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Zinc in PDB 4hf4: Crystal Structure of PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol)

Enzymatic activity of Crystal Structure of PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol)

All present enzymatic activity of Crystal Structure of PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol):
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Crystal Structure of PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol), PDB code: 4hf4 was solved by S.Chmait, S.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.00
Space group F 2 3
Cell size a, b, c (Å), α, β, γ (°) 252.879, 252.879, 252.879, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 19.7

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol) (pdb code 4hf4). 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 PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol), PDB code: 4hf4:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 4hf4

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Zinc binding site 1 out of 4 in the Crystal Structure of PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol)


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 PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1001

b:30.3
occ:1.00
 O A:HOH1220 2.1 25.2 1.0
OD2 A:ASP554 2.1 26.2 1.0
NE2 A:HIS553 2.2 25.6 1.0
OD1 A:ASP664 2.2 27.9 1.0
O A:HOH1103 2.2 28.6 1.0
NE2 A:HIS519 2.3 26.2 1.0
CD2 A:HIS553 3.0 25.6 1.0
CG A:ASP554 3.1 26.0 1.0
CD2 A:HIS519 3.1 26.2 1.0
CG A:ASP664 3.1 28.5 1.0
CE1 A:HIS553 3.2 25.7 1.0
CE1 A:HIS519 3.3 26.3 1.0
OD2 A:ASP664 3.4 29.4 1.0
OD1 A:ASP554 3.6 25.8 1.0
ZN A:ZN1002 3.7 29.2 0.8
O A:HOH1107 4.0 29.0 1.0
CD2 A:HIS515 4.1 30.2 1.0
O A:HOH1104 4.2 36.0 1.0
CG A:HIS553 4.2 25.7 1.0
CB A:ASP554 4.3 25.9 1.0
ND1 A:HIS553 4.3 25.6 1.0
CG A:HIS519 4.4 26.2 1.0
ND1 A:HIS519 4.4 26.3 1.0
CB A:ASP664 4.5 28.0 1.0
NE2 A:HIS515 4.5 30.9 1.0
O A:HOH1185 4.7 26.1 1.0
CG2 A:VAL523 4.8 24.9 1.0
CA A:ASP664 4.9 28.2 1.0
O A:ASP664 4.9 29.1 1.0

Zinc binding site 2 out of 4 in 4hf4

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Zinc binding site 2 out of 4 in the Crystal Structure of PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol)


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 PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1002

b:29.2
occ:0.80
 O A:HOH1220 2.0 25.2 1.0
O A:HOH1185 2.1 26.1 1.0
OD1 A:ASP554 2.1 25.8 1.0
O A:HOH1107 2.2 29.0 1.0
O A:HOH1190 2.2 27.6 1.0
O A:HOH1166 2.2 25.9 1.0
CG A:ASP554 3.1 26.0 1.0
OD2 A:ASP554 3.4 26.2 1.0
ZN A:ZN1001 3.7 30.3 1.0
O A:HOH1103 4.0 28.6 1.0
NE2 A:HIS585 4.0 26.5 1.0
OE2 A:GLU582 4.1 28.6 1.0
CD2 A:HIS553 4.2 25.6 1.0
OG1 A:THR623 4.2 27.3 1.0
O A:HOH1105 4.3 34.8 1.0
CD2 A:HIS557 4.3 29.8 1.0
O A:HIS553 4.3 26.1 1.0
CD2 A:HIS585 4.3 26.3 1.0
OD2 A:ASP664 4.4 29.4 1.0
NE2 A:HIS557 4.5 30.1 1.0
CB A:ASP554 4.5 25.9 1.0
CD2 A:HIS515 4.5 30.2 1.0
NE2 A:HIS553 4.5 25.6 1.0
O A:THR623 4.6 29.2 1.0
NE2 A:HIS515 4.6 30.9 1.0
CB A:THR623 4.7 27.6 1.0
CA A:ASP554 4.8 25.9 1.0
O2 A:15H1012 4.8 51.9 1.0
CD A:GLU582 4.9 28.2 1.0
CG A:GLU582 5.0 27.5 1.0

Zinc binding site 3 out of 4 in 4hf4

Go back to Zinc Binding Sites List in 4hf4
Zinc binding site 3 out of 4 in the Crystal Structure of PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol)


