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Zinc in PDB 4tpm: Crystal Structure of 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors

Enzymatic activity of Crystal Structure of 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors

All present enzymatic activity of Crystal Structure of 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Crystal Structure of 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors, PDB code: 4tpm was solved by S.Chmait, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.92 / 2.77
Space group F 2 3
Cell size a, b, c (Å), α, β, γ (°) 253.878, 253.878, 253.878, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 17.9

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors (pdb code 4tpm). 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 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors, PDB code: 4tpm:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 4tpm

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Zinc binding site 1 out of 4 in the Crystal Structure of 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors


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 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn2010

b:82.4
occ:1.00
O A:HOH2124 1.8 74.7 1.0
OD1 A:ASP554 2.0 77.7 1.0
OD2 A:ASP554 2.1 80.4 1.0
O A:HOH2125 2.1 56.2 1.0
CG A:ASP554 2.2 74.1 1.0
O A:HOH2123 2.6 55.7 1.0
ZN A:ZN2011 3.6 79.5 1.0
CB A:ASP554 3.6 65.9 1.0
NE2 A:HIS585 3.9 66.2 1.0
O A:HOH2122 4.0 73.2 1.0
CD2 A:HIS553 4.2 54.1 1.0
OE2 A:GLU582 4.3 59.9 1.0
OG1 A:THR623 4.3 77.1 1.0
NE2 A:HIS553 4.3 56.4 1.0
CD2 A:HIS585 4.3 64.2 1.0
CD2 A:HIS515 4.4 70.7 1.0
CD2 A:HIS557 4.4 66.3 1.0
CA A:ASP554 4.5 66.1 1.0
O A:HIS553 4.6 57.0 1.0
OD1 A:ASP664 4.6 86.1 1.0
OD2 A:ASP664 4.7 89.2 1.0
NE2 A:HIS515 4.7 71.8 1.0
NE2 A:HIS557 4.7 68.3 1.0
CB A:THR623 4.8 74.2 1.0
O A:THR623 4.8 69.2 1.0

Zinc binding site 2 out of 4 in 4tpm

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Zinc binding site 2 out of 4 in the Crystal Structure of 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors


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 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn2011

b:79.5
occ:1.00
OD1 A:ASP664 2.0 86.1 1.0
OD2 A:ASP554 2.0 80.4 1.0
NE2 A:HIS553 2.1 56.4 1.0
NE2 A:HIS519 2.2 76.3 1.0
O A:HOH2122 2.8 73.2 1.0
CE1 A:HIS553 3.1 56.9 1.0
CD2 A:HIS519 3.1 74.9 1.0
CG A:ASP554 3.1 74.1 1.0
CE1 A:HIS519 3.2 73.8 1.0
CG A:ASP664 3.2 84.1 1.0
CD2 A:HIS553 3.2 54.1 1.0
ZN A:ZN2010 3.6 82.4 1.0
OD2 A:ASP664 3.7 89.2 1.0
O A:HOH2125 3.8 56.2 1.0
CB A:ASP554 4.0 65.9 1.0
OD1 A:ASP554 4.0 77.7 1.0
CD2 A:HIS515 4.1 70.7 1.0
ND1 A:HIS553 4.2 52.9 1.0
CG A:HIS519 4.2 73.3 1.0
ND1 A:HIS519 4.2 72.4 1.0
CG A:HIS553 4.3 54.0 1.0
CB A:ASP664 4.5 83.2 1.0
O A:HOH2124 4.6 74.7 1.0
CG2 A:VAL523 4.6 68.2 1.0
NE2 A:HIS515 4.6 71.8 1.0
O A:ASP664 4.7 78.3 1.0
CA A:ASP664 4.8 82.1 1.0

Zinc binding site 3 out of 4 in 4tpm

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Zinc binding site 3 out of 4 in the Crystal Structure of 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors


