Iron in PDB 7q2a: Crystal Structure of Aphc in Complex with 4-Ethylcatechol

All present enzymatic activity of Crystal Structure of Aphc in Complex with 4-Ethylcatechol:
1.13.11.2;

The structure of Crystal Structure of Aphc in Complex with 4-Ethylcatechol, PDB code: 7q2a was solved by M.Zahn, J.C.Grigg, L.D.Eltis, J.E.Mcgeehan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.19 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	81.58, 119.351, 84.528, 90, 114.56, 90
R / Rfree (%)	17.9 / 20.9

The structure of Crystal Structure of Aphc in Complex with 4-Ethylcatechol also contains other interesting chemical elements:

Calcium

(Ca)

6 atoms

The binding sites of Iron atom in the Crystal Structure of Aphc in Complex with 4-Ethylcatechol (pdb code 7q2a). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Aphc in Complex with 4-Ethylcatechol, PDB code: 7q2a:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Aphc in Complex with 4-Ethylcatechol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Aphc in Complex with 4-Ethylcatechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:30.2 occ:1.00 O02 A:8RU403 2.0 40.8 1.0 OE1 A:GLU268 2.1 27.7 1.0 O01 A:8RU403 2.1 34.3 1.0 NE2 A:HIS217 2.2 23.5 1.0 NE2 A:HIS155 2.2 26.8 1.0 O A:HOH530 2.4 39.4 1.0 C10 A:8RU403 2.9 41.0 1.0 C07 A:8RU403 3.0 36.5 1.0 CE1 A:HIS217 3.1 24.3 1.0 CD A:GLU268 3.1 28.4 1.0 CE1 A:HIS155 3.1 26.9 1.0 CD2 A:HIS217 3.1 21.5 1.0 CD2 A:HIS155 3.2 28.5 1.0 OE2 A:GLU268 3.4 35.1 1.0 NE2 A:HIS200 4.0 35.5 1.0 OH A:TYR258 4.1 25.8 1.0 ND1 A:HIS217 4.2 22.8 1.0 C09 A:8RU403 4.2 37.6 1.0 ND1 A:HIS155 4.2 25.8 1.0 CG A:HIS217 4.2 22.3 1.0 CE1 A:HIS200 4.3 36.6 1.0 C05 A:8RU403 4.3 39.6 1.0 CE1 A:PHE270 4.3 36.5 1.0 CG A:HIS155 4.3 26.4 1.0 CG A:GLU268 4.4 25.1 1.0 ND2 A:ASN157 4.5 29.9 1.0 CE1 A:TYR258 4.5 19.6 1.0 CZ A:PHE270 4.6 37.5 1.0 CB A:GLU268 4.6 22.6 1.0 CB A:ASN157 4.7 28.0 1.0 CZ A:TYR258 4.7 21.7 1.0 CB A:ALA219 4.8 21.5 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Aphc in Complex with 4-Ethylcatechol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Aphc in Complex with 4-Ethylcatechol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:25.5 occ:1.00 O02 B:8RU403 1.9 34.3 1.0 OE1 B:GLU268 2.0 18.7 1.0 NE2 B:HIS217 2.1 20.4 1.0 NE2 B:HIS155 2.2 23.6 1.0 O01 B:8RU403 2.2 29.7 1.0 O B:HOH528 2.2 27.1 1.0 C10 B:8RU403 2.8 35.4 1.0 C07 B:8RU403 2.9 34.8 1.0 CD B:GLU268 3.1 25.7 1.0 CE1 B:HIS155 3.1 26.7 1.0 CD2 B:HIS217 3.1 19.0 1.0 CE1 B:HIS217 3.1 21.5 1.0 CD2 B:HIS155 3.2 24.6 1.0 OE2 B:GLU268 3.5 31.5 1.0 NE2 B:HIS200 4.0 32.0 1.0 C09 B:8RU403 4.1 33.0 1.0 OH B:TYR258 4.1 23.3 1.0 ND1 B:HIS217 4.2 20.9 1.0 CG B:HIS217 4.2 19.2 1.0 ND1 B:HIS155 4.2 24.2 1.0 C05 B:8RU403 4.3 33.9 