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Zinc in PDB 6nfo: Cyclic Gmp-Amp Synthase in Complex with Compound 20 Inhibitor: 7- Hydroxy-N-[(2S)-1-Hydroxypropan-2-Yl]-5-Phenylpyrazolo[1,5- A]Pyrimidine-3-Carboxamide

Enzymatic activity of Cyclic Gmp-Amp Synthase in Complex with Compound 20 Inhibitor: 7- Hydroxy-N-[(2S)-1-Hydroxypropan-2-Yl]-5-Phenylpyrazolo[1,5- A]Pyrimidine-3-Carboxamide

All present enzymatic activity of Cyclic Gmp-Amp Synthase in Complex with Compound 20 Inhibitor: 7- Hydroxy-N-[(2S)-1-Hydroxypropan-2-Yl]-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 20 Inhibitor: 7- Hydroxy-N-[(2S)-1-Hydroxypropan-2-Yl]-5-Phenylpyrazolo[1,5- A]Pyrimidine-3-Carboxamide, PDB code: 6nfo was solved by J.Hall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 83.97 / 2.93
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 218.796, 45.999, 90.339, 90.00, 111.64, 90.00
R / Rfree (%) 21 / 23.1

Zinc Binding Sites:

The binding sites of Zinc atom in the Cyclic Gmp-Amp Synthase in Complex with Compound 20 Inhibitor: 7- Hydroxy-N-[(2S)-1-Hydroxypropan-2-Yl]-5-Phenylpyrazolo[1,5- A]Pyrimidine-3-Carboxamide (pdb code 6nfo). 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 20 Inhibitor: 7- Hydroxy-N-[(2S)-1-Hydroxypropan-2-Yl]-5-Phenylpyrazolo[1,5- A]Pyrimidine-3-Carboxamide, PDB code: 6nfo:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6nfo

Go back to Zinc Binding Sites List in 6nfo
Zinc binding site 1 out of 2 in the Cyclic Gmp-Amp Synthase in Complex with Compound 20 Inhibitor: 7- Hydroxy-N-[(2S)-1-Hydroxypropan-2-Yl]-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 20 Inhibitor: 7- Hydroxy-N-[(2S)-1-Hydroxypropan-2-Yl]-5-Phenylpyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn601

b:63.4
occ:1.00
 NE2 A:HIS390 2.0 53.9 1.0
SG A:CYS397 2.2 51.8 1.0
SG A:CYS404 2.3 51.4 1.0
SG A:CYS396 2.5 49.5 1.0
CD2 A:HIS390 2.9 53.7 1.0
CE1 A:HIS390 3.2 53.5 1.0
CB A:CYS404 3.3 48.9 1.0
CB A:CYS397 3.5 49.5 1.0
CB A:CYS396 3.7 47.1 1.0
N A:CYS404 3.9 53.8 1.0
N A:CYS397 3.9 50.1 1.0
C A:CYS396 4.0 52.2 1.0
CG A:HIS390 4.1 51.2 1.0
CA A:CYS404 4.1 50.6 1.0
ND1 A:HIS390 4.2 53.4 1.0
CA A:CYS397 4.3 51.3 1.0
NH1 A:ARG406 4.4 45.1 1.0
CA A:CYS396 4.4 48.1 1.0
O A:CYS396 4.4 51.9 1.0
O A:GLU402 4.6 73.7 1.0
C A:CYS404 4.7 54.1 1.0
O A:CYS404 4.8 55.5 1.0

Zinc binding site 2 out of 2 in 6nfo

Go back to Zinc Binding Sites List in 6nfo
Zinc binding site 2 out of 2 in the Cyclic Gmp-Amp Synthase in Complex with Compound 20 Inhibitor: 7- Hydroxy-N-[(2S)-1-Hydroxypropan-2-Yl]-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 20 Inhibitor: 7- Hydroxy-N-[(2S)-1-Hydroxypropan-2-Yl]-5-Phenylpyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn601

b:58.5
occ:1.00
 NE2 B:HIS390 2.0 51.1 1.0
SG B:CYS397 2.2 54.4 1.0
SG B:CYS404 2.3 51.4 1.0
SG B:CYS396 2.5 53.7 1.0
CD2 B:HIS390 2.8 50.9 1.0
CE1 B:HIS390 3.2 51.1 1.0
CB B:CYS404 3.3 48.6 1.0
CB B:CYS397 3.5 51.9 1.0
CB B:CYS396 3.8 51.1 1.0
N B:CYS397 3.9 51.7 1.0
N B:CYS404 3.9 52.3 1.0
C B:CYS396 4.0 53.8 1.0
CG B:HIS390 4.1 48.9 1.0
CA B:CYS404 4.1 49.2 1.0
ND1 B:HIS390 4.2 51.3 1.0
CA B:CYS397 4.3 53.2 1.0
NH1 B:ARG406 4.4 44.6 1.0
O B:CYS396 4.4 52.3 1.0
CA B:CYS396 4.4 51.5 1.0
C B:CYS404 4.7 51.3 1.0
O B:GLU402 4.7 70.8 1.0
O B:CYS404 4.8 51.7 1.0
O B:HOH705 4.8 83.7 1.0

Reference:

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

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