Fluorine in PDB 7m2n: Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
Enzymatic activity of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
All present enzymatic activity of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15:
1.1.1.27;
Protein crystallography data
The structure of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15, PDB code: 7m2n
was solved by
R.Gumpena,
J.Ding,
D.A.Powell,
W.T.Lowther,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
48.89 /
2.50
|
|
Space group
|
I 1 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
83.93,
131.05,
215.518,
90,
99.3,
90
|
|
R / Rfree (%)
|
20.9 /
25.8
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
(pdb code 7m2n). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the
Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15, PDB code: 7m2n:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 10 in 7m2n
Go back to
Fluorine Binding Sites List in 7m2n
Fluorine binding site 1 out
of 10 in the Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F420
b:55.5
occ:0.50
|
F31
|
A:YOJ420
|
0.0
|
55.5
|
0.5
|
|
F31
|
A:YOJ420
|
0.3
|
44.9
|
0.5
|
|
C30
|
A:YOJ420
|
1.4
|
51.9
|
0.5
|
|
C30
|
A:YOJ420
|
1.6
|
42.6
|
0.5
|
|
C32
|
A:YOJ420
|
2.4
|
54.6
|
0.5
|
|
C29
|
A:YOJ420
|
2.4
|
48.8
|
0.5
|
|
C32
|
A:YOJ420
|
2.5
|
45.6
|
0.5
|
|
C29
|
A:YOJ420
|
2.6
|
39.8
|
0.5
|
|
C34
|
A:YOJ420
|
2.7
|
52.2
|
0.5
|
|
C33
|
A:YOJ420
|
2.8
|
59.2
|
0.5
|
|
C34
|
A:YOJ420
|
2.8
|
59.5
|
0.5
|
|
C33
|
A:YOJ420
|
2.8
|
50.2
|
0.5
|
|
CD2
|
A:LEU108
|
3.5
|
64.6
|
1.0
|
|
C48
|
A:YOJ420
|
3.7
|
51.5
|
0.5
|
|
C28
|
A:YOJ420
|
3.7
|
46.5
|
0.5
|
|
C48
|
A:YOJ420
|
3.8
|
42.4
|
0.5
|
|
C35
|
A:YOJ420
|
3.8
|
55.9
|
0.5
|
|
O
|
A:ARG105
|
3.9
|
70.5
|
1.0
|
|
C28
|
A:YOJ420
|
3.9
|
38.1
|
0.5
|
|
CG
|
A:LEU108
|
3.9
|
63.9
|
1.0
|
|
C35
|
A:YOJ420
|
4.0
|
62.7
|
0.5
|
|
C47
|
A:YOJ420
|
4.0
|
62.8
|
0.5
|
|
CB
|
A:LEU108
|
4.0
|
56.8
|
1.0
|
|
C47
|
A:YOJ420
|
4.0
|
54.7
|
0.5
|
|
CG
|
A:ARG105
|
4.2
|
91.8
|
1.0
|
|
C27
|
A:YOJ420
|
4.2
|
46.5
|
0.5
|
|
CG2
|
A:VAL109
|
4.2
|
48.5
|
1.0
