Calcium in PDB 2opo: Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3

The structure of Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3, PDB code: 2opo was solved by P.Verdino, W.Keller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.75
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.240, 73.874, 68.939, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 24.7

The binding sites of Calcium atom in the Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3 (pdb code 2opo). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3, PDB code: 2opo:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in the Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:19.8 occ:1.00 OD1 A:ASP21 2.2 16.1 1.0 O A:LYS27 2.3 20.8 1.0 OD1 A:ASP25 2.4 15.9 1.0 O A:HOH303 2.4 24.4 1.0 OE1 A:GLU32 2.4 18.4 1.0 OD1 A:ASN23 2.4 19.8 1.0 OE2 A:GLU32 2.4 17.0 1.0 CD A:GLU32 2.8 17.9 1.0 CG A:ASP25 3.2 18.6 1.0 CG A:ASN23 3.3 20.9 1.0 CG A:ASP21 3.4 17.0 1.0 C A:LYS27 3.6 20.5 1.0 OD2 A:ASP25 3.6 20.0 1.0 ND2 A:ASN23 3.8 26.1 1.0 OD2 A:ASP21 4.2 18.7 1.0 N A:ASP25 4.2 17.4 1.0 CG A:GLU32 4.3 18.0 1.0 CB A:ASP21 4.3 18.8 1.0 N A:LYS27 4.3 20.4 1.0 CA A:ASP21 4.3 17.7 1.0 CB A:ASP25 4.4 17.4 1.0 CA A:ILE28 4.4 18.9 1.0 N A:ILE28 4.4 19.4 1.0 N A:ASN23 4.5 17.3 1.0 CA A:LYS27 4.5 21.2 1.0 N A:GLY24 4.5 17.2 1.0 CG A:LYS27 4.6 24.4 1.0 CB A:ASN23 4.6 19.2 1.0 N A:SER29 4.6 19.7 1.0 C A:ASP21 4.6 17.2 1.0 O A:HOH331 4.7 27.5 1.0 CA A:ASP25 4.7 18.2 1.0 N A:GLY26 4.9 18.4 1.0 CA A:ASN23 4.9 17.9 1.0 O A:HOH310 4.9 18.9 1.0 N A:THR22 4.9 17.3 1.0 C A:ASN23 4.9 17.0 1.0

Calcium binding site 2 out of 8 in the Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:19.4 occ:1.00 OD1 A:ASP56 2.2 23.0 1.0 O A:PHE62 2.3 20.0 1.0 OD1 A:ASP60 2.3 22.5 1.0 OD1 A:ASP58 2.4 20.3 1.0 OE1 A:GLU67 2.4 18.5 1.0 O A:HOH304 2.5 23.8 1.0 OE2 A:GLU67 2.5 20.0 1.0 CD A:GLU67 2.8 19.5 1.0 CG A:ASP60 3.2 22.3 1.0 CG A:ASP56 3.3 22.1 1.0 CG A:ASP58 3.4 25.6 1.0 C A:PHE62 3.6 20.1 1.0 OD2 A:ASP60 3.7 26.6 1.0 OD2 A:ASP58 3.8 28.2 1.0 OD2 A:ASP56 4.1 23.8 1.0 CA A:ASP56 4.2 20.6 1.0 CB A:ASP56 4.2 20.9 1.0 N A:ASP60 4.3 19.9 1.0 N A:PHE62 4.3 18.6 1.0 CG A:GLU67 4.3 18.8 1.0 N A:ASP58 4.3 21.9 1.0 CB A:ASP60 4.4 19.9 1.0 C A:ASP56 4.4 21.4 1.0 CA A:ILE63 4.5 19.5 1.0 N A:SER64 4.5 19.6 1.0 N A:ILE63 4.5 19.1 1.0 CA A:PHE62 4.5 19.3 1.0 CB A:ASP58 4.6 21.0 1.0 N A:GLY59 4.6 21.4 1.0 N A:THR57 4.6 21.3 1.0 O A:HOH367 4.7 18.0 0.3 CA A:ASP60 4.7 20.6 1.0 CA A:ASP58 4.8 21.5 1.0 N A:GLY61 4.8 20.5 1.0 O A:HOH354 4.9 30.1 1.0 O A:HOH335 4.9 36.2 1.0 O A:ASP56 4.9 19.9 1.0 C A:ASP58 4.9 22.1 1.0 C A:ILE63 4.9 19.5 1.0 C A:ASP60 5.0 20.9 1.0

