.8
|
19.9
|
1.0
|
|
OH
|
B:TYR238
|
4.8
|
19.4
|
1.0
|
|
C17
|
B:W31803
|
4.8
|
22.1
|
1.0
|
|
C7
|
B:W31803
|
4.9
|
21.6
|
1.0
|
|
O
|
B:ALA237
|
4.9
|
16.7
|
1.0
|
|
C
|
B:ALA237
|
4.9
|
21.3
|
1.0
|
|
CA
|
B:TYR238
|
4.9
|
20.8
|
1.0
|
|
C3
|
B:W31803
|
5.0
|
13.7
|
1.0
|
|
Chlorine binding site 6 out
of 12 in 4r68
Go back to
Chlorine Binding Sites List in 4r68
Chlorine binding site 6 out
of 12 in the Lactate Dehydrogenase in Complex with Inhibitor Compound 31
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Lactate Dehydrogenase in Complex with Inhibitor Compound 31 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl803
b:19.8
occ:1.00
|
CL36
|
B:W31803
|
0.0
|
19.8
|
1.0
|
|
C35
|
B:W31803
|
1.7
|
18.4
|
1.0
|
|
C34
|
B:W31803
|
2.7
|
15.4
|
1.0
|
|
C29
|
B:W31803
|
2.7
|
18.7
|
1.0
|
|
C27
|
B:W31803
|
3.2
|
18.4
|
1.0
|
|
C26
|
B:W31803
|
3.2
|
16.1
|
1.0
|
|
O
|
B:HOH904
|
3.4
|
22.6
|
1.0
|
|
C28
|
B:W31803
|
3.5
|
18.2
|
1.0
|
|
O
|
B:HOH927
|
3.6
|
22.5
|
1.0
|
|
C6N
|
B:NAI801
|
3.7
|
15.1
|
1.0
|
|
O2D
|
B:NAI801
|
3.7
|
21.2
|
1.0
|
|
C2D
|
B:NAI801
|
3.9
|
19.5
|
1.0
|
|
CD1
|
B:ILE241
|
3.9
|
21.8
|
1.0
|
|
C33
|
B:W31803
|
4.0
|
19.3
|
1.0
|
|
C30
|
B:W31803
|
4.0
|
21.3
|
1.0
|
|
C5N
|
B:NAI801
|
4.2
|
15.8
|
1.0
|
|
O
|
B:HOH932
|
4.4
|
23.3
|
1.0
|
|
O
|
B:HOH953
|
4.4
|
20.8
|
1.0
|
|
C32
|
B:W31803
|
4.5
|
21.5
|
1.0
|
|
O
|
B:HOH912
|
4.5
|
20.8
|
1.0
|
|
N1N
|
B:NAI801
|
4.5
|
19.5
|
1.0
|
|
C24
|
B:W31803
|
4.5
|
20.1
|
1.0
|
|
O2N
|
B:NAI801
|
4.6
|
15.5
|
1.0
|
|
C2
|
B:W31803
|
4.7
|
15.8
|
1.0
|
|
C1D
|
B:NAI801
|
4.8
|
17.9
|
1.0
|
|
O5D
|
B:NAI801
|
4.8
|
18.6
|
1.0
|
|
CG1
|
B:ILE241
|
4.9
|
24.1
|
1.0
|
|
OG1
|
B:THR247
|
4.9
|
26.8
|
1.0
|
|
N
|
B:THR247
|
4.9
|
23.2
|
1.0
|
|
C3D
|
B:NAI801
|
4.9
|
20.1
|
1.0
|
|
Chlorine binding site 7 out
of 12 in 4r68
Go back to
Chlorine Binding Sites List in 4r68
Chlorine binding site 7 out
of 12 in the Lactate Dehydrogenase in Complex with Inhibitor Compound 31
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Lactate Dehydrogenase in Complex with Inhibitor Compound 31 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl803