|
|
CB
|
A:ARG105
|
4.3
|
92.3
|
1.0
|
|
C27
|
A:YOJ420
|
4.3
|
38.0
|
0.5
|
|
CD
|
A:PRO138
|
4.4
|
31.6
|
1.0
|
|
CA
|
A:ARG105
|
4.5
|
83.6
|
1.0
|
|
C
|
A:ARG105
|
4.6
|
74.7
|
1.0
|
|
N
|
A:VAL109
|
4.7
|
45.7
|
1.0
|
|
C36
|
A:YOJ420
|
4.8
|
58.6
|
0.5
|
|
CD
|
A:ARG105
|
4.9
|
90.6
|
1.0
|
|
C46
|
A:YOJ420
|
4.9
|
64.0
|
0.5
|
|
C46
|
A:YOJ420
|
4.9
|
58.6
|
0.5
|
|
C36
|
A:YOJ420
|
4.9
|
64.3
|
0.5
|
|
Fluorine binding site 2 out
of 10 in 7m2n
Go back to
Fluorine Binding Sites List in 7m2n
Fluorine binding site 2 out
of 10 in the Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F420
b:44.9
occ:0.50
|
F31
|
A:YOJ420
|
0.0
|
44.9
|
0.5
|
|
F31
|
A:YOJ420
|
0.3
|
55.5
|
0.5
|
|
C30
|
A:YOJ420
|
1.2
|
51.9
|
0.5
|
|
C30
|
A:YOJ420
|
1.4
|
42.6
|
0.5
|
|
C29
|
A:YOJ420
|
2.2
|
48.8
|
0.5
|
|
C32
|
A:YOJ420
|
2.3
|
54.6
|
0.5
|
|
C32
|
A:YOJ420
|
2.4
|
45.6
|
0.5
|
|
C29
|
A:YOJ420
|
2.4
|
39.8
|
0.5
|
|
C34
|
A:YOJ420
|
2.7
|
52.2
|
0.5
|
|
C33
|
A:YOJ420
|
2.8
|
50.2
|
0.5
|
|
C33
|
A:YOJ420
|
2.9
|
59.2
|
0.5
|
|
C34
|
A:YOJ420
|
2.9
|
59.5
|
0.5
|
|
C28
|
A:YOJ420
|
3.4
|
46.5
|
0.5
|
|
CD2
|
A:LEU108
|
3.5
|
64.6
|
1.0
|
|
C48
|
A:YOJ420
|
3.5
|
51.5
|
0.5
|
|
C48
|
A:YOJ420
|
3.7
|
42.4
|
0.5
|
|
C28
|
A:YOJ420
|
3.7
|
38.1
|
0.5
|
|
CG
|
A:LEU108
|
3.9
|
63.9
|
1.0
|
|
C35
|
A:YOJ420
|
3.9
|
55.9
|
0.5
|
|
C27
|
A:YOJ420
|
4.0
|
46.5
|
0.5
|
|
CB
|
A:LEU108
|
4.1
|
56.8
|
1.0
|
|
O
|
A:ARG105
|
4.1
|
70.5
|
1.0
|
|
C47
|
A:YOJ420
|
4.1
|
54.7
|
0.5
|
|
C47
|
A:YOJ420
|
4.1
|
62.8
|
0.5
|
|
C35
|
A:YOJ420
|
4.1
|
62.7
|
0.5
|
|
C27
|
A:YOJ420
|
4.2
|
38.0
|
0.5
|
|
CD
|
A:PRO138
|
4.2
|
31.6
|
1.0
|
|
CG2
|
A:VAL109
|
4.2
|
48.5
|
1.0
|
|
CG
|
A:ARG105
|
4.4
|
91.8
|
1.0
|
|
CB
|
A:ARG105
|
4.6
|
92.3
|
1.0
|
|
CA
|
A:ARG105
|
4.8
|
83.6
|
1.0
|
|
N
|
A:VAL109
|
4.8
|
45.7
|
1.0
|
|
CG
|
A:PRO138
|
4.8
|
32.3
|
1.0
|
|
C
|
A:ARG105
|
4.9
|
74.7
|
1.0
|
|
C36
|
A:YOJ420
|
4.9
|
58.6
|
0.5
|
|
N
|
A:PRO138
|
4.9
|
31.9
|
1.0
|
|
C46
|
A:YOJ420
|
5.0
|
58.6
|
0.5
|
|
Fluorine binding site 3 out
of 10 in 7m2n
Go back to
