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Chlorine in PDB 5ohj: Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor.

Enzymatic activity of Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor.

All present enzymatic activity of Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor.:
3.1.4.53;

Protein crystallography data

The structure of Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor., PDB code: 5ohj was solved by A.Rizzi, L.Carzaniga, E.Armani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.61 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.270, 55.730, 225.560, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 21.2

Other elements in 5ohj:

The structure of Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor. also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Magnesium (Mg) 2 atoms
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor. (pdb code 5ohj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor., PDB code: 5ohj:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5ohj

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Chlorine binding site 1 out of 4 in the Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl801

b:16.5
occ:1.00
CL A:9VE801 0.0 16.5 1.0
C26 A:9VE801 1.7 15.3 1.0
C27 A:9VE801 2.7 17.8 1.0
C25 A:9VE801 2.7 13.6 1.0
C24 A:9VE801 3.1 14.4 1.0
O2 A:9VE801 3.4 16.4 1.0
O A:HOH784 3.5 23.1 1.0
O3 A:9VE801 3.7 18.1 1.0
CE1 A:PHE586 3.8 15.0 1.0
C9 A:9VE801 3.8 15.1 1.0
CZ A:PHE586 3.9 15.2 1.0
N2 A:9VE801 4.0 17.6 1.0
C13 A:9VE801 4.0 16.1 1.0
C29 A:9VE801 4.0 15.4 1.0
O4 A:9VE801 4.1 16.2 1.0
CE1 A:HIS406 4.2 12.1 1.0
C15 A:9VE801 4.2 16.8 1.0
O A:HOH750 4.3 15.9 1.0
C10 A:9VE801 4.3 14.2 1.0
CD1 A:ILE582 4.4 14.3 1.0
C11 A:9VE801 4.5 15.3 1.0
C28 A:9VE801 4.5 17.5 1.0
C14 A:9VE801 4.6 17.6 1.0
O A:HOH751 4.6 25.4 1.0
NE2 A:HIS406 4.6 12.2 1.0
O A:HOH748 4.7 14.2 1.0
C8 A:9VE801 4.8 13.8 1.0
N1 A:9VE801 4.9 17.2 1.0

Chlorine binding site 2 out of 4 in 5ohj

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Chlorine binding site 2 out of 4 in the Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl801

b:17.7
occ:1.00
CL1 A:9VE801 0.0 17.7 1.0
C29 A:9VE801 1.7 15.4 1.0
C28 A:9VE801 2.7 17.5 1.0
C25 A:9VE801 2.7 13.6 1.0
C24 A:9VE801 3.1 14.4 1.0
O A:HOH737 3.3 11.9 1.0
C9 A:9VE801 3.5 15.1 1.0
OD2 A:ASP564 3.5 13.0 1.0
O A:HOH714 3.6 16.3 1.0
CD2 A:LEU565 3.6 14.3 1.0
O A:HOH760 3.8 13.9 1.0
CG A:ASP564 3.8 11.8 1.0
N2 A:9VE801 3.9 17.6 1.0
C26 A:9VE801 4.0 15.3 1.0
OD1 A:ASP564 4.1 11.0 1.0
O6 A:9VE801 4.2 15.1 1.0
CG A:MET519 4.2 16.3 1.0
O A:ASP564 4.2 12.7 1.0
O A:HOH745 4.2 15.6 1.0
CG A:LEU565 4.3 13.2 1.0
O2 A:9VE801 4.4 16.4 1.0
CB A:ASP564 4.5 11.6 1.0
C27 A:9VE801 4.5 17.8 1.0
C A:ASP564 4.6 11.8 1.0
C8 A:9VE801 4.6 13.8 1.0
C10 A:9VE801 4.6 14.2 1.0
C30 A:9VE801 4.8 14.7 1.0
SD A:MET519 4.9 19.0 1.0
O A:THR517 4.9 13.4 1.0
O7 A:9VE801 5.0 35.5 1.0

