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Chlorine in PDB 7fud: Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Benzyl-2-[[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-4H- [1,2,4]Triazolo[1,5-A]Pyrimidin-7-One

Enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Benzyl-2-[[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-4H- [1,2,4]Triazolo[1,5-A]Pyrimidin-7-One

All present enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Benzyl-2-[[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-4H- [1,2,4]Triazolo[1,5-A]Pyrimidin-7-One:
2.7.7.86;

Protein crystallography data

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Benzyl-2-[[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-4H- [1,2,4]Triazolo[1,5-A]Pyrimidin-7-One, PDB code: 7fud was solved by L.Leibrock, J.Benz, K.Groebke-Zbinden, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.47 / 2.03
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 218.34, 45.44, 88.96, 90, 113.74, 90
R / Rfree (%) 19.4 / 24.9

Other elements in 7fud:

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Benzyl-2-[[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-4H- [1,2,4]Triazolo[1,5-A]Pyrimidin-7-One also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Benzyl-2-[[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-4H- [1,2,4]Triazolo[1,5-A]Pyrimidin-7-One (pdb code 7fud). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Benzyl-2-[[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-4H- [1,2,4]Triazolo[1,5-A]Pyrimidin-7-One, PDB code: 7fud:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7fud

Go back to Chlorine Binding Sites List in 7fud
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Benzyl-2-[[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-4H- [1,2,4]Triazolo[1,5-A]Pyrimidin-7-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Benzyl-2-[[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-4H- [1,2,4]Triazolo[1,5-A]Pyrimidin-7-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:77.5
occ:1.00
 CL20 A:YP8602 0.0 77.5 1.0
C19 A:YP8602 1.7 61.4 1.0
C18 A:YP8602 2.7 45.8 1.0
C1 A:YP8602 2.7 59.0 1.0
C2 A:YP8602 3.0 50.4 1.0
CB A:ALA247 3.1 51.2 1.0
CD1 A:ILE485 3.2 52.6 1.0
CG A:PHE488 3.6 42.1 1.0
CB A:PHE488 3.7 35.5 1.0
CG A:ASN482 3.8 43.8 1.0
CB A:ILE485 3.8 47.0 1.0
ND2 A:ASN482 3.9 39.6 1.0
CD2 A:PHE488 3.9 52.1 1.0
CG1 A:ILE485 3.9 44.0 1.0
C17 A:YP8602 4.0 49.9 1.0
C15 A:YP8602 4.0 50.5 1.0
OD1 A:ASN482 4.1 52.0 1.0
CD1 A:PHE488 4.1 46.9 1.0
CB A:ASN482 4.2 38.8 1.0
CA A:ALA247 4.3 58.3 1.0
CG2 A:ILE485 4.4 45.5 1.0
N3 A:YP8602 4.4 45.1 1.0
C16 A:YP8602 4.5 49.3 1.0
CE2 A:PHE488 4.5 54.2 1.0
CE1 A:PHE488 4.8 52.6 1.0
CZ A:PHE488 5.0 39.9 1.0
N A:ALA247 5.0 57.2 1.0
O A:ILE485 5.0 43.1 1.0

Chlorine binding site 2 out of 2 in 7fud

Go back to Chlorine Binding Sites List in 7fud
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Benzyl-2-[[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-4H- [1,2,4]Triazolo[1,5-A]Pyrimidin-7-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 5- Benzyl-2-[[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-4H- [1,2,4]Triazolo[1,5-A]Pyrimidin-7-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:82.7
occ:1.00
 CL20 B:YP8602 0.0 82.7 1.0
C19 B:YP8602 1.7 65.0 1.0
C18 B:YP8602 2.7 50.9 1.0
C1 B:YP8602 2.7 59.2 1.0
C2 B:YP8602 3.0 51.2 1.0
CB B:ALA247 3.0 49.5 1.0
CG B:PHE488 3.6 45.9 1.0
CD1 B:ILE485 3.7 65.3 1.0
CD2 B:PHE488 3.9 47.2 1.0
CB B:PHE488 3.9 42.1 1.0
CD1 B:PHE488 3.9 54.3 1.0
C17 B:YP8602 4.0 56.6 1.0
ND2 B:ASN482 4.0 36.4 1.0
CG B:ASN482 4.0 46.0 1.0
C15 B:YP8602 4.0 61.1 1.0
CB B:ILE485 4.1 51.1 1.0
CG1 B:ILE485 4.1 51.1 1.0
CA B:ALA247 4.2 60.3 1.0
OD1 B:ASN482 4.3 46.2 1.0
CB B:ASN482 4.4 40.5 1.0
CE2 B:PHE488 4.4 45.9 1.0
CE1 B:PHE488 4.4 60.2 1.0
N3 B:YP8602 4.4 42.0 1.0
CG2 B:ILE485 4.5 48.6 1.0
C16 B:YP8602 4.5 61.1 1.0
CZ B:PHE488 4.7 52.7 1.0
N B:ALA247 4.9 69.0 1.0

Reference:

K.Groebke-Zbinden, A.Vandemeulebroucke, M.Hilbert, M.G.Rudolph. Crystal Structure of A Human Cyclic Gmp-Amp Synthase Complex To Be Published.
Page generated: Mon Jul 29 20:58:34 2024

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