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

The structure of Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana), PDB code: 4hhr 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)	47.78 / 1.51
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.935, 101.935, 137.510, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 18.2

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

Iron	(Fe)	1 atom
Calcium	(Ca)	8 atoms

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

Chlorine binding site 1 out of 3 in the Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl711 b:18.1 occ:1.00 OH A:TYR386 3.0 20.6 1.0 NE2 A:HIS318 3.1 11.6 1.0 O A:HOH854 3.2 13.6 1.0 NH2 A:ARG566 3.2 14.1 1.0 NH1 A:ARG566 3.8 16.0 1.0 CD1 A:PHE559 3.8 22.1 1.0 CZ A:TYR386 3.9 16.0 1.0 CZ A:ARG566 3.9 13.6 1.0 CD2 A:HIS318 3.9 10.4 1.0 CE2 A:TYR386 4.0 13.2 1.0 CE1 A:HIS318 4.1 12.7 1.0 CB A:ALA563 4.1 14.6 1.0 CE1 A:PHE559 4.2 20.1 1.0 CZ3 A:TRP322 4.3 12.2 1.0 CH2 A:TRP165 4.4 11.4 1.0 OG1 A:THR323 4.5 13.2 1.0 CG A:PHE559 4.6 14.8 1.0 O A:HOH850 4.9 15.1 1.0 CB A:PHE559 4.9 15.5 1.0 CA A:ALA563 5.0 12.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl712 b:24.7 occ:1.00 OD1 A:ASN591 2.4 25.6 1.0 O A:HOH1648 3.1 24.9 1.0 NE1 A:TRP340 3.1 16.4 1.0 O A:HOH1218 3.2 25.0 1.0 NZ A:LYS316 3.2 14.3 1.0 CG A:ASN591 3.5 22.6 1.0 CA A:ASN591 3.5 15.8 1.0 O A:HOH1129 3.6 25.1 1.0 CE A:LYS316 3.9 13.4 1.0 CB A:ASN591 3.9 17.4 1.0 CE2 A:TRP340 4.1 14.1 1.0 CD1 A:TRP340 4.1 14.7 1.0 CD A:LYS316 4.1 14.0 1.0 OH A:TYR341 4.1 16.6 1.0 CE1 A:TYR341 4.2 15.3 1.0 O A:VAL590 4.2 15.1 1.0 N A:ASN591 4.2 14.3 1.0 CZ2 A:TRP340 4.3 16.0 1.0 CG1 A:VAL590 4.4 13.4 1.0 C A:VAL590 4.4 14.2 1.0 CZ A:PHE577 4.4 20.3 1.0 C A:ASN591 4.5 16.8 1.0 O A:ASN591 4.5 20.0 1.0 CZ A:TYR341 4.5 16.1 1.0 CE2 A:PHE577 4.6 21.1 1.0 ND2 A:ASN591 4.6 30.0 1.0 O A:HOH1226 4.8 28.1 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl713 b:31.1 occ:1.00 O A:HOH1020 3.2 20.6 1.0 ND2 A:ASN228 3.3 18.1 1.0 O A:HOH1259 3.3 35.0 1.0 O A:HOH1626 3.5 43.4 1.0 CG2 A:THR231 3.9 18.5 1.0 OD1 A:ASN228 4.0 19.1 1.0 CG A:ASN228 4.1 16.5 1.0 CD A:LYS230 4.2 37.3 1.0 CB A:LYS230 4.5 21.6 1.0 O A:HOH1553 4.7 29.5 1.0 CG A:LYS230 4.7 26.9 1.0 O A:HOH1088 4.8 33.0 1.0 O A:HOH1552 4.9 33.3 1.0 O A:HOH1082 5.0 22.2 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