Atomistry » Zinc » PDB 5e8c-5ehe » 5ede
Atomistry »
  Zinc »
    PDB 5e8c-5ehe »
      5ede »

Zinc in PDB 5ede: Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A

Enzymatic activity of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A

All present enzymatic activity of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A, PDB code: 5ede was solved by C.Joseph, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.73 / 2.20
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 135.610, 135.610, 235.660, 90.00, 90.00, 120.00
R / Rfree (%) 18.4 / 24.2

Other elements in 5ede:

The structure of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A 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 Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A (pdb code 5ede). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A, PDB code: 5ede:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5ede

Go back to Zinc Binding Sites List in 5ede
Zinc binding site 1 out of 4 in the Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:28.4
occ:1.00
 NE2 A:HIS563 2.1 18.9 1.0
NE2 A:HIS529 2.1 29.0 1.0
O A:HOH970 2.2 30.3 1.0
OD1 A:ASP674 2.2 27.8 1.0
O A:HOH1016 2.2 27.2 1.0
OD2 A:ASP564 2.3 24.1 1.0
CD2 A:HIS563 3.0 16.9 1.0
CE1 A:HIS563 3.1 22.5 1.0
CD2 A:HIS529 3.1 26.2 1.0
CE1 A:HIS529 3.1 28.0 1.0
CG A:ASP674 3.2 27.9 1.0
CG A:ASP564 3.2 22.8 1.0
OD2 A:ASP674 3.6 31.5 1.0
OD1 A:ASP564 3.7 21.9 1.0
MG A:MG802 3.8 25.4 1.0
CG A:HIS563 4.1 18.2 1.0
ND1 A:HIS563 4.1 14.7 1.0
O A:HOH971 4.2 29.3 1.0
CD2 A:HIS525 4.2 24.0 1.0
ND1 A:HIS529 4.2 25.6 1.0
CG A:HIS529 4.2 25.1 1.0
O A:HOH1048 4.4 21.9 1.0
CB A:ASP564 4.4 20.4 1.0
CB A:ASP674 4.5 26.5 1.0
O A:HOH931 4.5 13.6 1.0
NE2 A:HIS525 4.5 21.3 1.0
CG2 A:VAL533 4.6 17.7 1.0
O A:ASP674 4.8 26.1 1.0
CA A:ASP674 4.9 25.9 1.0

Zinc binding site 2 out of 4 in 5ede

Go back to Zinc Binding Sites List in 5ede
Zinc binding site 2 out of 4 in the Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:24.2
occ:1.00
 NE2 B:HIS563 2.1 17.5 1.0
O B:HOH919 2.1 12.2 1.0
OD1 B:ASP674 2.2 12.3 1.0
OD2 B:ASP564 2.3 16.4 1.0
NE2 B:HIS529 2.3 23.2 1.0
O B:HOH1010 2.5 29.7 1.0
CD2 B:HIS563 3.0 13.2 1.0
CG B:ASP674 3.1 21.4 1.0
CG B:ASP564 3.1 22.7 1.0
CE1 B:HIS563 3.2 20.7 1.0
CE1 B:HIS529 3.2 24.9 1.0
OD2 B:ASP674 3.2 16.0 1.0
CD2 B:HIS529 3.3 21.7 1.0
OD1 B:ASP564 3.5 25.2 1.0
MG B:MG802 3.7 12.3 1.0
O B:HOH1040 4.0 14.2 1.0
CD2 B:HIS525 4.1 23.9 1.0
O B:HOH992 4.1 30.6 1.0
CG B:HIS563 4.1 16.2 1.0
ND1 B:HIS563 4.2 16.9 1.0
CB B:ASP564 4.3 17.2 1.0
ND1 B:HIS529 4.4 16.7 1.0
CG B:HIS529 4.4 20.4 1.0
NE2 B:HIS525 4.4 28.4 1.0
O B:HOH1054 4.5 41.7 1.0
CB B:ASP674 4.5 19.8 1.0
O B:HOH977 4.5 13.9 1.0
CG2 B:VAL533 4.8 21.0 1.0
CA B:ASP674 5.0 20.3 1.0

