Chlorine »
PDB 5ivs-5j7f »
5ixy »
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
Last articles
Zn in 9J0NZn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
