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Zinc in PDB 5sja: Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide, PDB code: 5sja was solved by C.Joseph, J.Benz, A.Flohr, M.Koerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.69 / 2.13
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 136.34, 136.34, 235.18, 90, 90, 120
R / Rfree (%) 18.2 / 22.9

Other elements in 5sja:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide (pdb code 5sja). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide, PDB code: 5sja:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sja

Go back to Zinc Binding Sites List in 5sja
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:34.8
occ:1.00
 NE2 A:HIS563 2.1 29.6 1.0
OD1 A:ASP674 2.1 37.0 1.0
NE2 A:HIS529 2.2 27.2 1.0
OD2 A:ASP564 2.2 34.5 1.0
O A:HOH1003 2.3 42.1 1.0
O A:HOH963 2.4 26.4 1.0
CD2 A:HIS563 3.0 30.3 1.0
CG A:ASP674 3.0 34.2 1.0
CD2 A:HIS529 3.1 26.9 1.0
CG A:ASP564 3.2 31.8 1.0
CE1 A:HIS529 3.2 29.5 1.0
CE1 A:HIS563 3.2 30.3 1.0
OD2 A:ASP674 3.3 40.6 1.0
OD1 A:ASP564 3.7 27.3 1.0
MG A:MG802 3.9 17.4 1.0
O A:HOH1009 4.0 30.6 1.0
CG A:HIS563 4.2 28.5 1.0
CD2 A:HIS525 4.2 34.6 1.0
ND1 A:HIS563 4.3 27.2 1.0
CG A:HIS529 4.3 28.2 1.0
ND1 A:HIS529 4.3 26.4 1.0
CB A:ASP564 4.3 28.7 1.0
CB A:ASP674 4.4 32.5 1.0
O A:HOH948 4.4 43.9 1.0
O A:HOH905 4.5 30.4 1.0
O A:HOH1023 4.6 50.5 1.0
NE2 A:HIS525 4.7 35.7 1.0
CG2 A:VAL533 4.7 29.6 1.0
CA A:ASP674 4.9 30.6 1.0
O A:ASP674 4.9 31.2 1.0
O A:HOH983 5.0 28.3 1.0

Zinc binding site 2 out of 4 in 5sja

Go back to Zinc Binding Sites List in 5sja
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:33.2
occ:1.00
 NE2 B:HIS529 2.2 23.9 1.0
NE2 B:HIS563 2.2 27.5 1.0
OD2 B:ASP564 2.2 30.9 1.0
O B:HOH965 2.2 22.9 1.0
OD1 B:ASP674 2.3 32.9 1.0
O B:HOH959 2.4 46.6 1.0
CD2 B:HIS563 3.0 28.6 1.0
CG B:ASP674 3.1 29.6 1.0
CD2 B:HIS529 3.1 27.8 1.0
CG B:ASP564 3.2 28.2 1.0
CE1 B:HIS529 3.2 26.6 1.0
OD2 B:ASP674 3.2 33.6 1.0
CE1 B:HIS563 3.3 28.0 1.0
OD1 B:ASP564 3.6 28.7 1.0
MG B:MG802 3.7 14.8 1.0
O B:HOH1007 4.0 29.7 1.0
CD2 B:HIS525 4.1 30.7 1.0
CG B:HIS563 4.2 27.6 1.0
ND1 B:HIS529 4.3 25.8 1.0
CG B:HIS529 4.3 26.6 1.0
ND1 B:HIS563 4.3 26.7 1.0
CB B:ASP564 4.3 27.7 1.0
O B:HOH982 4.3 56.3 1.0
O B:HOH973 4.4 40.5 1.0
CB B:ASP674 4.4 28.0 1.0
NE2 B:HIS525 4.6 33.4 1.0
O B:HOH932 4.6 21.5 1.0
O B:ASP674 4.9 28.2 1.0
CG2 B:VAL533 4.9 27.8 1.0
CA B:ASP674 4.9 27.9 1.0