Chlorine binding site 3 out of 4 in 5ohj

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Chlorine binding site 3 out of 4 in the Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl801

b:20.7
occ:1.00
CL B:9VE801 0.0 20.7 1.0
C26 B:9VE801 1.7 18.8 1.0
C27 B:9VE801 2.7 19.4 1.0
C25 B:9VE801 2.7 19.1 1.0
C24 B:9VE801 3.1 18.6 1.0
O2 B:9VE801 3.4 18.3 1.0
O B:HOH750 3.6 23.9 1.0
O3 B:9VE801 3.7 26.0 1.0
CE1 B:PHE586 3.8 16.4 1.0
C9 B:9VE801 3.9 18.3 1.0
CZ B:PHE586 4.0 16.5 1.0
N2 B:9VE801 4.0 20.4 1.0
C29 B:9VE801 4.0 18.1 1.0
C13 B:9VE801 4.1 23.7 1.0
CE1 B:HIS406 4.1 15.5 1.0
O4 B:9VE801 4.2 21.1 1.0
C15 B:9VE801 4.3 25.3 1.0
C10 B:9VE801 4.3 21.1 1.0
O B:HOH749 4.3 17.7 1.0
CD1 B:ILE582 4.4 14.4 1.0
O B:HOH723 4.5 34.4 1.0
C28 B:9VE801 4.5 20.2 1.0
C11 B:9VE801 4.5 21.9 1.0
NE2 B:HIS406 4.7 14.3 1.0
C14 B:9VE801 4.7 25.8 1.0
O B:HOH748 4.7 18.0 1.0
C8 B:9VE801 4.9 17.0 1.0

Chlorine binding site 4 out of 4 in 5ohj

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Chlorine binding site 4 out of 4 in the Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Phosphodiesterase 4B Catalytic Domain in Complex with A Pyrrolidinyl Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl801

b:20.1
occ:1.00
CL1 B:9VE801 0.0 20.1 1.0
C29 B:9VE801 1.7 18.1 1.0
C28 B:9VE801 2.6 20.2 1.0
C25 B:9VE801 2.7 19.1 1.0
C24 B:9VE801 3.1 18.6 1.0
O B:HOH725 3.3 14.4 1.0
OD2 B:ASP564 3.4 14.0 1.0
C9 B:9VE801 3.6 18.3 1.0
O B:HOH702 3.6 20.9 1.0
CD2 B:LEU565 3.7 15.5 1.0
CG B:ASP564 3.7 13.4 1.0
O B:HOH706 3.7 16.2 1.0
N2 B:9VE801 3.9 20.4 1.0
C26 B:9VE801 4.0 18.8 1.0
OD1 B:ASP564 4.1 13.6 1.0
O B:HOH752 4.1 17.8 1.0
O6 B:9VE801 4.2 20.9 1.0
O B:ASP564 4.2 14.9 1.0
CG B:MET519 4.3 17.7 1.0
CG B:LEU565 4.3 13.4 1.0
O2 B:9VE801 4.4 18.3 1.0
CB B:ASP564 4.4 13.4 1.0
C27 B:9VE801 4.4 19.4 1.0
C B:ASP564 4.5 13.4 1.0
C10 B:9VE801 4.7 21.1 1.0
C8 B:9VE801 4.7 17.0 1.0
SD B:MET519 4.8 21.8 1.0
C30 B:9VE801 4.9 17.5 1.0
O B:THR517 4.9 15.8 1.0
O B:HOH748 4.9 18.0 1.0
O7 B:9VE801 5.0 25.1 1.0

Reference:

L.Carzaniga, G.Amari, A.Rizzi, C.Capaldi, R.De Fanti, E.Ghidini, G.Villetti, C.Carnini, N.Moretto, F.Facchinetti, P.Caruso, G.Marchini, L.Battipaglia, R.Patacchini, V.Cenacchi, R.Volta, F.Amadei, A.Pappani, S.Capacchi, V.Bagnacani, M.Delcanale, P.Puccini, S.Catinella, M.Civelli, E.Armani. Discovery and Optimization of Thiazolidinyl and Pyrrolidinyl Derivatives As Inhaled PDE4 Inhibitors For Respiratory Diseases. J. Med. Chem. V. 60 10026 2017.
ISSN: ISSN 1520-4804
PubMed: 29200281
DOI: 10.1021/ACS.JMEDCHEM.7B01044
Page generated: Sat Jul 12 06:45:20 2025

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