Chlorine 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
Calcium	(Ca)	5 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Fatty Acid Alpha-Dioxygenase (Arabidopsis Thaliana), PDB code: 4hhs:
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:Cl705 b:18.8 occ:1.00 OH A:TYR386 2.9 21.2 1.0 NE2 A:HIS318 3.1 9.3 1.0 O A:HOH836 3.2 13.5 1.0 NH2 A:ARG566 3.2 13.3 1.0 CD1 A:PHE559 3.7 18.5 1.0 NH1 A:ARG566 3.8 14.6 1.0 CZ A:TYR386 3.9 19.5 1.0 CZ A:ARG566 4.0 13.4 1.0 CD2 A:HIS318 4.0 9.1 1.0 CE2 A:TYR386 4.0 16.4 1.0 CE1 A:HIS318 4.0 11.1 1.0 CB A:ALA563 4.1 13.6 1.0 CE1 A:PHE559 4.1 18.2 1.0 CZ3 A:TRP322 4.4 11.3 1.0 CH2 A:TRP165 4.4 9.8 1.0 CG A:PHE559 4.5 16.3 1.0 OG1 A:THR323 4.5 11.3 1.0 CB A:PHE559 4.8 15.8 1.0 O A:HOH877 4.9 15.1 1.0 CA A:ALA563 4.9 13.1 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:Cl706 b:25.1 occ:1.00 ND2 A:ASN591 2.5 23.5 1.0 NZ A:LYS316 3.1 13.0 1.0 NE1 A:TRP340 3.1 15.7 1.0 O A:HOH964 3.1 22.2 1.0 O A:HOH1276 3.3 26.7 1.0 CA A:ASN591 3.5 16.9 1.0 O A:HOH973 3.6 25.0 1.0 CG A:ASN591 3.6 21.5 1.0 CE A:LYS316 3.7 12.3 1.0 CB A:ASN591 4.0 17.6 1.0 CE2 A:TRP340 4.0 13.6 1.0 CD1 A:TRP340 4.1 14.1 1.0 OH A:TYR341 4.1 17.8 1.0 CD A:LYS316 4.1 12.2 1.0 CE1 A:TYR341 4.1 15.8 1.0 O A:VAL590 4.2 14.2 1.0 N A:ASN591 4.2 15.3 1.0 CZ2 A:TRP340 4.3 14.7 1.0 C A:VAL590 4.4 14.6 1.0 O A:ASN591 4.4 17.9 1.0 CZ A:TYR341 4.4 16.2 1.0 C A:ASN591 4.4 16.5 1.0 CG1 A:VAL590 4.4 12.7 1.0 CZ A:PHE577 4.5 18.7 1.0 CE2 A:PHE577 4.6 19.2 1.0 OD1 A:ASN591 4.7 28.3 1.0 O A:HOH1117 4.8 25.2 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:Cl708 b:35.7 occ:1.00 O A:HOH1011 3.0 18.5 1.0 ND2 A:ASN228 3.2 18.4 1.0 O A:HOH1230 3.5 43.4 1.0 O A:HOH1460 3.7 43.4 1.0 OD1 A:ASN228 3.9 16.8 1.0 CG2 A:THR231 4.0 17.5 1.0 CG A:ASN228 4.0 16.4 1.0 CD A:LYS230 4.2 30.3 1.0 CB A:LYS230 4.6 20.4 1.0 O A:HOH1387 4.6 33.6 1.0 O A:HOH1352 4.8 30.8 1.0 CG A:LYS230 4.8 24.5 1.0 O A:HOH1264 4.8 32.2 1.0 O A:HOH1461 5.0 38.2 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