Fluorine Binding Sites List in 7m2n
Fluorine binding site 3 out
of 10 in the Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F420
b:32.2
occ:0.50
|
F51
|
A:YOJ420
|
0.0
|
32.2
|
0.5
|
|
F51
|
A:YOJ420
|
0.3
|
23.0
|
0.5
|
|
C50
|
A:YOJ420
|
1.3
|
32.1
|
0.5
|
|
C50
|
A:YOJ420
|
1.5
|
23.4
|
0.5
|
|
C05
|
A:YOJ420
|
2.3
|
33.1
|
0.5
|
|
C05
|
A:YOJ420
|
2.3
|
23.9
|
0.5
|
|
C49
|
A:YOJ420
|
2.4
|
31.8
|
0.5
|
|
C49
|
A:YOJ420
|
2.6
|
24.1
|
0.5
|
|
O04
|
A:YOJ420
|
2.7
|
26.8
|
0.5
|
|
S02
|
A:YOJ420
|
2.7
|
24.0
|
0.5
|
|
O04
|
A:YOJ420
|
2.8
|
37.0
|
0.5
|
|
S02
|
A:YOJ420
|
2.8
|
35.1
|
0.5
|
|
N01
|
A:YOJ420
|
3.2
|
35.5
|
0.5
|
|
N01
|
A:YOJ420
|
3.3
|
23.7
|
0.5
|
|
N
|
A:VAL139
|
3.3
|
26.0
|
1.0
|
|
OD2
|
A:ASP140
|
3.5
|
26.5
|
1.0
|
|
OD1
|
A:ASN137
|
3.5
|
29.4
|
1.0
|
|
C06
|
A:YOJ420
|
3.6
|
32.8
|
0.5
|
|
CG1
|
A:VAL139
|
3.6
|
24.3
|
1.0
|
|
C08
|
A:YOJ420
|
3.6
|
32.4
|
0.5
|
|
C06
|
A:YOJ420
|
3.7
|
24.2
|
0.5
|
|
O
|
A:HIS192
|
3.8
|
28.3
|
1.0
|
|
CB
|
A:HIS192
|
3.8
|
24.5
|
1.0
|
|
N
|
A:ASP140
|
3.8
|
26.7
|
1.0
|
|
C08
|
A:YOJ420
|
3.8
|
24.7
|
0.5
|
|
C
|
A:PRO138
|
3.9
|
28.8
|
1.0
|
|
CA
|
A:PRO138
|
4.0
|
30.0
|
1.0
|
|
O03
|
A:YOJ420
|
4.1
|
23.8
|
0.5
|
|
C07
|
A:YOJ420
|
4.1
|
32.4
|
0.5
|
|
CD2
|
A:HIS192
|
4.2
|
24.8
|
1.0
|
|
CA
|
A:VAL139
|
4.2
|
25.5
|
1.0
|
|
C07
|
A:YOJ420
|
4.3
|
23.9
|
0.5
|
|
CB
|
A:PRO138
|
4.3
|
33.3
|
1.0
|
|
CG
|
A:ASP140
|
4.3
|
26.1
|
1.0
|
|
O03
|
A:YOJ420
|
4.3
|
36.6
|
0.5
|
|
N
|
A:HIS192
|
4.4
|
26.4
|
1.0
|
|
CG
|
A:HIS192
|
4.4
|
23.8
|
1.0
|
|
CB
|
A:VAL139
|
4.4
|
25.0
|
1.0
|
|
CA
|
A:HIS192
|
4.4
|
26.4
|
1.0
|
|
C
|
A:HIS192
|
4.4
|
28.4
|
1.0
|
|
C
|
A:VAL139
|
4.5
|
24.6
|
1.0
|
|
CB
|
A:ASP140
|
4.6
|
26.2
|
1.0
|
|
CG
|
A:ASN137
|
4.7
|
27.9
|
1.0
|
|
CA
|
A:ASP140
|
4.8
|
26.6
|
1.0
|
|
O
|
A:PRO138
|
4.8
|
29.2
|
1.0
|
|
C09
|
A:YOJ420
|
4.9
|
33.9
|
0.5
|
|
Fluorine binding site 4 out
of 10 in 7m2n
Go back to
Fluorine Binding Sites List in 7m2n
Fluorine binding site 4 out
of 10 in the Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F420
b:23.0
occ:0.50
|
F51
|
A:YOJ420
