Calcium in PDB 4hhs: Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana)

The structure of Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana), PDB code: 4hhs was solved by C.C.Goulah, G.Zhu, M.Koszelak-Rosenblum, M.G.Malkowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.70
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.150, 102.150, 137.565, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 18.7

The structure of Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana) also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Chlorine	(Cl)	3 atoms

The binding sites of Calcium atom in the Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana) (pdb code 4hhs). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana), PDB code: 4hhs:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in the Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana)


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 Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca702 b:11.4 occ:1.00 OD1 A:ASP164 2.3 13.1 1.0 O A:THR216 2.3 11.3 1.0 OD1 A:ASP220 2.4 10.5 1.0 O A:ASP164 2.4 12.0 1.0 OG1 A:THR216 2.4 11.7 1.0 OG A:SER222 2.4 11.7 1.0 O A:TRP218 2.4 11.9 1.0 C A:THR216 3.3 11.9 1.0 CG A:ASP220 3.4 12.4 1.0 C A:ASP164 3.4 11.2 1.0 CG A:ASP164 3.5 12.8 1.0 CB A:SER222 3.5 11.0 1.0 CB A:THR216 3.6 12.1 1.0 C A:TRP218 3.7 11.8 1.0 OD2 A:ASP220 3.8 12.5 1.0 CA A:THR216 3.8 11.7 1.0 N A:THR216 4.0 12.7 1.0 CA A:ASP164 4.0 10.7 1.0 N A:ASP220 4.1 12.2 1.0 N A:SER222 4.1 10.7 1.0 N A:TRP218 4.3 10.9 1.0 CB A:ASP164 4.3 10.9 1.0 C A:PRO217 4.4 11.4 1.0 CA A:SER222 4.4 10.9 1.0 N A:TRP165 4.4 10.4 1.0 N A:PRO217 4.4 12.2 1.0 OD2 A:ASP164 4.5 11.9 1.0 O A:HOH845 4.5 10.4 1.0 CA A:TRP218 4.5 11.3 1.0 CB A:ASP220 4.6 11.4 1.0 N A:TRP219 4.6 11.4 1.0 CA A:PRO217 4.7 11.8 1.0 CA A:TRP165 4.7 10.2 1.0 CA A:ASP220 4.8 11.7 1.0 N A:SER221 4.8 11.1 1.0 CA A:TRP219 4.8 12.2 1.0 CG2 A:THR216 4.8 12.1 1.0 C A:ARG215 4.9 12.7 1.0 O A:PRO217 4.9 10.6 1.0 C A:ASP220 5.0 11.6 1.0 C A:TRP219 5.0 12.3 1.0

Calcium binding site 2 out of 5 in the Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana)


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 Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca703 b:25.0 occ:0.50 OE1 A:GLU521 2.3 24.9 1.0 O A:HOH1198 2.4 16.3 1.0 OE1 A:GLU518 2.4 31.6 1.0 CD A:GLU518 3.4 30.9 1.0 CD A:GLU521 3.5 24.3 1.0 OE2 A:GLU518 3.9 32.9 1.0 O A:HOH1128 4.0 21.3 1.0 CB A:GLU521 4.1 18.8 1.0 OE2 A:GLU521 4.2 24.6 1.0 CG A:GLU521 4.3 21.7 1.0 CG A:GLU518 4.7 27.2 1.0 CA A:GLU518 4.9 23.9 1.0 CB A:GLU518 4.9 25.1 1.0 O A:GLU518 4.9 22.7 1.0

Calcium binding site 3 out of 5 in the Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana)


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 Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca704 b:35.4 occ:1.00 OD2 A:ASP294 2.4 34.5 1.0 OD2 A:ASP296 2.4 28.9 1.0 O A:HOH1065 2.7 29.8 1.0 CG A:ASP294 3.3 36.9 1.0 CG A:ASP296 3.5 30.9 1.0 CB A:ASP296 3.8 31.2 1.0 OD1 A:ASP294 3.9 36.0 1.0 O A:HOH1509 4.2 32.8 1.0 CB A:ASP294 4.2 36.4 1.0 CA A:ASP294 4.3 37.0 1.0 N A:ASP296 4.3 33.0 1.0 OD2 A:ASP295 4.4 41.0 1.0 N A:ASP295 4.5 36.6 1.0 OD1 A:ASP296 4.6 31.1 1.0 C A:ASP294 4.6 36.6 1.0 CA A:ASP296 4.8 31.2 1.0

Calcium binding site 4 out of 5 in the Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana)


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 Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca707 b:37.9 occ:1.00 O A:HOH801 2.3 14.1 1.0 OD2 A:ASP622 2.3 22.2 1.0 O A:HOH1130 2.3 29.1 1.0 O A:HOH925 2.4 21.8 1.0 O A:HOH1212 2.5 24.3 1.0 O A:HOH998 2.7 16.4 1.0 CG A:ASP622 3.4 19.4 1.0 OD1 A:ASP622 3.9 19.7 1.0 CB A:SER410 4.3 19.2 1.0 O A:LEU411 4.4 18.4 1.0 CB A:ASP622 4.5 16.7 1.0 O A:HOH995 4.6 16.8 1.0 ND1 A:HIS445 4.6 16.6 1.0 CA A:SER410 4.7 19.0 1.0 N A:LEU411 4.8 18.8 1.0 O A:HIS445 4.9 13.7 1.0

Calcium binding site 5 out of 5 in the Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana)


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 Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca709 b:48.0 occ:1.00 O A:HOH1505 2.4 32.4 1.0 O A:HOH1254 2.5 21.9 1.0 NZ A:LYS244 4.4 24.9 1.0 OD2 A:ASP233 4.5 21.2 1.0 OD1 A:ASP233 4.5 23.2 1.0 O A:ASP233 4.6 19.6 1.0 CE2 A:TYR238 4.7 21.2 1.0 CG A:ASP233 4.9 21.1 1.0

C.C.Goulah, G.Zhu, M.Koszelak-Rosenblum, M.G.Malkowski. The Crystal Structure of Alpha-Dioxygenase Provides Insight Into Diversity in the Cyclooxygenase-Peroxidase Superfamily. Biochemistry V. 52 1364 2013.
ISSN: ISSN 0006-2960
PubMed: 23373518
DOI: 10.1021/BI400013K