b:24.8
occ:1.00
|
CL23
|
C:W31803
|
0.0
|
24.8
|
1.0
|
|
C22
|
C:W31803
|
1.7
|
21.0
|
1.0
|
|
C21
|
C:W31803
|
2.7
|
20.2
|
1.0
|
|
C5
|
C:W31803
|
2.7
|
24.8
|
1.0
|
|
S4
|
C:W31803
|
3.1
|
21.3
|
1.0
|
|
NH2
|
C:ARG168
|
3.4
|
24.1
|
1.0
|
|
CG
|
C:ASP165
|
3.6
|
18.6
|
1.0
|
|
OD1
|
C:ASP165
|
3.6
|
20.6
|
1.0
|
|
CA
|
C:ASP165
|
3.6
|
18.2
|
1.0
|
|
N
|
C:ASP165
|
3.8
|
19.6
|
1.0
|
|
OD2
|
C:ASP165
|
3.9
|
19.5
|
1.0
|
|
CE1
|
C:HIS192
|
4.0
|
22.9
|
1.0
|
|
C20
|
C:W31803
|
4.0
|
23.6
|
1.0
|
|
CB
|
C:ASP165
|
4.0
|
19.5
|
1.0
|
|
C6
|
C:W31803
|
4.0
|
20.3
|
1.0
|
|
O
|
C:HOH999
|
4.1
|
19.9
|
1.0
|
|
CG1
|
C:VAL233
|
4.2
|
18.5
|
1.0
|
|
CD
|
C:ARG168
|
4.2
|
21.6
|
1.0
|
|
CG
|
C:LEU164
|
4.3
|
16.2
|
1.0
|
|
C
|
C:LEU164
|
4.3
|
17.9
|
1.0
|
|
CZ
|
C:ARG168
|
4.4
|
21.3
|
1.0
|
|
C7
|
C:W31803
|
4.5
|
22.0
|
1.0
|
|
O
|
C:VAL233
|
4.5
|
20.1
|
1.0
|
|
ND1
|
C:HIS192
|
4.5
|
17.7
|
1.0
|
|
O
|
C:LEU164
|
4.6
|
18.1
|
1.0
|
|
CB
|
C:LEU164
|
4.7
|
15.0
|
1.0
|
|
CD2
|
C:LEU164
|
4.7
|
17.5
|
1.0
|
|
NE
|
C:ARG168
|
4.7
|
19.7
|
1.0
|
|
C3
|
C:W31803
|
4.8
|
21.5
|
1.0
|
|
NE2
|
C:HIS192
|
4.9
|
20.1
|
1.0
|
|
C
|
C:ASP165
|
4.9
|
18.4
|
1.0
|
|
Chlorine binding site 8 out
of 12 in 4r68
Go back to
Chlorine Binding Sites List in 4r68
Chlorine binding site 8 out
of 12 in the Lactate Dehydrogenase in Complex with Inhibitor Compound 31
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Lactate Dehydrogenase in Complex with Inhibitor Compound 31 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl803
b:26.3
occ:1.00
|
CL31
|
C:W31803
|
0.0
|
26.3
|
1.0
|
|
C30
|
C:W31803
|
1.7
|
22.2
|
1.0
|
|
C32
|
C:W31803
|
2.7
|
22.5
|
1.0
|
|
C29
|
C:W31803
|
2.8
|
20.6
|
1.0
|
|
O
|
C:HOH979
|
3.1
|
34.2
|
1.0
|
|
C26
|
C:W31803
|
3.2
|
21.2
|
1.0
|
|
C27
|
C:W31803
|
3.2
|
21.4
|
1.0
|
|
O
|
C:HOH987
|
3.4
|
32.0
|
1.0
|
|
C28
|
C:W31803
|
3.5
|
21.6
|
1.0
|
|
O2D
|
C:NAI801
|
3.6
|
26.0
|
1.0
|
|
C6N
|
C:NAI801
|
3.7
|
24.0
|
1.0
|
|
C2D
|
C:NAI801
|
3.7
|
21.9
|
1.0
|
|
C33
|
C:W31803
|
4.0
|
23.8
|
1.0
