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Zinc in PDB 6nfg: Cyclic Gmp-Amp Synthase in Complex with Compound 16 Inhibitor: 7- Hydroxy-N-Methyl-5-Phenylpyrazolo[1,5-A]Pyrimidine-3-Carboxamide

Enzymatic activity of Cyclic Gmp-Amp Synthase in Complex with Compound 16 Inhibitor: 7- Hydroxy-N-Methyl-5-Phenylpyrazolo[1,5-A]Pyrimidine-3-Carboxamide

All present enzymatic activity of Cyclic Gmp-Amp Synthase in Complex with Compound 16 Inhibitor: 7- Hydroxy-N-Methyl-5-Phenylpyrazolo[1,5-A]Pyrimidine-3-Carboxamide:
2.7.7.86;

Protein crystallography data

The structure of Cyclic Gmp-Amp Synthase in Complex with Compound 16 Inhibitor: 7- Hydroxy-N-Methyl-5-Phenylpyrazolo[1,5-A]Pyrimidine-3-Carboxamide, PDB code: 6nfg was solved by J.Hall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 104.53 / 2.76
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 217.148, 45.602, 86.820, 90.00, 105.69, 90.00
R / Rfree (%) 18.2 / 24.4

Zinc Binding Sites:

The binding sites of Zinc atom in the Cyclic Gmp-Amp Synthase in Complex with Compound 16 Inhibitor: 7- Hydroxy-N-Methyl-5-Phenylpyrazolo[1,5-A]Pyrimidine-3-Carboxamide (pdb code 6nfg). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Cyclic Gmp-Amp Synthase in Complex with Compound 16 Inhibitor: 7- Hydroxy-N-Methyl-5-Phenylpyrazolo[1,5-A]Pyrimidine-3-Carboxamide, PDB code: 6nfg:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6nfg

Go back to Zinc Binding Sites List in 6nfg
Zinc binding site 1 out of 2 in the Cyclic Gmp-Amp Synthase in Complex with Compound 16 Inhibitor: 7- Hydroxy-N-Methyl-5-Phenylpyrazolo[1,5-A]Pyrimidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Cyclic Gmp-Amp Synthase in Complex with Compound 16 Inhibitor: 7- Hydroxy-N-Methyl-5-Phenylpyrazolo[1,5-A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn601

b:41.3
occ:1.00
 NE2 A:HIS390 2.2 35.4 1.0
SG A:CYS397 2.3 47.2 1.0
SG A:CYS404 2.3 41.2 1.0
SG A:CYS396 2.4 46.7 1.0
CD2 A:HIS390 2.9 35.7 1.0
CE1 A:HIS390 3.3 35.0 1.0
CB A:CYS404 3.3 38.0 1.0
CB A:CYS397 3.5 44.3 1.0
CB A:CYS396 3.7 42.6 1.0
N A:CYS397 3.9 45.7 1.0
C A:CYS396 3.9 48.4 1.0
O A:HOH743 4.0 45.1 1.0
N A:CYS404 4.0 40.1 1.0
CG A:HIS390 4.1 33.6 1.0
CA A:CYS404 4.1 38.3 1.0
O A:CYS396 4.3 48.3 1.0
NH1 A:ARG406 4.3 23.9 1.0
CA A:CYS397 4.3 45.4 1.0
CA A:CYS396 4.3 41.8 1.0
ND1 A:HIS390 4.3 35.2 1.0
O A:GLU402 4.6 55.4 1.0
C A:CYS404 4.7 40.7 1.0
O A:CYS404 4.9 41.4 1.0

Zinc binding site 2 out of 2 in 6nfg

Go back to Zinc Binding Sites List in 6nfg
Zinc binding site 2 out of 2 in the Cyclic Gmp-Amp Synthase in Complex with Compound 16 Inhibitor: 7- Hydroxy-N-Methyl-5-Phenylpyrazolo[1,5-A]Pyrimidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Cyclic Gmp-Amp Synthase in Complex with Compound 16 Inhibitor: 7- Hydroxy-N-Methyl-5-Phenylpyrazolo[1,5-A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn601

b:48.4
occ:1.00
 NE2 B:HIS390 2.1 34.4 1.0
SG B:CYS397 2.2 47.8 1.0
SG B:CYS404 2.4 36.9 1.0
SG B:CYS396 2.5 44.1 1.0
CD2 B:HIS390 2.9 34.5 1.0
CE1 B:HIS390 3.3 34.2 1.0
CB B:CYS404 3.4 33.6 1.0
CB B:CYS397 3.5 45.4 1.0
CB B:CYS396 3.7 41.2 1.0
O B:HOH758 3.9 28.7 1.0
N B:CYS397 3.9 46.5 1.0
C B:CYS396 3.9 48.7 1.0
N B:CYS404 4.0 37.4 1.0
CG B:HIS390 4.1 32.5 1.0
CA B:CYS404 4.2 34.7 1.0
CA B:CYS397 4.3 47.1 1.0
O B:CYS396 4.3 48.3 1.0
NH1 B:ARG406 4.3 37.5 1.0
ND1 B:HIS390 4.3 34.4 1.0
CA B:CYS396 4.4 41.8 1.0
O B:GLU402 4.7 55.0 1.0
C B:CYS404 4.7 37.3 1.0
O B:CYS404 4.9 36.8 1.0

Reference:

J.Hall, J.Hall. N/A N/A.
Page generated: Tue Oct 29 03:41:55 2024

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