1.0 CE1 B:HIS200 4.3 33.7 1.0 CG B:HIS155 4.3 23.0 1.0 CG B:GLU268 4.4 20.0 1.0 ND2 B:ASN157 4.5 24.7 1.0 CE1 B:TYR258 4.5 19.7 1.0 CB B:GLU268 4.6 19.1 1.0 CB B:ASN157 4.6 22.2 1.0 CZ B:TYR258 4.7 21.1 1.0 CB B:ALA219 4.7 18.2 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Aphc in Complex with 4-Ethylcatechol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Aphc in Complex with 4-Ethylcatechol within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:28.6 occ:1.00 O02 C:8RU404 1.9 33.1 1.0 OE1 C:GLU268 2.1 25.8 1.0 NE2 C:HIS155 2.2 23.9 1.0 NE2 C:HIS217 2.2 20.8 1.0 O01 C:8RU404 2.2 29.2 1.0 O C:HOH536 2.3 31.9 1.0 C10 C:8RU404 2.9 34.1 1.0 C07 C:8RU404 3.0 32.9 1.0 CE1 C:HIS155 3.0 23.7 1.0 CD C:GLU268 3.1 27.6 1.0 CE1 C:HIS217 3.1 21.4 1.0 CD2 C:HIS217 3.2 20.8 1.0 CD2 C:HIS155 3.2 22.6 1.0 OE2 C:GLU268 3.5 32.9 1.0 NE2 C:HIS200 4.0 32.0 1.0 C09 C:8RU404 4.2 30.7 1.0 OH C:TYR258 4.2 26.5 1.0 ND1 C:HIS155 4.2 23.3 1.0 ND1 C:HIS217 4.2 22.2 1.0 CE1 C:HIS200 4.3 30.9 1.0 CG C:HIS217 4.3 22.4 1.0 CG C:HIS155 4.3 23.8 1.0 CE1 C:PHE270 4.3 36.5 1.0 C05 C:8RU404 4.4 32.6 1.0 CG C:GLU268 4.4 23.6 1.0 ND2 C:ASN157 4.5 28.8 1.0 CZ C:PHE270 4.5 37.7 1.0 CE1 C:TYR258 4.6 23.1 1.0 CB C:GLU268 4.6 21.8 1.0 CB C:ASN157 4.7 28.1 1.0 CB C:ALA219 4.7 19.8 1.0 CZ C:TYR258 4.8 24.4 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Aphc in Complex with 4-Ethylcatechol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Aphc in Complex with 4-Ethylcatechol within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe401 b:30.3 occ:1.00 O02 D:8RU404 2.0 36.3 1.0 OE1 D:GLU268 2.1 24.5 1.0 NE2 D:HIS217 2.1 20.8 1.0 O01 D:8RU404 2.2 33.2 1.0 NE2 D:HIS155 2.2 23.9 1.0 O D:HOH571 2.3 34.5 1.0 C10 D:8RU404 2.9 35.7 1.0 C07 D:8RU404 2.9 37.1 1.0 CE1 D:HIS217 3.1 21.7 1.0 CD D:GLU268 3.1 27.5 1.0 CE1 D:HIS155 3.1 23.9 1.0 CD2 D:HIS217 3.1 23.2 1.0 CD2 D:HIS155 3.3 24.2 1.0 OE2 D:GLU268 3.5 33.5 1.0 NE2 D:HIS200 4.0 31.5 1.0 OH D:TYR258 4.1 24.4 1.0 C09 D:8RU404 4.2 35.3 1.0 ND1 D:HIS217 4.2 22.6 1.0 CG D:HIS217 4.2 22.7 1.0 ND1 D:HIS155 4.3 21.8 1.0 C05 D:8RU404 4.3 35.2 1.0 CE1 D:PHE270 4.3 38.9 1.0 CE1 D:HIS200 4.3 33.5 1.0 CG D:HIS155 4.4 22.6 1.0 CG D:GLU268 4.4 23.6 1.0 ND2 D:ASN157 4.5 28.9 1.0 CE1 D:TYR258 4.5 21.6 1.0 CZ D:PHE270 4.5 37.4 1.0 CB D:GLU268 4.6 22.2 1.0 CB D:ASN157 4.7 28.1 1.0 CZ D:TYR258 4.7 23.5 1.0 CB D:ALA219 4.7 21.4 1.0

L.E.Navas, M.Zahn, H.Bajwa, J.C.Grigg, M.E.Wolf, A.C.K.Chan, M.E.P.Murphy, J.E.Mcgeehan, L.D.Eltis. Characterization of A Phylogenetically Distinct Extradiol Dioxygenase Involved in the Bacterial Catabolism of Lignin-Derived Aromatic Compounds. J.Biol.Chem. V. 298 01871 2022.
ISSN: ESSN 1083-351X
PubMed: 35346686
DOI: 10.1016/J.JBC.2022.101871