|
|
C35
|
C:W31803
|
4.0
|
26.2
|
1.0
|
|
O
|
C:HOH1063
|
4.1
|
30.0
|
1.0
|
|
CD1
|
C:ILE241
|
4.2
|
21.5
|
1.0
|
|
CG2
|
C:THR247
|
4.3
|
26.9
|
1.0
|
|
C5N
|
C:NAI801
|
4.3
|
19.3
|
1.0
|
|
C24
|
C:W31803
|
4.5
|
22.4
|
1.0
|
|
N1N
|
C:NAI801
|
4.5
|
21.5
|
1.0
|
|
C34
|
C:W31803
|
4.5
|
28.8
|
1.0
|
|
O2N
|
C:NAI801
|
4.5
|
21.4
|
1.0
|
|
C1D
|
C:NAI801
|
4.7
|
23.1
|
1.0
|
|
C2
|
C:W31803
|
4.7
|
22.4
|
1.0
|
|
O
|
C:HOH1077
|
4.7
|
34.7
|
1.0
|
|
O5D
|
C:NAI801
|
4.8
|
22.9
|
1.0
|
|
C3D
|
C:NAI801
|
4.9
|
24.1
|
1.0
|
|
Chlorine binding site 9 out
of 12 in 4r68
Go back to
Chlorine Binding Sites List in 4r68
Chlorine binding site 9 out
of 12 in the Lactate Dehydrogenase in Complex with Inhibitor Compound 31
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 9 of Lactate Dehydrogenase in Complex with Inhibitor Compound 31 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl803
b:31.1
occ:1.00
|
CL36
|
C:W31803
|
0.0
|
31.1
|
1.0
|
|
C35
|
C:W31803
|
1.7
|
26.2
|
1.0
|
|
C34
|
C:W31803
|
2.7
|
28.8
|
1.0
|
|
C29
|
C:W31803
|
2.7
|
20.6
|
1.0
|
|
C27
|
C:W31803
|
3.0
|
21.4
|
1.0
|
|
CE2
|
C:TYR238
|
3.6
|
30.0
|
1.0
|
|
CD2
|
C:TYR238
|
3.8
|
30.9
|
1.0
|
|
C18
|
C:W31803
|
3.8
|
23.2
|
1.0
|
|
C28
|
C:W31803
|
3.9
|
21.6
|
1.0
|
|
C33
|
C:W31803
|
4.0
|
23.8
|
1.0
|
|
C30
|
C:W31803
|
4.0
|
22.2
|
1.0
|
|
C26
|
C:W31803
|
4.2
|
21.2
|
1.0
|
|
O10
|
C:W31803
|
4.2
|
27.0
|
1.0
|
|
C8
|
C:W31803
|
4.2
|
23.7
|
1.0
|
|
CG1
|
C:ILE241
|
4.3
|
21.7
|
1.0
|
|
CZ
|
C:TYR238
|
4.3
|
28.1
|
1.0
|
|
C32
|
C:W31803
|
4.5
|
22.5
|
1.0
|
|
O
|
C:HOH1072
|
4.5
|
35.3
|
1.0
|
|
C11
|
C:W31803
|
4.5
|
29.4
|
1.0
|
|
CG
|
C:TYR238
|
4.5
|
25.1
|
1.0
|
|
CB
|
C:ALA237
|
4.6
|
23.1
|
1.0
|
|
C2
|
C:W31803
|
4.6
|
22.4
|
1.0
|
|
C13
|
C:W31803
|
4.6
|
28.5
|
1.0
|
|
C17
|
C:W31803
|
4.6
|
25.3
|
1.0
|
|
O
|
C:ALA237
|
4.7
|
24.0
|
1.0
|
|
C
|
C:ALA237
|
4.7
|
29.0
|
1.0
|
|
C9
|
C:W31803
|
4.7
|
24.4
|
1.0
|
|
C6
|
C:W31803
|
4.7
|
20.3
|
1.0
|
|
N
|
C:TYR238
|
4.8
|
27.1
|
1.0
|
|
CA
|
C:TYR238
|
4.8
|
22.4
|
1.0
|
|
C24
|
C:W31803
|
4.8
|
22.4
|
1.0
|
|
OH
|
C:TYR238
