Iron in PDB 4jjj: The Structure of T. Fusca GH48 D224N Mutant

All present enzymatic activity of The Structure of T. Fusca GH48 D224N Mutant:
3.2.1.91;

The structure of The Structure of T. Fusca GH48 D224N Mutant, PDB code: 4jjj was solved by P.M.Alahuhta, V.V.Lunin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.458, 88.494, 66.753, 90.00, 113.72, 90.00
R / Rfree (%)	12.1 / 16.4

The structure of The Structure of T. Fusca GH48 D224N Mutant also contains other interesting chemical elements:

Zinc	(Zn)	22 atoms
Calcium	(Ca)	4 atoms
Sodium	(Na)	3 atoms

The binding sites of Iron atom in the The Structure of T. Fusca GH48 D224N Mutant (pdb code 4jjj). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 5 binding sites of Iron where determined in the The Structure of T. Fusca GH48 D224N Mutant, PDB code: 4jjj:
Jump to Iron binding site number: 1; 2; 3; 4; 5;

Iron binding site 1 out of 5 in the The Structure of T. Fusca GH48 D224N Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Structure of T. Fusca GH48 D224N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe711 b:9.7 occ:0.80 O A:HOH1083 2.0 20.8 1.0 O A:HOH995 2.0 15.6 0.8 O A:HOH1093 2.1 19.3 1.0 O A:HOH1033 2.1 14.4 1.0 NE2 A:HIS197 2.2 15.2 1.0 O A:HOH990 2.3 17.3 1.0 CE1 A:HIS197 3.1 16.5 1.0 CD2 A:HIS197 3.2 15.2 1.0 ND1 A:HIS197 4.2 15.1 1.0 O A:HOH1641 4.3 18.6 0.5 O A:HOH1826 4.3 32.5 1.0 O A:HOH1198 4.3 37.3 1.0 O A:GLY162 4.3 16.6 1.0 O A:GLY157 4.3 10.8 1.0 CG A:HIS197 4.3 15.4 1.0 O A:HOH1641 4.4 24.9 0.5 CG2 A:THR196 4.5 12.1 1.0 CB A:PRO573 4.5 9.6 1.0 O A:PRO573 4.6 12.6 1.0 CA A:GLY164 4.7 12.2 1.0 CA A:PRO573 4.8 10.1 1.0 O A:HOH1636 4.8 23.1 0.5

Iron binding site 2 out of 5 in the The Structure of T. Fusca GH48 D224N Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Structure of T. Fusca GH48 D224N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe712 b:19.9 occ:0.50 FE A:FE712 0.0 19.9 0.5 FE A:FE712 1.4 29.2 0.5 O A:HOH1923 2.0 22.9 0.5 O A:HOH1890 2.0 29.8 0.5 O A:HOH1924 2.0 27.3 0.5 NE2 A:HIS451 2.2 10.4 1.0 CE1 A:HIS451 3.1 10.6 1.0 O A:HOH994 3.1 11.1 0.5 O A:HOH1926 3.1 8.3 0.5 O A:HOH1904 3.3 12.4 0.5 O A:HOH1925 3.3 14.8 0.5 CD2 A:HIS451 3.3 10.9 1.0 O A:HOH1078 3.4 15.4 0.5 O A:HOH925 3.5 17.9 1.0 O A:HOH975 3.6 9.9 0.5 O A:HOH1078 3.7 23.1 0.5 O A:HOH961 4.2 11.3 1.0 ND1 A:HIS451 4.2 9.2 1.0 CG A:HIS451 4.4 8.4 1.0 O A:HOH976 4.8 18.9 1.0 O A:HOH1076 4.8 25.4 1.0