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 PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:31.6
occ:1.00
 OD1 B:ASP664 2.1 29.1 1.0
OD2 B:ASP554 2.1 27.4 1.0
O B:HOH910 2.1 26.7 1.0
NE2 B:HIS553 2.2 26.5 1.0
NE2 B:HIS519 2.2 26.7 1.0
O B:HOH909 2.3 33.7 1.0
CD2 B:HIS553 3.0 26.7 1.0
CG B:ASP664 3.1 29.5 1.0
CG B:ASP554 3.1 27.4 1.0
CD2 B:HIS519 3.2 26.6 1.0
CE1 B:HIS519 3.2 26.7 1.0
CE1 B:HIS553 3.2 26.4 1.0
OD2 B:ASP664 3.4 30.3 1.0
OD1 B:ASP554 3.6 27.6 1.0
ZN B:ZN802 3.7 31.1 0.8
O B:HOH951 4.0 31.0 1.0
CD2 B:HIS515 4.1 31.9 1.0
CG B:HIS553 4.2 26.5 1.0
O B:HOH907 4.3 38.7 1.0
ND1 B:HIS553 4.3 26.2 1.0
CB B:ASP554 4.3 27.1 1.0
ND1 B:HIS519 4.3 26.6 1.0
CG B:HIS519 4.3 26.7 1.0
CB B:ASP664 4.4 29.1 1.0
NE2 B:HIS515 4.5 32.8 1.0
O B:HOH969 4.7 27.2 1.0
CG2 B:VAL523 4.7 25.6 1.0
CA B:ASP664 4.9 29.1 1.0
O B:ASP664 4.9 29.4 1.0

Zinc binding site 4 out of 4 in 4hf4

Go back to Zinc Binding Sites List in 4hf4
Zinc binding site 4 out of 4 in the Crystal Structure of PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol)


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 PDE10A with A Biaryl Ether Inhibitor (1-(1-(3-(4- (Benzo[D]Thiazol-2-Ylamino)Phenoxy)Pyrazin-2-Yl)Piperidin-4-Yl) Ethanol) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn802

b:31.1
occ:0.80
 O B:HOH910 2.0 26.7 1.0
OD1 B:ASP554 2.1 27.6 1.0
O B:HOH969 2.1 27.2 1.0
O B:HOH972 2.2 29.0 1.0
O B:HOH951 2.2 31.0 1.0
O B:HOH949 2.3 28.6 1.0
CG B:ASP554 3.1 27.4 1.0
OD2 B:ASP554 3.4 27.4 1.0
ZN B:ZN801 3.7 31.6 1.0
O B:HOH909 4.0 33.7 1.0
OE2 B:GLU582 4.0 31.4 1.0
NE2 B:HIS585 4.1 28.9 1.0
OG1 B:THR623 4.2 29.2 1.0
CD2 B:HIS553 4.2 26.7 1.0
CD2 B:HIS557 4.2 31.3 1.0
O B:HOH929 4.3 38.0 1.0
CD2 B:HIS585 4.3 28.8 1.0
NE2 B:HIS557 4.4 31.9 1.0
O B:HIS553 4.4 27.3 1.0
OD2 B:ASP664 4.5 30.3 1.0
CB B:ASP554 4.5 27.1 1.0
O B:THR623 4.6 30.6 1.0
CD2 B:HIS515 4.6 31.9 1.0
NE2 B:HIS553 4.6 26.5 1.0
NE2 B:HIS515 4.6 32.8 1.0
CB B:THR623 4.6 29.1 1.0
CA B:ASP554 4.8 27.3 1.0
O2 B:15H810 4.9 52.8 1.0
CD B:GLU582 4.9 31.0 1.0
CG B:GLU582 5.0 30.3 1.0
OD1 B:ASP664 5.0 29.1 1.0

Reference:

R.M.Rzasa, E.Hu, S.Rumfelt, N.Chen, K.L.Andrews, S.Chmait, J.R.Falsey, W.Zhong, A.D.Jones, A.Porter, S.W.Louie, X.Zhao, J.J.Treanor, J.R.Allen. Discovery of Selective Biaryl Ethers As PDE10A Inhibitors: Improvement in Potency and Mitigation of Pgp-Mediated Efflux. Bioorg.Med.Chem.Lett. V. 22 7371 2012.
ISSN: ISSN 0960-894X
PubMed: 23149228
DOI: 10.1016/J.BMCL.2012.10.078
Page generated: Sun Oct 27 00:04:58 2024

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