Zinc binding site 3 out of 4 in 5ede

Go back to Zinc Binding Sites List in 5ede
Zinc binding site 3 out of 4 in the Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn801

b:26.1
occ:1.00
 NE2 C:HIS529 2.1 24.4 1.0
OD2 C:ASP564 2.2 17.8 1.0
O C:HOH950 2.2 19.6 1.0
OD1 C:ASP674 2.2 19.6 1.0
NE2 C:HIS563 2.3 24.5 1.0
O C:HOH963 2.6 37.2 1.0
CD2 C:HIS563 3.0 19.4 1.0
CD2 C:HIS529 3.1 24.2 1.0
CE1 C:HIS529 3.1 23.4 1.0
CG C:ASP674 3.1 24.5 1.0
CG C:ASP564 3.2 19.9 1.0
CE1 C:HIS563 3.3 25.5 1.0
OD2 C:ASP674 3.4 25.7 1.0
OD1 C:ASP564 3.7 26.0 1.0
MG C:MG802 3.9 22.6 1.0
CD2 C:HIS525 4.0 26.3 1.0
O C:HOH1036 4.2 23.4 1.0
ND1 C:HIS529 4.2 21.4 1.0
CG C:HIS529 4.2 20.7 1.0
CG C:HIS563 4.2 21.7 1.0
O C:HOH1031 4.3 26.9 1.0
ND1 C:HIS563 4.3 23.8 1.0
NE2 C:HIS525 4.4 26.6 1.0
CB C:ASP564 4.4 17.4 1.0
CB C:ASP674 4.5 25.7 1.0
O C:HOH956 4.6 18.9 1.0
O C:HOH1083 4.7 50.6 1.0
CG2 C:VAL533 4.8 18.3 1.0
CA C:ASP674 4.8 24.9 1.0
O C:ASP674 4.9 25.4 1.0

Zinc binding site 4 out of 4 in 5ede

Go back to Zinc Binding Sites List in 5ede
Zinc binding site 4 out of 4 in the Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Human PDE10A in Complex with 1-(4-Chloro-Phenyl)-3-Methyl-1H-Thieno[2, 3-C]Pyrazole-5-Carboxylic Acid (Tetrahydro-Furan-2-Ylmethyl)-Amide at 2.2A within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:33.4
occ:1.00
 O D:HOH939 2.0 17.9 1.0
OD1 D:ASP674 2.2 24.0 1.0
NE2 D:HIS563 2.2 22.1 1.0
O D:HOH955 2.2 47.0 1.0
NE2 D:HIS529 2.2 29.6 1.0
OD2 D:ASP564 2.4 27.3 1.0
CD2 D:HIS563 3.0 22.4 1.0
CG D:ASP674 3.1 33.0 1.0
CE1 D:HIS529 3.2 27.1 1.0
CD2 D:HIS529 3.2 31.5 1.0
OD2 D:ASP674 3.3 32.9 1.0
CG D:ASP564 3.3 30.4 1.0
CE1 D:HIS563 3.3 26.9 1.0
OD1 D:ASP564 3.8 28.3 1.0
O D:HOH948 3.9 29.2 1.0
MG D:MG802 3.9 31.0 1.0
CD2 D:HIS525 4.2 32.2 1.0
CG D:HIS563 4.2 24.3 1.0
O D:HOH993 4.3 23.3 1.0
ND1 D:HIS529 4.3 30.0 1.0
ND1 D:HIS563 4.3 21.2 1.0
CG D:HIS529 4.4 27.1 1.0
CB D:ASP564 4.4 27.8 1.0
CB D:ASP674 4.5 31.8 1.0
NE2 D:HIS525 4.5 34.7 1.0
O D:HOH905 4.7 27.6 1.0
O D:ASP674 4.7 32.4 1.0
CG2 D:VAL533 4.7 24.4 1.0
CA D:ASP674 4.9 31.5 1.0
O D:HOH934 4.9 26.1 1.0

Reference:

B.Kuhn, W.Guba, J.Hert, D.Banner, C.Bissantz, S.Ceccarelli, W.Haap, M.Korner, A.Kuglstatter, C.Lerner, P.Mattei, W.Neidhart, E.Pinard, M.G.Rudolph, T.Schulz-Gasch, T.Woltering, M.Stahl. A Real-World Perspective on Molecular Design. J.Med.Chem. V. 59 4087 2016.
ISSN: ISSN 0022-2623
PubMed: 26878596
DOI: 10.1021/ACS.JMEDCHEM.5B01875
Page generated: Sun Oct 27 15:08:59 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