Calcium binding site 3 out of 8 in the Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca303 b:17.8 occ:1.00 OD1 B:ASP21 2.2 26.9 1.0 O B:LYS27 2.2 24.5 1.0 OD1 B:ASN23 2.3 28.9 1.0 O B:HOH405 2.4 19.6 1.0 OE1 B:GLU32 2.4 24.8 1.0 OD1 B:ASP25 2.5 27.1 1.0 OE2 B:GLU32 2.6 27.1 1.0 CD B:GLU32 2.9 23.9 1.0 CG B:ASP25 3.3 33.7 1.0 CG B:ASN23 3.4 34.9 1.0 CG B:ASP21 3.4 27.5 1.0 C B:LYS27 3.5 24.4 1.0 OD2 B:ASP25 3.6 32.3 1.0 ND2 B:ASN23 4.0 33.4 1.0 N B:LYS27 4.2 25.4 1.0 OD2 B:ASP21 4.2 28.7 1.0 N B:ASP25 4.3 31.2 1.0 CA B:ASP21 4.3 25.2 1.0 CB B:ASP21 4.3 25.9 1.0 CG B:GLU32 4.4 22.3 1.0 CA B:ILE28 4.4 21.2 0.5 N B:ILE28 4.4 22.6 1.0 CA B:LYS27 4.4 25.0 1.0 CA B:ILE28 4.4 21.9 0.5 N B:ASN23 4.4 29.9 1.0 CB B:ASP25 4.5 30.8 1.0 N B:SER29 4.5 21.2 1.0 CB B:ASN23 4.5 32.5 1.0 CG B:LYS27 4.6 31.9 1.0 C B:ASP21 4.6 26.8 1.0 N B:GLY24 4.6 32.1 1.0 CA B:ASP25 4.7 30.3 1.0 O B:HOH451 4.8 25.6 1.0 CA B:ASN23 4.8 32.4 1.0 N B:THR22 4.8 25.2 1.0 N B:GLY26 4.8 26.4 1.0 C B:ASN23 4.9 32.7 1.0 C B:ILE28 4.9 21.1 1.0 O B:HOH464 4.9 22.5 0.5

Calcium binding site 4 out of 8 in the Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca304 b:25.4 occ:1.00 O B:HOH406 2.3 33.6 1.0 OE1 B:GLU67 2.3 23.9 1.0 O B:PHE62 2.3 24.3 1.0 OD1 B:ASP56 2.4 25.0 1.0 OD1 B:ASP60 2.4 30.7 1.0 OD1 B:ASP58 2.4 28.8 1.0 OE2 B:GLU67 2.7 29.0 1.0 CD B:GLU67 2.8 25.4 1.0 CG B:ASP60 3.2 32.3 1.0 CG B:ASP58 3.3 32.5 1.0 CG B:ASP56 3.4 23.4 1.0 C B:PHE62 3.5 24.6 1.0 OD2 B:ASP60 3.7 35.7 1.0 OD2 B:ASP58 3.8 35.0 1.0 CB B:ASP56 4.1 27.3 1.0 N B:ASP60 4.2 32.2 1.0 N B:PHE62 4.2 25.5 1.0 CA B:ASP56 4.2 25.3 1.0 OD2 B:ASP56 4.2 28.0 1.0 CB B:ASP60 4.3 31.8 1.0 CG B:GLU67 4.3 22.3 1.0 CA B:PHE62 4.4 25.4 1.0 N B:ASP58 4.4 28.6 1.0 N B:SER64 4.4 23.0 1.0 N B:ILE63 4.4 24.5 1.0 N B:GLY59 4.5 30.2 1.0 C B:ASP56 4.5 27.8 1.0 CA B:ILE63 4.5 23.5 1.0 CB B:ASP58 4.6 29.7 1.0 CA B:ASP60 4.6 32.0 1.0 N B:GLY61 4.7 30.3 1.0 CB B:PHE62 4.7 25.3 1.0 N B:THR57 4.8 25.3 1.0 CA B:ASP58 4.8 29.7 1.0 C B:ASP58 4.8 30.4 1.0 O B:HOH431 4.9 45.9 1.0 OG B:SER64 4.9 23.4 1.0 C B:ILE63 4.9 23.8 1.0 C B:ASP60 5.0 31.5 1.0 O B:HOH430 5.0 52.4 1.0

