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Chlorine in PDB 2y5l: Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase

Enzymatic activity of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase

All present enzymatic activity of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase:
3.1.3.11;

Protein crystallography data

The structure of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase, PDB code: 2y5l was solved by A.Ruf, P.Hebeisen, W.Haap, B.Kuhn, P.Mohr, H.P.Wessel, U.Zutter, S.Kirchner, J.Benz, C.Joseph, R.Alvarez-Sanchez, M.Gubler, B.Schott, A.Benardeau, E.Tozzo, E.Kitas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 142.86 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.791, 285.084, 83.687, 90.00, 97.30, 90.00
R / Rfree (%) 20.497 / 25.375

Other elements in 2y5l:

The structure of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase also contains other interesting chemical elements:

Bromine (Br) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase (pdb code 2y5l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase, PDB code: 2y5l:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 2y5l

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Chlorine binding site 1 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:44.5
occ:1.00
CL A:RO81000 0.0 44.5 1.0
C17 A:RO81000 1.8 40.3 1.0
C19 A:RO81000 2.7 34.7 1.0
C15 A:RO81000 2.8 37.0 1.0
CG1 A:VAL17 3.5 60.2 1.0
O A:VAL17 3.6 38.8 1.0
SD A:MET177 3.8 49.0 1.0
CG2 A:VAL17 4.0 46.3 1.0
CA A:VAL17 4.0 43.3 1.0
C18 A:RO81000 4.0 37.3 1.0
CB A:VAL17 4.0 40.6 1.0
C14 A:RO81000 4.0 34.6 1.0
CB A:GLU20 4.1 47.7 1.0
CD2 A:LEU30 4.1 34.9 1.0
C A:VAL17 4.2 42.7 1.0
OG1 A:THR31 4.2 45.5 1.0
CD1 A:LEU34 4.2 32.1 1.0
CE A:MET177 4.3 46.1 1.0
N A:GLY21 4.4 42.2 1.0
C16 A:RO81000 4.5 38.9 1.0
CG A:LEU30 4.6 35.2 1.0
C A:GLU20 4.8 45.1 1.0
CA A:GLY21 4.9 45.5 1.0
CG A:GLU20 5.0 54.4 1.0

Chlorine binding site 2 out of 8 in 2y5l

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Chlorine binding site 2 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1000

b:49.3
occ:1.00
CL B:RO81000 0.0 49.3 1.0
C17 B:RO81000 1.8 48.4 1.0
C15 B:RO81000 2.7 46.0 1.0
C19 B:RO81000 2.8 50.0 1.0
CG1 B:VAL17 3.4 42.8 1.0
O B:VAL17 3.6 46.8 1.0
SD B:MET177 3.8 47.7 1.0
CE B:MET177 3.9 41.0 1.0
C14 B:RO81000 4.0 43.1 1.0
C18 B:RO81000 4.0 43.8 1.0
CA B:VAL17 4.1 37.0 1.0
CB B:VAL17 4.1 34.7 1.0
CG2 B:VAL17 4.1 39.1 1.0
CB B:GLU20 4.1 44.7 1.0
CD1 B:LEU34 4.2 32.1 1.0
C B:VAL17 4.2 41.8 1.0
OG1 B:THR31 4.3 37.8 1.0
N B:GLY21 4.4 37.2 1.0
CD2 B:LEU30 4.5 38.4 1.0
C16 B:RO81000 4.5 44.0 1.0
CG B:LEU30 4.6 35.0 1.0
C B:GLU20 4.8 37.7 1.0
CA B:GLY21 4.8 38.7 1.0