|
4.9
|
29.0
|
1.0
|
|
C7
|
C:W31803
|
4.9
|
22.0
|
1.0
|
|
Chlorine binding site 10 out
of 12 in 4r68
Go back to
Chlorine Binding Sites List in 4r68
Chlorine binding site 10 out
of 12 in the Lactate Dehydrogenase in Complex with Inhibitor Compound 31
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 10 of Lactate Dehydrogenase in Complex with Inhibitor Compound 31 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl802
b:19.0
occ:1.00
|
CL23
|
D:W31802
|
0.0
|
19.0
|
1.0
|
|
C22
|
D:W31802
|
1.7
|
15.2
|
1.0
|
|
C21
|
D:W31802
|
2.7
|
16.1
|
1.0
|
|
C5
|
D:W31802
|
2.7
|
17.2
|
1.0
|
|
S4
|
D:W31802
|
3.2
|
17.2
|
1.0
|
|
NH2
|
D:ARG168
|
3.2
|
16.6
|
1.0
|
|
CG
|
D:ASP165
|
3.5
|
16.5
|
1.0
|
|
OD1
|
D:ASP165
|
3.5
|
15.8
|
1.0
|
|
CA
|
D:ASP165
|
3.7
|
15.8
|
1.0
|
|
OD2
|
D:ASP165
|
3.7
|
16.2
|
1.0
|
|
CG1
|
D:VAL233
|
3.9
|
13.9
|
1.0
|
|
N
|
D:ASP165
|
3.9
|
16.9
|
1.0
|
|
CB
|
D:ASP165
|
4.0
|
13.4
|
1.0
|
|
CE1
|
D:HIS192
|
4.0
|
18.7
|
1.0
|
|
C20
|
D:W31802
|
4.0
|
19.9
|
1.0
|
|
C6
|
D:W31802
|
4.0
|
16.7
|
1.0
|
|
O
|
D:HOH921
|
4.2
|
21.4
|
1.0
|
|
CD
|
D:ARG168
|
4.2
|
15.2
|
1.0
|
|
CZ
|
D:ARG168
|
4.3
|
20.5
|
1.0
|
|
C
|
D:LEU164
|
4.4
|
18.6
|
1.0
|
|
CG
|
D:LEU164
|
4.4
|
18.3
|
1.0
|
|
O
|
D:VAL233
|
4.5
|
20.6
|
1.0
|
|
C7
|
D:W31802
|
4.5
|
18.7
|
1.0
|
|
ND1
|
D:HIS192
|
4.6
|
13.9
|
1.0
|
|
O
|
D:LEU164
|
4.6
|
17.2
|
1.0
|
|
NE
|
D:ARG168
|
4.7
|
15.1
|
1.0
|
|
CB
|
D:LEU164
|
4.7
|
18.1
|
1.0
|
|
CD2
|
D:LEU164
|
4.8
|
13.8
|
1.0
|
|
C3
|
D:W31802
|
4.8
|
15.9
|
1.0
|
|
NE2
|
D:HIS192
|
4.9
|
15.7
|
1.0
|
|
CB
|
D:ALA237
|
5.0
|
16.1
|
1.0
|
|
CA
|
D:GLY193
|
5.0
|
18.0
|
1.0
|
|
Reference:
S.Labadie,
P.S.Dragovich,
J.Chen,
B.P.Fauber,
J.Boggs,
L.B.Corson,
C.Z.Ding,
C.Eigenbrot,
H.Ge,
Q.Ho,
K.W.Lai,
S.Ma,
S.Malek,
D.Peterson,
H.E.Purkey,
K.Robarge,
L.Salphati,
S.Sideris,
M.Ultsch,
E.Vanderporten,
B.Wei,
Q.Xu,
I.Yen,
Q.Yue,
H.Zhang,
X.Zhang,
A.Zhou.
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ISSN: ISSN 0960-894X
PubMed: 25466195
DOI: 10.1016/J.BMCL.2014.11.008
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