Calcium binding site 5 out of 8 in the Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca305 b:17.8 occ:1.00 OD1 C:ASP21 2.3 27.8 1.0 O C:LYS27 2.3 24.3 1.0 O C:HOH404 2.4 20.1 1.0 OD1 C:ASP25 2.4 27.2 1.0 OD1 C:ASN23 2.4 26.6 1.0 OE1 C:GLU32 2.5 21.7 1.0 OE2 C:GLU32 2.6 22.6 1.0 CD C:GLU32 2.9 24.5 1.0 CG C:ASP25 3.3 31.3 1.0 CG C:ASP21 3.4 26.3 1.0 C C:LYS27 3.5 24.4 1.0 CG C:ASN23 3.6 31.7 1.0 OD2 C:ASP25 3.6 32.1 1.0 N C:LYS27 4.2 28.3 1.0 CA C:ASP21 4.2 24.2 1.0 CB C:ASP21 4.2 23.6 1.0 OD2 C:ASP21 4.2 28.5 1.0 ND2 C:ASN23 4.3 34.8 1.0 N C:ASP25 4.3 31.1 1.0 CG C:GLU32 4.3 19.9 1.0 CA C:LYS27 4.4 27.1 1.0 CA C:ILE28 4.4 21.5 1.0 N C:ILE28 4.4 22.9 1.0 CG C:LYS27 4.4 33.8 1.0 C C:ASP21 4.5 25.3 1.0 N C:ASN23 4.5 27.2 1.0 N C:GLY24 4.5 30.8 1.0 CB C:ASP25 4.5 31.1 1.0 CB C:ASN23 4.6 29.6 1.0 N C:SER29 4.7 19.2 1.0 O C:HOH412 4.8 22.4 1.0 N C:THR22 4.8 24.9 1.0 CA C:ASP25 4.8 32.2 1.0 N C:GLY26 4.8 31.1 1.0 CB C:LYS27 4.9 28.7 1.0 CA C:ASN23 4.9 28.9 1.0 O C:HOH484 4.9 44.8 1.0 C C:ASN23 5.0 29.8 1.0 O C:ASP21 5.0 24.1 1.0

Calcium binding site 6 out of 8 in the Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca306 b:17.1 occ:1.00 OD1 C:ASP60 2.3 24.5 1.0 O C:PHE62 2.3 23.6 1.0 O C:HOH405 2.4 23.3 1.0 OD1 C:ASP56 2.4 24.4 1.0 OD1 C:ASP58 2.4 25.9 1.0 OE1 C:GLU67 2.4 22.7 1.0 OE2 C:GLU67 2.5 24.7 1.0 CD C:GLU67 2.8 22.9 1.0 CG C:ASP60 3.2 27.9 1.0 CG C:ASP58 3.3 28.0 1.0 CG C:ASP56 3.5 22.7 1.0 C C:PHE62 3.5 21.6 1.0 OD2 C:ASP60 3.7 28.1 1.0 OD2 C:ASP58 3.7 29.4 1.0 OD2 C:ASP56 4.2 24.6 1.0 CA C:ASP56 4.2 24.2 1.0 N C:PHE62 4.3 22.3 1.0 CB C:ASP56 4.3 24.2 1.0 N C:ASP60 4.3 23.6 1.0 CG C:GLU67 4.3 20.8 1.0 CB C:ASP60 4.4 24.1 1.0 N C:ASP58 4.4 27.2 1.0 CA C:PHE62 4.4 23.1 1.0 N C:ILE63 4.5 20.9 1.0 N C:SER64 4.5 19.4 1.0 CA C:ILE63 4.5 20.4 1.0 C C:ASP56 4.5 25.0 1.0 CB C:ASP58 4.6 27.5 1.0 O C:HOH437 4.6 29.3 1.0 N C:THR57 4.7 25.3 1.0 N C:GLY59 4.7 25.1 1.0 CA C:ASP60 4.7 23.5 1.0 CA C:ASP58 4.8 27.1 1.0 CB C:PHE62 4.9 22.9 1.0 O C:HOH407 4.9 26.8 1.0 N C:GLY61 4.9 22.9 1.0 C C:ASP58 4.9 27.6 1.0