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 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn2009

b:68.6
occ:1.00
OD1 B:ASP664 2.0 65.4 1.0
OD2 B:ASP554 2.0 65.4 1.0
NE2 B:HIS553 2.1 56.1 1.0
NE2 B:HIS519 2.2 62.0 1.0
O B:HOH2134 2.3 46.9 1.0
CG B:ASP664 3.0 61.1 1.0
CE1 B:HIS519 3.1 59.9 1.0
CE1 B:HIS553 3.1 54.2 1.0
CD2 B:HIS553 3.1 53.7 1.0
CG B:ASP554 3.1 61.1 1.0
CD2 B:HIS519 3.2 61.0 1.0
OD2 B:ASP664 3.4 62.7 1.0
O B:HOH2132 3.5 68.3 1.0
OD1 B:ASP554 3.7 65.0 1.0
O B:HOH2133 3.9 74.9 1.0
CD2 B:HIS515 4.1 65.3 1.0
ZN B:ZN2010 4.1 73.6 1.0
ND1 B:HIS519 4.2 58.6 1.0
ND1 B:HIS553 4.2 51.5 1.0
O B:HOH2136 4.2 51.0 1.0
CG B:HIS553 4.3 53.9 1.0
CB B:ASP664 4.3 60.4 1.0
CG B:HIS519 4.3 58.3 1.0
CB B:ASP554 4.3 59.7 1.0
NE2 B:HIS515 4.5 66.5 1.0
CG2 B:VAL523 4.6 50.8 1.0
O B:HOH2135 4.6 52.9 1.0
O B:ASP664 4.6 57.8 1.0
CA B:ASP664 4.7 59.7 1.0

Zinc binding site 4 out of 4 in 4tpm

Go back to Zinc Binding Sites List in 4tpm
Zinc binding site 4 out of 4 in the Crystal Structure of 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors


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 2-(3-Alkoxy-1-Azetidinyl) Quinolines As PDE10A Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn2010

b:73.6
occ:1.00
O B:HOH2134 2.0 46.9 1.0
OD1 B:ASP554 2.0 65.0 1.0
O B:HOH2135 2.1 52.9 1.0
O B:HOH2136 2.2 51.0 1.0
CG B:ASP554 3.1 61.1 1.0
OE2 B:GLU582 3.2 59.1 1.0
OD2 B:ASP554 3.5 65.4 1.0
NE2 B:HIS585 3.9 57.1 1.0
ZN B:ZN2009 4.1 68.6 1.0
CD2 B:HIS557 4.1 57.6 1.0
NE2 B:HIS557 4.2 58.2 1.0
CD2 B:HIS585 4.2 56.2 1.0
CD B:GLU582 4.3 55.7 1.0
O B:HOH2130 4.3 61.3 1.0
O B:HOH2133 4.3 74.9 1.0
CD2 B:HIS553 4.4 53.7 1.0
CB B:ASP554 4.5 59.7 1.0
O B:HIS553 4.5 59.3 1.0
OG1 B:THR623 4.5 64.5 1.0
O B:THR623 4.6 60.1 1.0
OD2 B:ASP664 4.7 62.7 1.0
CG B:GLU582 4.8 54.3 1.0
CD2 B:HIS515 4.8 65.3 1.0
NE2 B:HIS553 4.8 56.1 1.0
NE2 B:HIS515 4.8 66.5 1.0
CA B:ASP554 4.8 59.0 1.0
CB B:THR623 4.8 61.8 1.0

Reference:

R.M.Rzasa, M.J.Frohn, K.L.Andrews, S.Chmait, N.Chen, J.G.Clarine, C.Davis, H.A.Eastwood, D.B.Horne, E.Hu, A.D.Jones, M.R.Kaller, R.K.Kunz, S.Miller, H.Monenschein, T.Nguyen, A.J.Pickrell, A.Porter, A.Reichelt, X.Zhao, J.J.Treanor, J.R.Allen. Synthesis and Preliminary Biological Evaluation of Potent and Selective 2-(3-Alkoxy-1-Azetidinyl) Quinolines As Novel PDE10A Inhibitors with Improved Solubility. Bioorg.Med.Chem. V. 22 6570 2014.
ISSN: ESSN 1464-3391
PubMed: 25456383
DOI: 10.1016/J.BMC.2014.10.013
Page generated: Sun Oct 27 08:34:46 2024

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