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Chlorine in PDB 6bad: Lactate Dehydrogenase in Complex with Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One
Enzymatic activity of Lactate Dehydrogenase in Complex with Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One
All present enzymatic activity of Lactate Dehydrogenase in Complex with Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One:
1.1.1.27;
1.1.1.27;
Protein crystallography data
The structure of Lactate Dehydrogenase in Complex with Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One, PDB code: 6bad
was solved by
M.Ultsch,
C.Eigenbrot,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 46.64 / 2.10 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 75.401, 80.714, 102.429, 90.00, 96.81, 90.00 |
| R / Rfree (%) | 19.4 / 23 |
Other elements in 6bad:
The structure of Lactate Dehydrogenase in Complex with Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One also contains other interesting chemical elements:
| Fluorine | (F) | 4 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Lactate Dehydrogenase in Complex with Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One
(pdb code 6bad). 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 Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One, PDB code: 6bad:
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 Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One, PDB code: 6bad:
Jump to Chlorine binding site number: 1; 2; 3; 4;
Chlorine binding site 1 out of 4 in 6bad
Go back to
Chlorine Binding Sites List in 6bad
Chlorine binding site 1 out
of 4 in the Lactate Dehydrogenase in Complex with Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-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 Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One within 5.0Å range:
|
Chlorine binding site 2 out of 4 in 6bad
Go back to
Chlorine Binding Sites List in 6bad
Chlorine binding site 2 out
of 4 in the Lactate Dehydrogenase in Complex with Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-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 Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One within 5.0Å range:
|
Chlorine binding site 3 out of 4 in 6bad
Go back to
Chlorine Binding Sites List in 6bad
Chlorine binding site 3 out
of 4 in the Lactate Dehydrogenase in Complex with Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-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 Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One within 5.0Å range:
|
Chlorine binding site 4 out of 4 in 6bad
Go back to
Chlorine Binding Sites List in 6bad
Chlorine binding site 4 out
of 4 in the Lactate Dehydrogenase in Complex with Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-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 Inhibitor (R)-3-((2- Chlorophenyl)Thio)-6-(3-((4-Fluorophenyl)Amino)Phenyl)-4-Hydroxy-6- (Thiophen-3-Yl)-5,6-Dihydro-2H-Pyran-2-One within 5.0Å range:
|
Reference:
B.Wei,
S.S.Labadie,
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.Goa,
H.Ge,
A.Hitz,
Q.Ho,
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,
I.Yen,
Q.Yue,
H.Zhang,
A.Zhou,
H.E.Purkey.
Structure-Guided Optimization and in Vivo Activities of Hydroxylactone and Hydroxylactam Inhibitors of Human Lactate Dehydrogenase To Be Published.
Page generated: Fri Jul 26 22:39:47 2024
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