|
0.0
|
23.0
|
0.5
|
|
F51
|
A:YOJ420
|
0.3
|
32.2
|
0.5
|
|
C50
|
A:YOJ420
|
1.2
|
32.1
|
0.5
|
|
C50
|
A:YOJ420
|
1.3
|
23.4
|
0.5
|
|
C49
|
A:YOJ420
|
2.1
|
31.8
|
0.5
|
|
C05
|
A:YOJ420
|
2.3
|
23.9
|
0.5
|
|
C49
|
A:YOJ420
|
2.4
|
24.1
|
0.5
|
|
C05
|
A:YOJ420
|
2.4
|
33.1
|
0.5
|
|
S02
|
A:YOJ420
|
2.9
|
24.0
|
0.5
|
|
O04
|
A:YOJ420
|
2.9
|
26.8
|
0.5
|
|
S02
|
A:YOJ420
|
3.1
|
35.1
|
0.5
|
|
O04
|
A:YOJ420
|
3.1
|
37.0
|
0.5
|
|
OD1
|
A:ASN137
|
3.3
|
29.4
|
1.0
|
|
N
|
A:VAL139
|
3.3
|
26.0
|
1.0
|
|
C08
|
A:YOJ420
|
3.4
|
32.4
|
0.5
|
|
N01
|
A:YOJ420
|
3.5
|
35.5
|
0.5
|
|
N01
|
A:YOJ420
|
3.5
|
23.7
|
0.5
|
|
C06
|
A:YOJ420
|
3.6
|
32.8
|
0.5
|
|
C08
|
A:YOJ420
|
3.6
|
24.7
|
0.5
|
|
C06
|
A:YOJ420
|
3.6
|
24.2
|
0.5
|
|
O
|
A:HIS192
|
3.6
|
28.3
|
1.0
|
|
CG1
|
A:VAL139
|
3.6
|
24.3
|
1.0
|
|
CB
|
A:HIS192
|
3.7
|
24.5
|
1.0
|
|
OD2
|
A:ASP140
|
3.7
|
26.5
|
1.0
|
|
CD2
|
A:HIS192
|
3.9
|
24.8
|
1.0
|
|
C07
|
A:YOJ420
|
4.0
|
32.4
|
0.5
|
|
C
|
A:PRO138
|
4.0
|
28.8
|
1.0
|
|
CA
|
A:PRO138
|
4.1
|
30.0
|
1.0
|
|
N
|
A:ASP140
|
4.1
|
26.7
|
1.0
|
|
C07
|
A:YOJ420
|
4.1
|
23.9
|
0.5
|
|
CG
|
A:HIS192
|
4.2
|
23.8
|
1.0
|
|
O03
|
A:YOJ420
|
4.3
|
23.8
|
0.5
|
|
C
|
A:HIS192
|
4.3
|
28.4
|
1.0
|
|
CA
|
A:VAL139
|
4.3
|
25.5
|
1.0
|
|
CB
|
A:PRO138
|
4.3
|
33.3
|
1.0
|
|
CA
|
A:HIS192
|
4.3
|
26.4
|
1.0
|
|
N
|
A:HIS192
|
4.4
|
26.4
|
1.0
|
|
CB
|
A:VAL139
|
4.4
|
25.0
|
1.0
|
|
CG
|
A:ASN137
|
4.4
|
27.9
|
1.0
|
|
O03
|
A:YOJ420
|
4.5
|
36.6
|
0.5
|
|
CG
|
A:ASP140
|
4.6
|
26.1
|
1.0
|
|
C09
|
A:YOJ420
|
4.7
|
33.9
|
0.5
|
|
C
|
A:VAL139
|
4.7
|
24.6
|
1.0
|
|
C09
|
A:YOJ420
|
4.8
|
27.0
|
0.5
|
|
CB
|
A:ASP140
|
4.9
|
26.2
|
1.0
|
|
C10
|
A:YOJ420
|
4.9
|
37.3
|
0.5
|
|
O
|
A:PRO138
|
5.0
|
29.2
|
1.0
|
|
Fluorine binding site 5 out
of 10 in 7m2n
Go back to
Fluorine Binding Sites List in 7m2n
Fluorine binding site 5 out
of 10 in the Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F422
b:62.8
occ:1.00
|
F31
|
B:YOJ422
|
0.0
|
62.8
|
1.0
|
|
C30
|
B:YOJ422
|
1.4
|
54.4
|
1.0
|
|
C32
|
B:YOJ422
|
2.4
|
46.9
|
1.0
|
|
C29
|
B:YOJ422