Iron binding site 3 out of 5 in the The Structure of T. Fusca GH48 D224N Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The Structure of T. Fusca GH48 D224N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe712 b:29.2 occ:0.50 FE A:FE712 0.0 29.2 0.5 FE A:FE712 1.4 19.9 0.5 O A:HOH1923 1.9 22.9 0.5 O A:HOH994 2.0 11.1 0.5 NE2 A:HIS451 2.3 10.4 1.0 O A:HOH1925 2.4 14.8 0.5 O A:HOH1904 2.5 12.4 0.5 O A:HOH1926 2.5 8.3 0.5 CD2 A:HIS451 2.9 10.9 1.0 O A:HOH1924 3.0 27.3 0.5 O A:HOH1078 3.2 15.4 0.5 O A:HOH1890 3.2 29.8 0.5 CE1 A:HIS451 3.5 10.6 1.0 O A:HOH925 3.8 17.9 1.0 O A:HOH904 3.8 11.1 1.0 O A:HOH1078 4.1 23.1 0.5 CG A:HIS451 4.2 8.4 1.0 ND1 A:HIS451 4.4 9.2 1.0 O A:HOH961 4.4 11.3 1.0 OH A:TYR495 4.5 9.3 1.0 O A:HOH975 4.8 9.9 0.5 O A:HOH1157 4.8 21.5 1.0

Iron binding site 4 out of 5 in the The Structure of T. Fusca GH48 D224N Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The Structure of T. Fusca GH48 D224N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe713 b:39.1 occ:0.50 O A:HOH1927 2.0 19.1 0.5 O A:HOH1908 2.0 25.6 0.5 O A:HOH1069 2.0 37.7 1.0 OD1 A:ASP386 2.2 22.4 1.0 O A:HOH1907 2.2 37.8 0.5 O A:HOH1829 2.3 17.1 0.5 CG A:ASP386 3.0 21.9 1.0 O A:HOH1907 3.1 25.1 0.5 OD2 A:ASP386 3.3 28.7 1.0 O A:HOH1404 4.1 32.9 1.0 O A:HOH1874 4.3 28.7 0.5 O A:HOH1855 4.3 37.3 1.0 CB A:ASP386 4.4 14.2 1.0 N A:THR387 4.6 14.2 1.0 OG1 A:THR387 4.8 21.1 1.0 CA A:ASP386 4.9 12.7 1.0 CB A:THR387 4.9 16.1 1.0

Iron binding site 5 out of 5 in the The Structure of T. Fusca GH48 D224N Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of The Structure of T. Fusca GH48 D224N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe714 b:16.4 occ:1.00 O A:HOH1181 2.0 29.0 1.0 O A:HOH1323 2.0 19.5 1.0 O A:HOH1810 2.1 16.1 0.5 O A:HOH1043 2.1 21.2 1.0 O A:HOH1373 2.1 30.9 1.0 O A:HOH1318 2.2 22.3 1.0 OD2 A:ASP254 2.3 15.9 0.5 CG A:ASP254 3.4 14.6 0.5 O A:HOH1063 3.6 37.2 0.5 O A:GLU340 3.8 12.2 0.5 OD1 A:ASP254 3.9 16.8 0.5 OD1 A:ASP344 4.0 23.3 1.0 OD1 A:ASP254 4.2 17.7 0.5 O A:HOH1393 4.2 28.2 1.0 O A:GLN342 4.2 11.9 1.0 O A:PRO339 4.2 12.7 1.0 OG A:SER257 4.2 5.7 0.3 O A:GLU340 4.3 12.3 0.5 C A:GLU340 4.3 12.1 0.5 OG A:SER257 4.4 9.6 0.3 CA A:GLU340 4.4 13.8 0.5 O A:HOH1143 4.4 20.3 1.0 C A:GLU340 4.5 11.3 0.5 OG A:SER257 4.6 8.2 0.3 CB A:ASP254 4.6 13.1 0.5 CA A:ASP254 4.6 11.6 0.5 CA A:ASP254 4.8 12.3 0.5 CB A:SER257 4.8 7.8 0.3 CG A:ASP344 4.8 23.6 1.0 CA A:GLU340 4.9 12.2 0.5 CB A:SER257 4.9 8.3 0.3 CB A:SER257 5.0 6.2 0.3

M.Kostylev, M.Alahuhta, M.Chen, R.Brunecky, M.E.Himmel, V.V.Lunin, J.Brady, D.B.Wilson. CEL48A From Thermobifida Fusca: Structure and Site Directed Mutagenesis of Key Residues. Biotechnol.Bioeng. V. 111 664 2014.
ISSN: ISSN 0006-3592
PubMed: 24264519
DOI: 10.1002/BIT.25139