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Zinc in PDB 3qpn: Structure of PDE10-Inhibitor Complex

Enzymatic activity of Structure of PDE10-Inhibitor Complex

All present enzymatic activity of Structure of PDE10-Inhibitor Complex:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Structure of PDE10-Inhibitor Complex, PDB code: 3qpn was solved by J.Pandit, E.S.Marr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.43 / 2.00
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 120.672, 120.672, 82.647, 90.00, 90.00, 120.00
R / Rfree (%) 21.4 / 24

Other elements in 3qpn:

The structure of Structure of PDE10-Inhibitor Complex also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of PDE10-Inhibitor Complex (pdb code 3qpn). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Structure of PDE10-Inhibitor Complex, PDB code: 3qpn:

Zinc binding site 1 out of 1 in 3qpn

Go back to Zinc Binding Sites List in 3qpn
Zinc binding site 1 out of 1 in the Structure of PDE10-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of PDE10-Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1

b:24.5
occ:1.00
O A:HOH3 1.7 24.5 1.0
NE2 A:HIS553 2.1 23.8 1.0
OD1 A:ASP664 2.1 13.9 1.0
NE2 A:HIS519 2.2 21.4 1.0
OD2 A:ASP554 2.2 22.2 1.0
CD2 A:HIS553 3.0 22.7 1.0
CD2 A:HIS519 3.1 19.9 1.0
CG A:ASP664 3.1 18.6 1.0
CE1 A:HIS553 3.1 21.8 1.0
CG A:ASP554 3.2 21.5 1.0
CE1 A:HIS519 3.2 19.3 1.0
OD2 A:ASP664 3.3 20.8 1.0
OD1 A:ASP554 3.6 21.3 1.0
MG A:MG2 3.8 31.1 1.0
CD2 A:HIS515 3.8 20.4 1.0
CG A:HIS553 4.2 21.3 1.0
ND1 A:HIS553 4.2 20.8 1.0
CG A:HIS519 4.2 20.6 1.0
ND1 A:HIS519 4.3 17.7 1.0
NE2 A:HIS515 4.3 22.0 1.0
CB A:ASP554 4.4 21.2 1.0
CB A:ASP664 4.4 18.1 1.0
O A:HOH43 4.5 24.4 1.0
CG2 A:VAL523 4.5 16.4 1.0
O A:HOH5 4.6 25.9 1.0
O A:HOH785 4.8 24.2 1.0
CA A:ASP664 4.8 18.2 1.0
O A:ASP664 4.9 19.2 1.0

Reference:

C.J.Helal, Z.Kang, X.Hou, J.Pandit, T.A.Chappie, J.M.Humphrey, E.S.Marr, K.F.Fennell, L.K.Chenard, C.Fox, C.J.Schmidt, R.D.Williams, D.S.Chapin, J.Siuciak, L.Lebel, F.Menniti, J.Cianfrogna, K.R.Fonseca, F.R.Nelson, R.O'connor, M.Macdougall, L.Mcdowell, S.Liras. Use of Structure-Based Design to Discover A Potent, Selective, in Vivo Active Phosphodiesterase 10A Inhibitor Lead Series For the Treatment of Schizophrenia. J.Med.Chem. V. 54 4536 2011.
ISSN: ISSN 0022-2623
PubMed: 21650160
DOI: 10.1021/JM2001508
Page generated: Wed Dec 16 04:45:48 2020

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