|
2.4
|
54.3
|
1.0
|
|
C34
|
B:YOJ422
|
2.6
|
51.7
|
1.0
|
|
C33
|
B:YOJ422
|
2.8
|
48.0
|
1.0
|
|
CD2
|
B:LEU108
|
2.8
|
51.5
|
1.0
|
|
CG
|
B:LEU108
|
3.1
|
47.3
|
1.0
|
|
CB
|
B:LEU108
|
3.5
|
43.7
|
1.0
|
|
C48
|
B:YOJ422
|
3.6
|
46.6
|
1.0
|
|
C28
|
B:YOJ422
|
3.6
|
48.8
|
1.0
|
|
C35
|
B:YOJ422
|
3.9
|
53.4
|
1.0
|
|
C27
|
B:YOJ422
|
4.1
|
42.9
|
1.0
|
|
C47
|
B:YOJ422
|
4.2
|
49.9
|
1.0
|
|
CD
|
B:PRO138
|
4.3
|
32.9
|
1.0
|
|
O
|
B:ARG105
|
4.3
|
44.7
|
1.0
|
|
CG2
|
B:VAL109
|
4.4
|
38.3
|
1.0
|
|
N
|
B:VAL109
|
4.5
|
33.6
|
1.0
|
|
CD1
|
B:LEU108
|
4.6
|
48.5
|
1.0
|
|
C
|
B:LEU108
|
4.6
|
34.5
|
1.0
|
|
CA
|
B:LEU108
|
4.7
|
39.3
|
1.0
|
|
O1
|
B:PEG412
|
4.8
|
55.8
|
1.0
|
|
N
|
B:PRO138
|
5.0
|
29.0
|
1.0
|
|
CG
|
B:PRO138
|
5.0
|
31.7
|
1.0
|
|
Fluorine binding site 6 out
of 10 in 7m2n
Go back to
Fluorine Binding Sites List in 7m2n
Fluorine binding site 6 out
of 10 in the Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F422
b:38.9
occ:1.00
|
F51
|
B:YOJ422
|
0.0
|
38.9
|
1.0
|
|
C50
|
B:YOJ422
|
1.4
|
36.5
|
1.0
|
|
C49
|
B:YOJ422
|
2.4
|
35.0
|
1.0
|
|
C05
|
B:YOJ422
|
2.4
|
35.1
|
1.0
|
|
O04
|
B:YOJ422
|
3.0
|
29.5
|
1.0
|
|
S02
|
B:YOJ422
|
3.0
|
34.0
|
1.0
|
|
OD1
|
B:ASN137
|
3.2
|
30.0
|
1.0
|
|
N
|
B:VAL139
|
3.3
|
31.4
|
1.0
|
|
N01
|
B:YOJ422
|
3.5
|
32.0
|
1.0
|
|
CG1
|
B:VAL139
|
3.6
|
26.9
|
1.0
|
|
CB
|
B:HIS192
|
3.6
|
36.9
|
1.0
|
|
C08
|
B:YOJ422
|
3.7
|
36.6
|
1.0
|
|
O
|
B:HIS192
|
3.7
|
35.9
|
1.0
|
|
C06
|
B:YOJ422
|
3.7
|
34.6
|
1.0
|
|
OD2
|
B:ASP140
|
3.7
|
31.8
|
1.0
|
|
CD2
|
B:HIS192
|
3.8
|
34.5
|
1.0
|
|
C
|
B:PRO138
|
3.9
|
31.5
|
1.0
|
|
CA
|
B:PRO138
|
4.0
|
30.6
|
1.0
|
|
N
|
B:ASP140
|
4.1
|
27.2
|
1.0
|
|
CG
|
B:HIS192
|
4.1
|
35.0
|
1.0
|
|
C07
|
B:YOJ422
|
4.1
|
38.8
|
1.0
|
|
CA
|
B:VAL139
|
4.2
|
27.0
|
1.0
|
|
CB
|
B:PRO138
|
4.3
|
31.7
|
1.0
|
|
CA
|
B:HIS192
|
4.3
|
38.2
|
1.0
|
|
C
|
B:HIS192
|
4.3
|
36.8
|
1.0
|
|
CB
|
B:VAL139
|
4.3
|
26.2
|
1.0
|
|
CG
|
B:ASN137
|
4.4
|
32.2
|
1.0
|
|
N
|
B:HIS192
|
4.4
|
38.9
|
1.0
|
|
O03
|
B:YOJ422
|
4.4
|
38.2
|
1.0
|
|
CG
|
B:ASP140
|
4.5