Chlorine binding site 3 out of 8 in 2y5l

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Chlorine binding site 3 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1000

b:50.2
occ:1.00
CL C:RO81000 0.0 50.2 1.0
C17 C:RO81000 1.8 40.2 1.0
C15 C:RO81000 2.7 38.6 1.0
C19 C:RO81000 2.8 39.5 1.0
CG1 C:VAL17 3.7 48.0 1.0
O C:VAL17 3.7 39.3 1.0
CG2 C:VAL17 3.9 43.3 1.0
SD C:MET177 3.9 49.0 1.0
OG1 C:THR31 3.9 40.6 1.0
CD1 C:LEU34 4.0 31.3 1.0
C14 C:RO81000 4.0 39.4 1.0
CB C:VAL17 4.1 42.4 1.0
CE C:MET177 4.1 40.0 1.0
CD2 C:LEU30 4.1 36.0 1.0
C18 C:RO81000 4.1 33.4 1.0
CA C:VAL17 4.1 42.5 1.0
C C:VAL17 4.3 43.6 1.0
CB C:GLU20 4.3 50.5 1.0
CG C:LEU30 4.4 39.7 1.0
N C:GLY21 4.5 50.2 1.0
C16 C:RO81000 4.6 37.4 1.0
CA C:GLY21 4.8 48.4 1.0
C C:GLU20 5.0 45.9 1.0
N C:THR31 5.0 39.0 1.0
CA C:THR31 5.0 38.6 1.0

Chlorine binding site 4 out of 8 in 2y5l

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Chlorine binding site 4 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1000

b:47.4
occ:1.00
CL D:RO81000 0.0 47.4 1.0
C17 D:RO81000 1.8 45.8 1.0
C15 D:RO81000 2.7 40.8 1.0
C19 D:RO81000 2.8 40.8 1.0
CG2 D:VAL17 3.8 40.3 1.0
O D:VAL17 3.8 37.5 1.0
SD D:MET177 3.8 40.8 1.0
CD1 D:LEU34 3.9 25.5 1.0
C14 D:RO81000 4.0 38.7 1.0
OG1 D:THR31 4.0 29.1 1.0
CG1 D:VAL17 4.0 43.6 1.0
C18 D:RO81000 4.1 35.1 1.0
CE D:MET177 4.1 33.1 1.0
CA D:VAL17 4.1 35.2 1.0
CB D:VAL17 4.1 40.6 1.0
CD2 D:LEU30 4.3 35.2 1.0
C D:VAL17 4.3 40.4 1.0
CG D:LEU30 4.4 33.3 1.0
CB D:GLU20 4.4 49.4 1.0
C16 D:RO81000 4.6 38.0 1.0
N D:GLY21 4.6 38.1 1.0
CB D:LEU30 4.9 33.5 1.0
CA D:GLY21 4.9 37.2 1.0
C D:GLU20 5.0 41.4 1.0

Chlorine binding site 5 out of 8 in 2y5l

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Chlorine binding site 5 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1000

b:46.1
occ:1.00
CL E:RO81000 0.0 46.1 1.0
C17 E:RO81000 1.8 50.3 1.0
C15 E:RO81000 2.8 43.8 1.0
C19 E:RO81000 2.8 51.4 1.0
O E:VAL17 3.6 46.8 1.0
SD E:MET177 3.7 56.9 1.0
CG2 E:VAL17 3.8 44.8 1.0
CE E:MET177 3.9 62.1 1.0
CA E:VAL17 4.1 47.3 1.0
C14 E:RO81000 4.1 45.0 1.0
C18 E:RO81000 4.1 50.8 1.0
CG1 E:VAL17 4.1 48.5 1.0
CB E:GLU20 4.1 58.3 1.0
CD1 E:LEU34 4.2 40.4 1.0
CB E:VAL17 4.2 47.1 1.0
CD2 E:LEU30 4.2 38.7 1.0
C E:VAL17 4.3 48.9 1.0
OG1 E:THR31 4.3 48.3 1.0
CG E:LEU30 4.4 38.1 1.0
N E:GLY21 4.4 51.8 1.0
C16 E:RO81000 4.6 49.8 1.0
C E:GLU20 4.9 52.7 1.0
CA E:GLY21 4.9 54.6 1.0
N E:THR31 5.0 33.5 1.0