Calcium binding site 7 out of 8 in the Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca307 b:19.5 occ:1.00 OD1 D:ASP21 2.2 25.2 1.0 O D:LYS27 2.3 24.9 1.0 OD1 D:ASN23 2.4 26.6 1.0 OD1 D:ASP25 2.4 24.3 1.0 OE1 D:GLU32 2.4 22.8 1.0 O D:HOH309 2.5 24.8 1.0 OE2 D:GLU32 2.6 25.1 1.0 CD D:GLU32 2.8 25.4 1.0 CG D:ASP25 3.2 30.7 1.0 CG D:ASP21 3.3 26.5 1.0 CG D:ASN23 3.4 32.7 1.0 C D:LYS27 3.5 23.0 1.0 OD2 D:ASP25 3.6 33.2 1.0 ND2 D:ASN23 4.0 33.0 1.0 OD2 D:ASP21 4.2 25.5 1.0 CA D:ASP21 4.2 27.4 1.0 N D:ASP25 4.2 30.5 1.0 N D:LYS27 4.3 22.5 1.0 CB D:ASP21 4.3 26.6 1.0 N D:ASN23 4.3 32.4 1.0 CB D:ASP25 4.3 29.9 1.0 CG D:GLU32 4.4 24.7 1.0 CA D:ILE28 4.4 21.3 0.5 CA D:ILE28 4.4 20.8 0.5 N D:ILE28 4.4 22.4 1.0 N D:SER29 4.4 22.8 1.0 C D:ASP21 4.4 27.9 1.0 CA D:LYS27 4.5 23.6 1.0 N D:THR22 4.5 29.3 1.0 CB D:ASN23 4.5 32.6 1.0 N D:GLY24 4.5 32.4 1.0 CA D:ASP25 4.7 29.1 1.0 CA D:ASN23 4.7 33.4 1.0 CG D:LYS27 4.7 30.3 1.0 C D:ASN23 4.8 32.4 1.0 N D:GLY26 4.8 25.9 1.0 O D:HOH323 4.8 29.5 1.0 C D:ILE28 4.9 21.0 1.0 O D:HOH365 4.9 17.1 0.5 C D:ASP25 5.0 29.3 1.0 CB D:SER29 5.0 23.7 1.0 O D:HOH365 5.0 24.9 0.5

Calcium binding site 8 out of 8 in the Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Crystal Structure of the Calcium-Binding Pollen Allergen Che A 3 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca308 b:21.6 occ:1.00 O D:HOH310 2.2 29.5 1.0 OD1 D:ASP56 2.2 25.4 1.0 OD1 D:ASP58 2.3 25.1 1.0 O D:PHE62 2.4 24.9 1.0 OD1 D:ASP60 2.4 26.5 1.0 OE1 D:GLU67 2.4 25.4 1.0 OE2 D:GLU67 2.5 24.8 1.0 CD D:GLU67 2.8 23.5 1.0 CG D:ASP60 3.2 29.4 1.0 CG D:ASP56 3.3 29.7 1.0 CG D:ASP58 3.3 33.5 1.0 C D:PHE62 3.6 24.9 1.0 OD2 D:ASP60 3.6 28.8 1.0 OD2 D:ASP58 3.8 35.9 1.0 CB D:ASP56 4.1 29.1 1.0 OD2 D:ASP56 4.1 29.6 1.0 N D:ASP60 4.2 28.9 1.0 CA D:ASP56 4.2 29.0 1.0 N D:PHE62 4.3 25.4 1.0 CB D:ASP60 4.3 28.3 1.0 CG D:GLU67 4.3 22.3 1.0 N D:ASP58 4.4 33.1 1.0 N D:SER64 4.4 24.1 1.0 CA D:PHE62 4.4 24.8 1.0 N D:ILE63 4.5 24.1 1.0 C D:ASP56 4.5 30.3 1.0 CA D:ILE63 4.5 22.5 1.0 CB D:ASP58 4.5 32.1 1.0 CA D:ASP60 4.6 27.9 1.0 N D:GLY59 4.6 30.8 1.0 CB D:PHE62 4.7 25.4 1.0 CA D:ASP58 4.7 32.4 1.0 N D:THR57 4.8 31.0 1.0 N D:GLY61 4.8 25.4 1.0 C D:ASP58 4.8 32.3 1.0 C D:ASP60 4.9 26.5 1.0 O D:HOH351 4.9 46.0 1.0 C D:ILE63 4.9 22.8 1.0 O D:HOH329 4.9 35.3 1.0 OG D:SER64 4.9 22.7 1.0 CB D:SER64 5.0 25.4 1.0 O D:HOH322 5.0 43.5 1.0 O D:ASP56 5.0 29.1 1.0

P.Verdino, R.Barderas, M.Villalba, K.Westritschnig, R.Valenta, R.Rodriguez, W.Keller. Three-Dimensional Structure of the Cross-Reactive Pollen Allergen Che A 3: Visualizing Cross-Reactivity on the Molecular Surfaces of Weed, Grass, and Tree Pollen Allergens. J.Immunol. V. 180 2313 2008.
ISSN: ISSN 0022-1767
PubMed: 18250440