|
31.9
|
1.0
|
|
C
|
B:VAL139
|
4.7
|
25.6
|
1.0
|
|
CB
|
B:ASP140
|
4.8
|
30.9
|
1.0
|
|
O
|
B:PRO138
|
4.9
|
34.7
|
1.0
|
|
C09
|
B:YOJ422
|
5.0
|
36.1
|
1.0
|
|
Fluorine binding site 7 out
of 10 in 7m2n
Go back to
Fluorine Binding Sites List in 7m2n
Fluorine binding site 7 out
of 10 in the Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F421
b:67.9
occ:1.00
|
F31
|
C:YOJ421
|
0.0
|
67.9
|
1.0
|
|
C30
|
C:YOJ421
|
1.4
|
58.4
|
1.0
|
|
C29
|
C:YOJ421
|
2.3
|
54.4
|
1.0
|
|
C32
|
C:YOJ421
|
2.4
|
63.2
|
1.0
|
|
C33
|
C:YOJ421
|
2.9
|
72.9
|
1.0
|
|
C34
|
C:YOJ421
|
3.0
|
76.6
|
1.0
|
|
CD2
|
C:LEU108
|
3.5
|
59.8
|
1.0
|
|
CG
|
C:LEU108
|
3.6
|
59.1
|
1.0
|
|
C28
|
C:YOJ421
|
3.6
|
53.3
|
1.0
|
|
C48
|
C:YOJ421
|
3.6
|
55.1
|
1.0
|
|
CB
|
C:LEU108
|
3.9
|
54.5
|
1.0
|
|
CG2
|
C:VAL109
|
3.9
|
46.6
|
1.0
|
|
C47
|
C:YOJ421
|
4.0
|
83.5
|
1.0
|
|
CD
|
C:PRO138
|
4.0
|
45.9
|
1.0
|
|
O
|
C:ARG105
|
4.0
|
69.7
|
1.0
|
|
C27
|
C:YOJ421
|
4.1
|
49.9
|
1.0
|
|
C35
|
C:YOJ421
|
4.2
|
79.2
|
1.0
|
|
N
|
C:VAL109
|
4.4
|
44.5
|
1.0
|
|
CG
|
C:PRO138
|
4.7
|
44.9
|
1.0
|
|
C
|
C:LEU108
|
4.8
|
48.7
|
1.0
|
|
CG
|
C:ARG105
|
4.8
|
93.5
|
1.0
|
|
O
|
C:HOH588
|
4.8
|
52.1
|
1.0
|
|
N
|
C:PRO138
|
4.8
|
44.5
|
1.0
|
|
CA
|
C:VAL109
|
4.9
|
46.7
|
1.0
|
|
C
|
C:ARG105
|
4.9
|
67.8
|
1.0
|
|
C46
|
C:YOJ421
|
4.9
|
90.1
|
1.0
|
|
CB
|
C:ARG105
|
5.0
|
83.1
|
1.0
|
|
CA
|
C:ARG105
|
5.0
|
72.8
|
1.0
|
|
CA
|
C:LEU108
|
5.0
|
50.8
|
1.0
|
|
Fluorine binding site 8 out
of 10 in 7m2n
Go back to
Fluorine Binding Sites List in 7m2n
Fluorine binding site 8 out
of 10 in the Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F421
b:33.4
occ:1.00
|
F51
|
C:YOJ421
|
0.0
|
33.4
|
1.0
|
|
C50
|
C:YOJ421
|
1.4
|
34.3
|
1.0
|
|
C05
|
C:YOJ421
|
2.3
|
34.4
|
1.0
|
|
C49
|
C:YOJ421
|
2.4
|
35.8
|
1.0
|
|
O04
|
C:YOJ421
|
2.8
|
33.8
|
1.0
|
|
S02
|
C:YOJ421
|
2.9
|
34.5
|
1.0
|
|
N
|
C:VAL139
|
3.3
|
40.3
|
1.0
|
|
N01
|
C:YOJ421
|
3.4
|
36.9
|
1.0
|
|
OD1
|
C:ASN137
|
3.4
|
36.1
|
1.0
|
|
OD2
|
C:ASP140
|
3.6
|
36.3
|
1.0
|
|
C06
|
C:YOJ421
|
3.6
|
35.7
|
1.0
|
|
CG1
|
