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Chlorine in PDB 7fun: Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid

Enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid

All present enzymatic activity of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid:
2.7.7.86;

Protein crystallography data

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid, PDB code: 7fun was solved by L.Leibrock, J.Benz, K.Groebke-Zbinden, G.Galley, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.08 / 2.07
Space group P 21 2 21
Cell size a, b, c (Å), α, β, γ (°) 44.574, 59.125, 163.046, 90, 90, 90
R / Rfree (%) 24 / 29.4

Other elements in 7fun:

The structure of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid also contains other interesting chemical elements:

Iodine (I) 7 atoms
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- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid (pdb code 7fun). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid, PDB code: 7fun:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7fun

Go back to Chlorine Binding Sites List in 7fun
Chlorine binding site 1 out of 3 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid


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- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:56.5
occ:1.00
 CL24 A:YU6602 0.0 56.5 1.0
C23 A:YU6602 1.7 56.0 1.0
C25 A:YU6602 2.7 47.4 1.0
C22 A:YU6602 2.7 50.2 1.0
C21 A:YU6602 3.1 45.7 1.0
OG1 A:THR440 3.3 53.4 1.0
O A:HOH728 3.4 49.4 1.0
C20 A:YU6602 3.5 42.1 1.0
C30 A:YU6602 3.7 43.3 1.0
CA A:THR440 3.7 52.0 1.0
N A:THR440 3.8 52.4 1.0
C26 A:YU6602 4.0 50.4 1.0
C29 A:YU6602 4.0 45.1 1.0
CE1 A:TYR436 4.1 53.6 1.0
CB A:THR440 4.1 54.8 1.0
C A:LYS439 4.2 53.8 1.0
CB A:TYR483 4.3 47.5 1.0
CB A:LYS439 4.3 53.7 1.0
CD2 A:PHE443 4.4 53.0 1.0
CD1 A:TYR436 4.4 55.7 1.0
C18 A:YU6602 4.5 48.3 1.0
C28 A:YU6602 4.5 47.2 1.0
O A:LYS439 4.6 53.2 1.0
O A:TYR436 4.7 56.7 1.0
O A:HOH720 4.7 50.6 1.0
C31 A:YU6602 4.7 42.5 1.0
CG2 A:THR440 4.8 53.0 1.0
CE1 A:PHE484 4.9 47.4 1.0
CE2 A:PHE443 4.9 53.9 1.0
CG A:TYR483 4.9 49.2 1.0
CA A:LYS439 5.0 51.6 1.0
C17 A:YU6602 5.0 48.0 1.0

Chlorine binding site 2 out of 3 in 7fun

Go back to Chlorine Binding Sites List in 7fun
Chlorine binding site 2 out of 3 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid


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 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl610

b:79.3
occ:1.00
 OG A:SER435 3.4 78.1 1.0
CB A:SER434 3.7 67.2 1.0
N A:TYR436 3.7 52.6 1.0
CG1 A:VAL218 3.7 117.6 1.0
C1 A:YU6602 3.8 62.3 1.0
CB A:TYR436 3.8 52.2 1.0
OG A:SER434 4.1 74.8 1.0
N A:SER435 4.1 59.2 1.0
CG2 A:VAL218 4.3 117.8 1.0
C3 A:YU6602 4.3 72.9 1.0
CA A:TYR436 4.3 51.5 1.0
C A:SER435 4.6 57.5 1.0
CB A:SER435 4.6 63.5 1.0
N2 A:YU6602 4.6 71.7 1.0
CA A:SER435 4.6 58.7 1.0
CB A:VAL218 4.6 118.0 1.0
C A:SER434 4.7 64.8 1.0
CA A:SER434 4.7 64.5 1.0
C15 A:YU6602 4.9 51.4 1.0

Chlorine binding site 3 out of 3 in 7fun

Go back to Chlorine Binding Sites List in 7fun
Chlorine binding site 3 out of 3 in the Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Cyclic Gmp-Amp Synthase in Complex with 2- [(4-Benzylpiperazin-1-Yl)Methyl]-6-(2-Chloro-4-Methylphenyl)-1H- Benzimidazole-4-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl611

b:91.2
occ:1.00
 CG1 A:ILE220 3.7 117.2 1.0
CD A:ARG176 3.7 121.1 1.0
CD1 A:ILE220 4.0 121.2 1.0
O A:LEU172 4.0 86.3 1.0
CB A:LEU172 4.0 87.7 1.0
CB A:ARG176 4.1 93.7 1.0
O A:HOH725 4.1 67.8 1.0
CD A:LYS411 4.1 76.3 1.0
C A:LEU172 4.2 87.4 1.0
CG A:ARG176 4.3 108.4 1.0
O A:ILE220 4.4 120.2 1.0
CE A:LYS411 4.4 68.2 1.0
NH1 A:ARG176 4.4 128.7 1.0
N A:LYS173 4.5 83.4 1.0
CG A:LYS411 4.6 75.4 1.0
CA A:LEU172 4.7 87.2 1.0
CA A:LYS173 4.9 83.8 1.0
NE A:ARG176 4.9 132.8 1.0
CD1 A:LEU172 4.9 91.8 1.0
CG A:LEU172 5.0 92.1 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 20:58:48 2024

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