Zinc binding site 3 out of 4 in 5sja

Go back to Zinc Binding Sites List in 5sja
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:34.7
occ:1.00
 NE2 C:HIS529 2.1 26.9 1.0
OD2 C:ASP564 2.1 31.0 1.0
OD1 C:ASP674 2.2 32.2 1.0
O C:HOH984 2.2 39.7 1.0
NE2 C:HIS563 2.2 26.0 1.0
O C:HOH963 2.3 20.5 1.0
CG C:ASP674 3.0 30.7 1.0
CD2 C:HIS563 3.0 24.6 1.0
CE1 C:HIS529 3.1 31.2 1.0
CD2 C:HIS529 3.1 28.7 1.0
CG C:ASP564 3.1 29.1 1.0
OD2 C:ASP674 3.2 34.7 1.0
CE1 C:HIS563 3.3 25.0 1.0
OD1 C:ASP564 3.6 25.5 1.0
MG C:MG802 3.8 16.5 1.0
O C:HOH1005 4.1 30.7 1.0
CD2 C:HIS525 4.1 35.4 1.0
O C:HOH1014 4.2 51.2 1.0
ND1 C:HIS529 4.2 30.7 1.0
CG C:HIS563 4.2 23.8 1.0
CG C:HIS529 4.2 28.2 1.0
O C:HOH955 4.3 42.6 1.0
CB C:ASP564 4.3 28.0 1.0
ND1 C:HIS563 4.3 23.2 1.0
CB C:ASP674 4.4 30.0 1.0
NE2 C:HIS525 4.4 35.3 1.0
O C:HOH931 4.6 31.7 1.0
CG2 C:VAL533 4.8 31.6 1.0
CA C:ASP674 4.8 29.5 1.0
O C:ASP674 4.9 28.3 1.0

Zinc binding site 4 out of 4 in 5sja

Go back to Zinc Binding Sites List in 5sja
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(2- Tert-Butyl-5-Methylpyrazol-3-Yl)-1-Phenyl-3-(Pyridin-2-Yloxymethyl) Thieno[2,3-C]Pyrazole-5-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:48.6
occ:1.00
 NE2 D:HIS563 2.1 38.3 1.0
OD2 D:ASP564 2.2 52.3 1.0
NE2 D:HIS529 2.2 41.7 1.0
O D:HOH946 2.2 32.7 1.0
O D:HOH954 2.3 45.4 1.0
OD1 D:ASP674 2.3 49.3 1.0
CD2 D:HIS563 3.0 38.6 1.0
CD2 D:HIS529 3.1 44.0 1.0
CG D:ASP564 3.2 45.9 1.0
CG D:ASP674 3.2 45.3 1.0
CE1 D:HIS529 3.2 44.7 1.0
CE1 D:HIS563 3.2 34.9 1.0
OD2 D:ASP674 3.5 48.6 1.0
OD1 D:ASP564 3.8 42.3 1.0
MG D:MG802 3.8 27.8 1.0
O D:HOH960 4.1 36.2 1.0
CD2 D:HIS525 4.1 55.2 1.0
CG D:HIS563 4.2 40.7 1.0
CB D:ASP564 4.2 43.7 1.0
O D:HOH951 4.3 51.8 1.0
ND1 D:HIS563 4.3 35.6 1.0
ND1 D:HIS529 4.3 45.4 1.0
CG D:HIS529 4.3 44.1 1.0
CB D:ASP674 4.5 46.1 1.0
NE2 D:HIS525 4.5 60.1 1.0
O D:HOH928 4.7 40.6 1.0
CG2 D:VAL533 4.8 43.5 1.0
O D:ASP674 4.9 44.4 1.0
CA D:ASP674 4.9 45.5 1.0

Reference:

A.Flohr, D.Schlatter, B.Kuhn, M.G.Rudolph. Crystal Structure of A Human Phosphodiesterase 10 Complex To Be Published.
Page generated: Mon Oct 28 05:58:45 2024

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