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Zinc in PDB 5si8: Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide, PDB code: 5si8 was solved by C.Joseph, J.Benz, A.Flohr, J.Peters, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.88 / 2.10
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.16, 135.16, 234.727, 90, 90, 120
R / Rfree (%) 19.6 / 24.6

Other elements in 5si8:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-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-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide (pdb code 5si8). 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-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide, PDB code: 5si8:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5si8

Go back to Zinc Binding Sites List in 5si8
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-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-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:35.0
occ:1.00
 OD2 A:ASP564 2.0 32.6 1.0
NE2 A:HIS563 2.0 33.5 1.0
O A:HOH931 2.1 34.1 1.0
NE2 A:HIS529 2.1 35.4 1.0
OD1 A:ASP674 2.2 33.8 1.0
O A:HOH983 2.3 33.4 1.0
CE1 A:HIS563 3.0 35.7 1.0
CD2 A:HIS529 3.0 31.8 1.0
CD2 A:HIS563 3.0 29.6 1.0
CG A:ASP564 3.1 31.3 1.0
CG A:ASP674 3.1 34.8 1.0
CE1 A:HIS529 3.2 34.1 1.0
OD2 A:ASP674 3.3 38.8 1.0
OD1 A:ASP564 3.6 27.7 1.0
MG A:MG802 3.8 27.0 1.0
ND1 A:HIS563 4.1 29.7 1.0
CG A:HIS563 4.1 30.4 1.0
O A:HOH980 4.1 31.0 1.0
CD2 A:HIS525 4.1 32.0 1.0
CG A:HIS529 4.2 30.4 1.0
CB A:ASP564 4.2 30.6 1.0
O A:HOH956 4.2 38.9 1.0
ND1 A:HIS529 4.2 32.1 1.0
O A:HOH908 4.4 27.9 1.0
CB A:ASP674 4.5 34.3 1.0
NE2 A:HIS525 4.5 30.8 1.0
O A:HOH987 4.5 52.5 1.0
CG2 A:VAL533 4.8 30.9 1.0
CA A:ASP674 4.9 32.0 1.0
O A:ASP674 4.9 35.1 1.0

Zinc binding site 2 out of 4 in 5si8

Go back to Zinc Binding Sites List in 5si8
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-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-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:34.4
occ:1.00
 O B:HOH938 2.0 24.8 1.0
OD2 B:ASP564 2.1 29.8 1.0
OD1 B:ASP674 2.1 32.0 1.0
NE2 B:HIS563 2.2 26.3 1.0
NE2 B:HIS529 2.2 26.2 1.0
O B:HOH945 2.6 35.8 1.0
CD2 B:HIS529 3.0 29.2 1.0
CG B:ASP674 3.0 34.5 1.0
CD2 B:HIS563 3.1 26.6 1.0
CG B:ASP564 3.1 28.3 1.0
CE1 B:HIS563 3.2 28.9 1.0
OD2 B:ASP674 3.3 33.1 1.0
CE1 B:HIS529 3.3 27.8 1.0
OD1 B:ASP564 3.7 30.1 1.0
MG B:MG802 3.7 24.2 1.0
CD2 B:HIS525 4.0 31.8 1.0
O B:HOH954 4.0 25.4 1.0
O B:HOH950 4.2 35.0 1.0
CG B:HIS529 4.3 28.4 1.0
CB B:ASP564 4.3 29.3 1.0
CG B:HIS563 4.3 27.6 1.0
ND1 B:HIS563 4.3 28.9 1.0
O B:HOH1003 4.3 41.5 1.0
ND1 B:HIS529 4.4 27.4 1.0
NE2 B:HIS525 4.4 36.5 1.0
CB B:ASP674 4.4 32.2 1.0
O B:HOH951 4.6 28.2 1.0
CG2 B:VAL533 4.7 26.3 1.0
CA B:ASP674 4.8 31.1 1.0
O B:ASP674 4.9 30.8 1.0

Zinc binding site 3 out of 4 in 5si8

Go back to Zinc Binding Sites List in 5si8
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-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-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:33.9
occ:1.00
 NE2 C:HIS563 2.1 28.9 1.0
NE2 C:HIS529 2.1 29.1 1.0
O C:HOH935 2.1 26.2 1.0
OD2 C:ASP564 2.1 28.8 1.0
OD1 C:ASP674 2.2 28.4 1.0
O C:HOH984 2.4 39.5 1.0
CD2 C:HIS563 3.0 25.3 1.0
CE1 C:HIS563 3.0 29.5 1.0
CE1 C:HIS529 3.1 29.4 1.0
CD2 C:HIS529 3.1 29.3 1.0
CG C:ASP674 3.1 31.4 1.0
CG C:ASP564 3.1 29.2 1.0
OD2 C:ASP674 3.3 32.6 1.0
OD1 C:ASP564 3.6 31.2 1.0
MG C:MG802 3.8 28.0 1.0
O C:HOH992 4.1 29.2 1.0
ND1 C:HIS563 4.2 27.3 1.0
ND1 C:HIS529 4.2 27.1 1.0
CG C:HIS563 4.2 26.1 1.0
CG C:HIS529 4.2 28.5 1.0
O C:HOH973 4.3 34.4 1.0
CB C:ASP564 4.3 28.1 1.0
CD2 C:HIS525 4.3 33.3 1.0
CB C:ASP674 4.5 32.7 1.0
O C:HOH931 4.7 30.4 1.0
CG2 C:VAL533 4.7 27.2 1.0
NE2 C:HIS525 4.8 35.2 1.0
CA C:ASP674 4.8 30.6 1.0
O C:ASP674 4.9 29.2 1.0

Zinc binding site 4 out of 4 in 5si8

Go back to Zinc Binding Sites List in 5si8
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with N-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-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-(6- Cyano-2-Phenylimidazo[1,2-A]Pyridin-7-Yl)-1-Methyl-4-(Morpholine-4- Carbonyl)Pyrazole-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:43.5
occ:1.00
 O D:HOH907 1.8 31.8 1.0
O D:HOH953 2.0 38.7 1.0
NE2 D:HIS563 2.0 40.7 1.0
OD2 D:ASP564 2.1 36.4 1.0
OD1 D:ASP674 2.2 39.6 1.0
NE2 D:HIS529 2.3 35.3 1.0
CD2 D:HIS563 2.9 39.1 1.0
CG D:ASP674 3.1 41.8 1.0
CG D:ASP564 3.1 36.1 1.0
CE1 D:HIS563 3.1 40.8 1.0
CD2 D:HIS529 3.2 41.3 1.0
OD2 D:ASP674 3.2 44.9 1.0
CE1 D:HIS529 3.3 36.1 1.0
OD1 D:ASP564 3.7 35.4 1.0
MG D:MG802 3.8 41.1 1.0
CD2 D:HIS525 4.1 43.2 1.0
CG D:HIS563 4.1 39.6 1.0
O D:HOH936 4.1 46.6 1.0
ND1 D:HIS563 4.2 41.9 1.0
CB D:ASP564 4.2 37.5 1.0
CG D:HIS529 4.3 38.0 1.0
ND1 D:HIS529 4.4 37.0 1.0
CB D:ASP674 4.5 41.9 1.0
NE2 D:HIS525 4.5 45.3 1.0
O D:HOH960 4.7 41.6 1.0
O D:HOH919 4.7 38.4 1.0
CG2 D:VAL533 4.7 38.5 1.0
O D:ASP674 4.7 40.6 1.0
CA D:ASP674 4.9 42.4 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 05:41:13 2024

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