Atomistry » Zinc » PDB 5rmk-5sep » 5sej
Atomistry »
  Zinc »
    PDB 5rmk-5sep »
      5sej »

Zinc in PDB 5sej: Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine, PDB code: 5sej was solved by C.Joseph, C.Lerner, J.Benz, D.Schlatter, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.62 / 2.44
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.506, 135.506, 234.911, 90, 90, 120
R / Rfree (%) 17.4 / 24.3

Other elements in 5sej:

The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine (pdb code 5sej). 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 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine, PDB code: 5sej:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5sej

Go back to Zinc Binding Sites List in 5sej
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine


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 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:49.6
occ:1.00
 O A:HOH924 2.0 43.4 1.0
NE2 A:HIS529 2.1 46.2 1.0
OD1 A:ASP674 2.1 52.3 1.0
OD2 A:ASP564 2.1 40.2 1.0
NE2 A:HIS563 2.2 38.2 1.0
O A:HOH915 2.4 39.3 1.0
CE1 A:HIS529 2.9 42.8 1.0
CG A:ASP674 3.0 47.1 1.0
CD2 A:HIS563 3.1 38.6 1.0
CD2 A:HIS529 3.2 44.5 1.0
CG A:ASP564 3.2 34.5 1.0
CE1 A:HIS563 3.2 40.4 1.0
OD2 A:ASP674 3.3 41.9 1.0
OD1 A:ASP564 3.7 37.6 1.0
MG A:MG802 3.9 44.8 1.0
CD2 A:HIS525 4.0 46.2 1.0
O A:HOH948 4.1 28.3 1.0
ND1 A:HIS529 4.1 46.3 1.0
O A:HOH936 4.2 47.3 1.0
CG A:HIS529 4.2 41.1 1.0
CG A:HIS563 4.3 36.6 1.0
NE2 A:HIS525 4.3 45.1 1.0
ND1 A:HIS563 4.3 37.2 1.0
CB A:ASP564 4.4 32.5 1.0
CB A:ASP674 4.4 40.8 1.0
O A:HOH905 4.6 32.5 1.0
CG2 A:VAL533 4.7 33.8 1.0
O A:ASP674 4.8 43.4 1.0
CA A:ASP674 4.9 42.8 1.0
O A:HOH904 5.0 40.9 1.0

Zinc binding site 2 out of 4 in 5sej

Go back to Zinc Binding Sites List in 5sej
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine


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 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:42.4
occ:1.00
 NE2 B:HIS529 2.1 32.2 1.0
O B:HOH935 2.1 29.4 1.0
NE2 B:HIS563 2.1 31.5 1.0
OD2 B:ASP564 2.2 41.7 1.0
OD1 B:ASP674 2.3 37.1 1.0
O B:HOH914 2.6 36.7 1.0
CD2 B:HIS529 3.0 32.9 1.0
CD2 B:HIS563 3.0 34.9 1.0
CG B:ASP674 3.1 37.8 1.0
CE1 B:HIS529 3.2 34.1 1.0
CG B:ASP564 3.2 39.2 1.0
CE1 B:HIS563 3.2 32.8 1.0
OD2 B:ASP674 3.4 41.6 1.0
OD1 B:ASP564 3.6 35.9 1.0
MG B:MG802 3.8 32.1 1.0
O B:HOH949 3.9 27.0 1.0
CG B:HIS529 4.1 34.1 1.0
O B:HOH928 4.2 43.8 1.0
CD2 B:HIS525 4.2 41.5 1.0
ND1 B:HIS529 4.2 34.8 1.0
CG B:HIS563 4.2 33.0 1.0
ND1 B:HIS563 4.3 33.6 1.0
CB B:ASP564 4.4 35.7 1.0
CB B:ASP674 4.4 40.1 1.0
NE2 B:HIS525 4.5 37.9 1.0
CG2 B:VAL533 4.6 31.0 1.0
CA B:ASP674 4.8 35.9 1.0
O B:ASP674 4.9 40.3 1.0
O B:HOH920 4.9 28.4 1.0