Chlorine binding site 6 out of 8 in 2y5l

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Chlorine binding site 6 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1000

b:58.3
occ:1.00
CL F:RO81000 0.0 58.3 1.0
C17 F:RO81000 1.8 58.4 1.0
C15 F:RO81000 2.7 53.0 1.0
C19 F:RO81000 2.8 57.1 1.0
O F:VAL17 3.7 49.4 1.0
CG2 F:VAL17 3.8 48.6 1.0
SD F:MET177 3.8 55.0 1.0
CG1 F:VAL17 3.9 51.9 1.0
CD1 F:LEU34 4.0 40.6 1.0
C14 F:RO81000 4.0 53.8 1.0
C18 F:RO81000 4.1 53.8 1.0
CB F:VAL17 4.1 46.1 1.0
OG1 F:THR31 4.1 44.7 1.0
CD2 F:LEU30 4.1 49.0 1.0
CE F:MET177 4.1 50.9 1.0
CA F:VAL17 4.2 48.6 1.0
C F:VAL17 4.3 52.9 1.0
CB F:GLU20 4.3 55.5 1.0
CG F:LEU30 4.4 52.6 1.0
C16 F:RO81000 4.6 57.1 1.0
N F:GLY21 4.7 55.5 1.0

Chlorine binding site 7 out of 8 in 2y5l

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Chlorine binding site 7 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl1000

b:50.8
occ:1.00
CL G:RO81000 0.0 50.8 1.0
C17 G:RO81000 1.8 48.2 1.0
C15 G:RO81000 2.7 46.6 1.0
C19 G:RO81000 2.8 45.8 1.0
O G:VAL17 3.6 38.0 1.0
CG2 G:VAL17 3.6 52.6 1.0
SD G:MET177 3.9 47.9 1.0
OG1 G:THR31 3.9 42.9 1.0
CA G:VAL17 4.0 40.7 1.0
CE G:MET177 4.0 43.3 1.0
CD1 G:LEU34 4.0 32.5 1.0
C14 G:RO81000 4.0 40.5 1.0
C18 G:RO81000 4.1 45.1 1.0
CB G:GLU20 4.1 53.0 1.0
CB G:VAL17 4.1 42.7 1.0
CG1 G:VAL17 4.2 47.6 1.0
C G:VAL17 4.2 41.3 1.0
N G:GLY21 4.4 37.8 1.0
CD2 G:LEU30 4.5 40.8 1.0
C16 G:RO81000 4.5 42.5 1.0
CA G:GLY21 4.8 40.0 1.0
C G:GLU20 4.8 44.7 1.0
CG G:LEU30 4.8 41.6 1.0

Chlorine binding site 8 out of 8 in 2y5l

Go back to Chlorine Binding Sites List in 2y5l
Chlorine binding site 8 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl1000

b:61.2
occ:1.00
CL H:RO81000 0.0 61.2 1.0
C17 H:RO81000 1.8 54.8 1.0
C15 H:RO81000 2.7 55.8 1.0
C19 H:RO81000 2.8 60.3 1.0
CG1 H:VAL17 3.4 48.1 1.0
O H:VAL17 3.6 45.1 1.0
SD H:MET177 3.8 48.8 1.0
CD2 H:LEU30 4.0 41.3 1.0
CA H:VAL17 4.0 47.3 1.0
C14 H:RO81000 4.0 56.3 1.0
CB H:VAL17 4.1 43.4 1.0
C18 H:RO81000 4.1 54.9 1.0
CD1 H:LEU34 4.1 43.4 1.0
OG1 H:THR31 4.1 51.7 1.0
CG2 H:VAL17 4.2 42.4 1.0
C H:VAL17 4.2 47.8 1.0
CE H:MET177 4.3 44.9 1.0
CB H:GLU20 4.3 55.5 1.0
CG H:LEU30 4.4 45.0 1.0
C16 H:RO81000 4.6 54.4 1.0
N H:GLY21 4.6 58.2 1.0
CB H:LEU30 4.9 43.7 1.0
CA H:GLY21 5.0 55.7 1.0

Reference:

P.Hebeisen, W.Haap, B.Kuhn, P.Mohr, H.P.Wessel, U.Zutter, S.Kirchner, A.Ruf, J.Benz, C.Joseph, R.Alvarez-Sanchez, M.Gubler, B.Schott, A.Benardeau, E.Tozzo, E.Kitas. Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase. Bioorg.Med.Chem.Lett. V. 21 3237 2011.
ISSN: ISSN 0960-894X
PubMed: 21550236
DOI: 10.1016/J.BMCL.2011.04.044
Page generated: Sat Jul 20 14:47:57 2024

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