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Chlorine in PDB 7fue: Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-5-(2- Phenylethyl)-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 2- [[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-5-(2- Phenylethyl)-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 2- [[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-5-(2- Phenylethyl)-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 2- [[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-5-(2- Phenylethyl)-4H-[1,2,4]Triazolo[1,5-A]Pyrimidin-7-One, PDB code: 7fue 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) 55.72 / 2.17
Space group P 21 2 21
Cell size a, b, c (Å), α, β, γ (°) 45.175, 59.274, 163.376, 90, 90, 90
R / Rfree (%) 20.6 / 27

Other elements in 7fue:

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

Zinc (Zn) 1 atom

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 1 in 7fue

Go back to Chlorine Binding Sites List in 7fue
Chlorine binding site 1 out of 1 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-5-(2- Phenylethyl)-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 2- [[2-Chloro-5-(1-Methylpyrazol-3-Yl)Phenyl]Methylamino]-5-(2- Phenylethyl)-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:137.9
occ:1.00
 CL20 A:YQC602 0.0 137.9 1.0
C19 A:YQC602 1.7 112.0 1.0
C18 A:YQC602 2.7 103.6 1.0
C1 A:YQC602 2.7 94.8 1.0
C2 A:YQC602 3.1 69.9 1.0
CG A:ASN482 3.4 54.0 1.0
ND2 A:ASN482 3.4 54.0 1.0
CB A:ALA247 3.5 65.1 1.0
CD1 A:ILE485 3.5 80.5 1.0
CG A:PHE488 3.6 67.5 1.0
CB A:PHE488 3.6 59.3 1.0
CB A:ASN482 3.7 49.7 1.0
CB A:ILE485 3.7 67.1 1.0
OD1 A:ASN482 3.8 59.5 1.0
C17 A:YQC602 4.0 98.8 1.0
C15 A:YQC602 4.0 99.1 1.0
CD1 A:PHE488 4.0 69.5 1.0
CD2 A:PHE488 4.0 74.7 1.0
CG1 A:ILE485 4.1 76.0 1.0
CG2 A:ILE485 4.2 63.1 1.0
C16 A:YQC602 4.5 98.1 1.0
N3 A:YQC602 4.5 65.6 1.0
CA A:ALA247 4.6 66.8 1.0
CE1 A:PHE488 4.7 68.6 1.0
CE2 A:PHE488 4.7 74.4 1.0
O A:ILE485 4.7 57.5 1.0
CA A:ILE485 4.9 66.0 1.0
CZ A:PHE488 5.0 72.8 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 20:58:33 2024

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