Zinc binding site 3 out of 4 in 5sej

Go back to Zinc Binding Sites List in 5sej
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine


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 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:45.2
occ:1.00
 OD2 C:ASP564 2.1 40.3 1.0
O C:HOH919 2.1 35.0 1.0
OD1 C:ASP674 2.1 41.2 1.0
NE2 C:HIS529 2.2 35.0 1.0
NE2 C:HIS563 2.2 38.2 1.0
CG C:ASP674 3.0 37.8 1.0
CD2 C:HIS563 3.1 35.5 1.0
CG C:ASP564 3.2 33.5 1.0
CD2 C:HIS529 3.2 36.4 1.0
CE1 C:HIS529 3.2 36.6 1.0
OD2 C:ASP674 3.2 38.1 1.0
CE1 C:HIS563 3.3 37.4 1.0
MG C:MG802 3.6 36.4 1.0
OD1 C:ASP564 3.7 34.2 1.0
CD2 C:HIS525 4.1 42.0 1.0
O C:HOH952 4.2 39.6 1.0
O C:HOH972 4.2 47.8 1.0
CG C:HIS563 4.3 36.3 1.0
ND1 C:HIS529 4.3 31.9 1.0
CG C:HIS529 4.3 33.0 1.0
ND1 C:HIS563 4.3 36.1 1.0
O C:HOH929 4.3 50.2 1.0
CB C:ASP564 4.4 35.2 1.0
NE2 C:HIS525 4.4 48.2 1.0
CB C:ASP674 4.4 36.8 1.0
O C:HOH933 4.5 30.5 1.0
CA C:ASP674 4.9 39.8 1.0
CG2 C:VAL533 4.9 36.8 1.0
O C:HOH911 4.9 28.1 1.0
O C:ASP674 4.9 43.4 1.0

Zinc binding site 4 out of 4 in 5sej

Go back to Zinc Binding Sites List in 5sej
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine


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 6- Chloro-2-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-[1, 2,4]Triazolo[1,5-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:63.7
occ:1.00
 NE2 D:HIS563 2.2 49.2 1.0
O D:HOH925 2.2 47.4 1.0
OD2 D:ASP564 2.2 71.3 1.0
O D:HOH916 2.3 45.0 1.0
NE2 D:HIS529 2.3 53.0 1.0
OD1 D:ASP674 2.4 63.6 1.0
CD2 D:HIS563 2.9 57.8 1.0
CD2 D:HIS529 3.0 59.4 1.0
CG D:ASP564 3.2 57.4 1.0
CE1 D:HIS563 3.3 51.9 1.0
CG D:ASP674 3.3 55.9 1.0
CE1 D:HIS529 3.5 61.0 1.0
OD2 D:ASP674 3.6 61.7 1.0
OD1 D:ASP564 3.8 57.2 1.0
MG D:MG802 3.8 56.5 1.0
O D:HOH912 3.9 48.6 1.0
CG D:HIS563 4.1 56.6 1.0
CD2 D:HIS525 4.1 62.9 1.0
CB D:ASP564 4.2 54.3 1.0
ND1 D:HIS563 4.3 51.0 1.0
CG D:HIS529 4.3 60.9 1.0
ND1 D:HIS529 4.5 64.1 1.0
NE2 D:HIS525 4.5 59.1 1.0
O D:HOH901 4.6 58.9 1.0
CB D:ASP674 4.6 69.8 1.0
CG2 D:VAL533 4.8 61.6 1.0
O D:ASP674 4.9 77.1 1.0
CA D:ASP674 5.0 65.3 1.0

Reference:

A.Tosstorff, M.G.Rudolph, J.C.Cole, M.Reutlinger, C.Kramer, H.Schaffhauser, A.Nilly, A.Flohr, B.Kuhn. A High Quality, Industrial Data Set For Binding Affinity Prediction: Performance Comparison in Different Early Drug Discovery Scenarios. J.Comput.Aided Mol.Des. V. 36 753 2022.
ISSN: ESSN 1573-4951
PubMed: 36153472
DOI: 10.1007/S10822-022-00478-X
Page generated: Mon Oct 28 04:42:28 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy