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Chlorine in PDB 5ixy: Lactate Dehydrogenase in Complex with Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One
Enzymatic activity of Lactate Dehydrogenase in Complex with Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One
All present enzymatic activity of Lactate Dehydrogenase in Complex with Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One:
1.1.1.27;
1.1.1.27;
Protein crystallography data
The structure of Lactate Dehydrogenase in Complex with Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One, PDB code: 5ixy
was solved by
Z.Chen,
C.Eigenbrot,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 33.10 / 3.00 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 78.452, 80.696, 102.236, 90.00, 97.90, 90.00 |
| R / Rfree (%) | 23.6 / 27.9 |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Lactate Dehydrogenase in Complex with Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One
(pdb code 5ixy). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Lactate Dehydrogenase in Complex with Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One, PDB code: 5ixy:
Jump to Chlorine binding site number: 1; 2; 3; 4;
In total 4 binding sites of Chlorine where determined in the Lactate Dehydrogenase in Complex with Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One, PDB code: 5ixy:
Jump to Chlorine binding site number: 1; 2; 3; 4;
Chlorine binding site 1 out of 4 in 5ixy
Go back to
Chlorine Binding Sites List in 5ixy
Chlorine binding site 1 out
of 4 in the Lactate Dehydrogenase in Complex with Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One
Mono view
Stereo pair view
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 Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One within 5.0Å range:
|
Chlorine binding site 2 out of 4 in 5ixy
Go back to
Chlorine Binding Sites List in 5ixy
Chlorine binding site 2 out
of 4 in the Lactate Dehydrogenase in Complex with Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One
Mono view
Stereo pair view
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 Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One within 5.0Å range:
|
Chlorine binding site 3 out of 4 in 5ixy
Go back to
Chlorine Binding Sites List in 5ixy
Chlorine binding site 3 out
of 4 in the Lactate Dehydrogenase in Complex with Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One
Mono view
Stereo pair view
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 Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One within 5.0Å range:
|
Chlorine binding site 4 out of 4 in 5ixy
Go back to
Chlorine Binding Sites List in 5ixy
Chlorine binding site 4 out
of 4 in the Lactate Dehydrogenase in Complex with Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One
Mono view
Stereo pair view
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 Hydroxylactam Inhibitor Compound 31: (2~{S})-5-(2-Chlorophenyl)Sulfanyl-2-(4-Morpholin-4-Ylphenyl)-4- Oxidanyl-2-Thiophen-3-Yl-1,3-Dihydropyridin-6-One within 5.0Å range:
|
Reference:
H.E.Purkey,
K.Robarge,
J.Chen,
Z.Chen,
L.B.Corson,
C.Z.Ding,
A.G.Dipasquale,
P.S.Dragovich,
C.Eigenbrot,
M.Evangelista,
B.P.Fauber,
Z.Gao,
H.Ge,
A.Hitz,
Q.Ho,
S.S.Labadie,
K.W.Lai,
W.Liu,
Y.Liu,
C.Li,
S.Ma,
S.Malek,
T.O'brien,
J.Pang,
D.Peterson,
L.Salphati,
S.Sideris,
M.Ultsch,
B.Wei,
I.Yen,
Q.Yue,
H.Zhang,
A.Zhou.
Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice. Acs Med.Chem.Lett. V. 7 896 2016.
ISSN: ISSN 1948-5875
PubMed: 27774125
DOI: 10.1021/ACSMEDCHEMLETT.6B00190
Page generated: Fri Jul 26 09:38:27 2024
ISSN: ISSN 1948-5875
PubMed: 27774125
DOI: 10.1021/ACSMEDCHEMLETT.6B00190
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