C:VAL139
|
3.7
|
37.6
|
1.0
|
|
C08
|
C:YOJ421
|
3.7
|
35.9
|
1.0
|
|
O
|
C:HIS192
|
3.7
|
47.0
|
1.0
|
|
CB
|
C:HIS192
|
3.8
|
33.9
|
1.0
|
|
C
|
C:PRO138
|
3.9
|
42.0
|
1.0
|
|
N
|
C:ASP140
|
3.9
|
34.2
|
1.0
|
|
CA
|
C:PRO138
|
4.0
|
43.5
|
1.0
|
|
C07
|
C:YOJ421
|
4.1
|
35.8
|
1.0
|
|
CD2
|
C:HIS192
|
4.1
|
35.4
|
1.0
|
|
O03
|
C:YOJ421
|
4.2
|
37.8
|
1.0
|
|
CB
|
C:PRO138
|
4.2
|
45.2
|
1.0
|
|
CA
|
C:VAL139
|
4.3
|
35.9
|
1.0
|
|
CG
|
C:HIS192
|
4.3
|
36.6
|
1.0
|
|
CG
|
C:ASP140
|
4.4
|
36.0
|
1.0
|
|
N
|
C:HIS192
|
4.4
|
37.2
|
1.0
|
|
C
|
C:HIS192
|
4.4
|
38.9
|
1.0
|
|
CA
|
C:HIS192
|
4.4
|
36.4
|
1.0
|
|
CB
|
C:VAL139
|
4.4
|
36.2
|
1.0
|
|
CG
|
C:ASN137
|
4.5
|
40.9
|
1.0
|
|
C
|
C:VAL139
|
4.6
|
33.3
|
1.0
|
|
CB
|
C:ASP140
|
4.7
|
34.3
|
1.0
|
|
O
|
C:PRO138
|
4.8
|
45.9
|
1.0
|
|
CA
|
C:ASP140
|
4.9
|
35.4
|
1.0
|
|
Fluorine binding site 9 out
of 10 in 7m2n
Go back to
Fluorine Binding Sites List in 7m2n
Fluorine binding site 9 out
of 10 in the Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F421
b:55.3
occ:1.00
|
F31
|
D:YOJ421
|
0.0
|
55.3
|
1.0
|
|
C30
|
D:YOJ421
|
1.4
|
56.1
|
1.0
|
|
C29
|
D:YOJ421
|
2.3
|
52.7
|
1.0
|
|
C32
|
D:YOJ421
|
2.5
|
58.8
|
1.0
|
|
C33
|
D:YOJ421
|
3.0
|
65.4
|
1.0
|
|
C47
|
D:YOJ421
|
3.0
|
66.7
|
1.0
|
|
CD2
|
D:LEU108
|
3.3
|
54.6
|
1.0
|
|
CG
|
D:LEU108
|
3.5
|
51.4
|
1.0
|
|
C28
|
D:YOJ421
|
3.6
|
53.2
|
1.0
|
|
C48
|
D:YOJ421
|
3.7
|
51.3
|
1.0
|
|
CB
|
D:LEU108
|
3.8
|
51.1
|
1.0
|
|
CG2
|
D:VAL109
|
3.8
|
39.2
|
1.0
|
|
O
|
D:ARG105
|
3.9
|
61.0
|
1.0
|
|
CD
|
D:PRO138
|
4.1
|
39.4
|
1.0
|
|
C46
|
D:YOJ421
|
4.2
|
74.0
|
1.0
|
|
C34
|
D:YOJ421
|
4.2
|
79.5
|
1.0
|
|
C27
|
D:YOJ421
|
4.2
|
50.7
|
1.0
|
|
N
|
D:VAL109
|
4.2
|
38.0
|
1.0
|
|
C
|
D:LEU108
|
4.6
|
39.3
|
1.0
|
|
O
|
D:HOH610
|
4.6
|
42.6
|
1.0
|
|
CA
|
D:VAL109
|
4.7
|
38.3
|
1.0
|
|
CA
|
D:LEU108
|
4.8
|
45.6
|
1.0
|
|
N
|
D:PRO138
|
4.8
|
34.3
|
1.0
|
|
CG
|
D:PRO138
|
4.8
|
37.7
|
1.0
|
|
C
|
D:ARG105
|
4.9
|
59.8
|
1.0
|
|
CD1
|
D:LEU108
|
4.9
|
51.3
|
1.0
|
|
O
|
D:ASN137
|
4.9
|
36.0
|
1.0
|
|
CB
|
D:VAL109
|
4.9
|
39.9
|
1.0
|
|
CA
|
D:ARG105
|
4.9
|
62.0
|
1.0
|
|
Fluorine binding site 10 out
of 10 in 7m2n
Go back to
Fluorine Binding Sites List in 7m2n
Fluorine binding site 10 out
of 10 in the Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Human Lactate Dehydrogenase A with Inhibitor Compound 15 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F421
b:39.0
occ:1.00
|
F51
|
D:YOJ421
|
0.0
|
39.0
|
1.0
|
|
C50
|
D:YOJ421
|
1.3
|
40.0
|
1.0
|
|
C49
|
D:YOJ421
|
2.3
|
39.4
|
1.0
|
|
C05
|
D:YOJ421
|
2.4
|
38.4
|
1.0
|
|
O04
|
D:YOJ421
|
2.8
|
38.2
|
1.0
|
|
S02
|
D:YOJ421
|
3.0
|
40.9
|
1.0
|
|
N
|
D:VAL139
|
3.3
|
31.9
|
1.0
|
|
OD1
|
D:ASN137
|
3.3
|
33.2
|
1.0
|
|
N01
|
D:YOJ421
|
3.5
|
43.7
|
1.0
|
|
C08
|
D:YOJ421
|
3.6
|
38.3
|
1.0
|
|
C06
|
D:YOJ421
|
3.7
|
39.0
|
1.0
|
|
O
|
D:HIS192
|
3.7
|
35.5
|
1.0
|
|
CG1
|
D:VAL139
|
3.7
|
29.9
|
1.0
|
|
CB
|
D:HIS192
|
3.7
|
37.3
|
1.0
|
|
OD2
|
D:ASP140
|
3.8
|
40.9
|
1.0
|
|
CD2
|
D:HIS192
|
3.9
|
36.6
|
1.0
|
|
C
|
D:PRO138
|
3.9
|
32.3
|
1.0
|
|
CA
|
D:PRO138
|
3.9
|
34.1
|
1.0
|
|
N
|
D:ASP140
|
4.1
|
31.7
|
1.0
|
|
C07
|
D:YOJ421
|
4.1
|
40.8
|
1.0
|
|
CG
|
D:HIS192
|
4.2
|
35.8
|
1.0
|
|
CB
|
D:PRO138
|
4.2
|
36.5
|
1.0
|
|
CA
|
D:VAL139
|
4.3
|
33.0
|
1.0
|
|
C
|
D:HIS192
|
4.3
|
35.8
|
1.0
|
|
CA
|
D:HIS192
|
4.3
|
38.0
|
1.0
|
|
O03
|
D:YOJ421
|
4.4
|
42.2
|
1.0
|
|
N
|
D:HIS192
|
4.4
|
38.9
|
1.0
|
|
CG
|
D:ASN137
|
4.4
|
36.0
|
1.0
|
|
CB
|
D:VAL139
|
4.4
|
32.0
|
1.0
|
|
CG
|
D:ASP140
|
4.6
|
40.8
|
1.0
|
|
C
|
D:VAL139
|
4.7
|
31.8
|
1.0
|
|
C09
|
D:YOJ421
|
4.8
|
37.0
|
1.0
|
|
CB
|
D:ASP140
|
4.9
|
35.9
|
1.0
|
|
O
|
D:PRO138
|
4.9
|
30.0
|
1.0
|
|
Reference:
J.Ding,
R.Gumpena,
M.O.Boily,
A.Caron,
O.Chong,
J.H.Cox,
V.Dumais,
S.Gaudreault,
A.H.Graff,
A.King,
J.Knight,
R.Oballa,
J.Surendradoss,
T.Tang,
J.Wu,
W.T.Lowther,
D.A.Powell.
Dual Glycolate Oxidase/Lactate Dehydrogenase A Inhibitors For Primary Hyperoxaluria Acs Medicinal Chemistry V. 12 1116 2021LETTERS.
DOI: 10.1021/ACSMEDCHEMLETT.1C00196
Page generated: Tue Jul 15 21:30:27 2025
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