Iron in PDB 3ej6: Neurospora Crassa Catalase-3 Crystal Structure

All present enzymatic activity of Neurospora Crassa Catalase-3 Crystal Structure:
1.11.1.6;

The structure of Neurospora Crassa Catalase-3 Crystal Structure, PDB code: 3ej6 was solved by A.Diaz, V.-J.Valdes, E.Rudino-Pinera, E.Horjales, W.Hansberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.67 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	131.835, 154.507, 162.415, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24.2

The binding sites of Iron atom in the Neurospora Crassa Catalase-3 Crystal Structure (pdb code 3ej6). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Neurospora Crassa Catalase-3 Crystal Structure, PDB code: 3ej6:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Neurospora Crassa Catalase-3 Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Neurospora Crassa Catalase-3 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe4000 b:22.6 occ:1.00 FE A:HEM4000 0.0 22.6 1.0 OH A:TYR389 1.8 23.1 1.0 NA A:HEM4000 2.1 22.6 1.0 NC A:HEM4000 2.1 22.6 1.0 NB A:HEM4000 2.1 22.7 1.0 ND A:HEM4000 2.1 22.6 1.0 O A:HOH5245 2.2 27.4 1.0 CZ A:TYR389 3.0 23.1 1.0 C4D A:HEM4000 3.1 22.6 1.0 C1A A:HEM4000 3.1 22.5 1.0 C4C A:HEM4000 3.1 22.6 1.0 C1C A:HEM4000 3.1 22.7 1.0 C1D A:HEM4000 3.1 22.6 1.0 C4A A:HEM4000 3.1 22.6 1.0 C4B A:HEM4000 3.1 22.6 1.0 C1B A:HEM4000 3.1 22.7 1.0 CHA A:HEM4000 3.4 22.6 1.0 CHC A:HEM4000 3.4 22.6 1.0 CHD A:HEM4000 3.4 22.6 1.0 CHB A:HEM4000 3.5 22.6 1.0 CE1 A:TYR389 3.7 23.0 1.0 CE2 A:TYR389 4.0 23.0 1.0 O A:HOH5092 4.3 21.5 1.0 C3D A:HEM4000 4.3 22.6 1.0 C2A A:HEM4000 4.3 22.6 1.0 C2C A:HEM4000 4.3 22.7 1.0 C3C A:HEM4000 4.3 22.7 1.0 C3A A:HEM4000 4.3 22.6 1.0 C2D A:HEM4000 4.3 22.6 1.0 C3B A:HEM4000 4.3 22.7 1.0 C2B A:HEM4000 4.3 22.7 1.0 NH2 A:ARG385 4.4 22.8 1.0 NE A:ARG385 4.4 23.0 1.0 CG2 A:VAL101 4.4 23.0 1.0 CZ A:PHE188 4.5 22.8 1.0 CD2 A:HIS102 4.7 22.9 1.0 CZ A:ARG385 4.8 22.8 1.0 NE2 A:HIS102 4.8 22.9 1.0 CE1 A:PHE188 4.9 22.9 1.0 CD1 A:TYR389 5.0 23.1 1.0

Iron binding site 2 out of 4 in the Neurospora Crassa Catalase-3 Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Neurospora Crassa Catalase-3 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe4001 b:22.6 occ:1.00 FE B:HEM4001 0.0 22.6 1.0 OH B:TYR389 1.9 23.5 1.0 NA B:HEM4001 2.0 22.6 1.0 NC B:HEM4001 2.1 22.8 1.0 NB B:HEM4001 2.1 22.7 1.0 ND B:HEM4001 2.1 22.6 1.0 CZ B:TYR389 3.0 23.3 1.0 C1A B:HEM4001 3.0 22.7 1.0 C4D B:HEM4001 3.1 22.6 1.0 C1C B:HEM4001 3.1 22.7 1.0 C4A B:HEM4001 3.1 22.7 1.0 C4B B:HEM4001 3.1 22.7 1.0 C4C B:HEM4001 3.1 22.8 1.0 C1D B:HEM4001 3.1 22.6 1.0 C1B B:HEM4001 3.1 22.7 1.0 CHA B:HEM4001 3.4 22.6 1.0 CHC B:HEM4001 3.4 22.8 1.0 CHD B:HEM4001 3.5 22.7 1.0 CHB B:HEM4001 3.5 22.7 1.0 O B:HOH5187 3.6 15.4 0.7 CE1 B:TYR389 3.8 23.1 1.0 CE2 B:TYR389 3.9 23.2 1.0 C2A B:HEM4001 4.3 22.7 1.0 C3A B:HEM4001 4.3 22.6 1.0 C3D B:HEM4001 4.3 22.5 1.0 C2C B:HEM4001 4.3 22.8 1.0 C3C B:HEM4001 4.3 22.8 1.0 C3B B:HEM4001 4.3 22.7 1.0 C2B B:HEM4001 4.3 22.7 1.0 C2D B:HEM4001 4.3 22.5 1.0 NH2 B:ARG385 4.3 23.4 1.0 NE B:ARG385 4.4 23.3 1.0 CG2 B:VAL101 4.4 23.1 1.0 CZ B:PHE188 4.5 23.0 1.0 CZ B:ARG385 4.7 23.3 1.0 CD2 B:HIS102 4.8 23.1 1.0 NE2 B:HIS102 4.8 23.1 1.0 CE1 B:PHE188 4.9 23.0 1.0

Iron binding site 3 out of 4 in the Neurospora Crassa Catalase-3 Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Neurospora Crassa Catalase-3 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe4002 b:22.9 occ:1.00 FE C:HEM4002 0.0 22.9 1.0 OH C:TYR389 1.9 22.6 1.0 NC C:HEM4002 2.1 22.9 1.0 NA C:HEM4002 2.1 22.9 1.0 NB C:HEM4002 2.1 22.9 1.0 ND C:HEM4002 2.1 22.9 1.0 CZ C:TYR389 3.0 22.7 1.0 C4D C:HEM4002 3.1 22.9 1.0 C1A C:HEM4002 3.1 22.9 1.0 C4C C:HEM4002 3.1 22.9 1.0 C1C C:HEM4002 3.1 22.9 1.0 C1D C:HEM4002 3.1 22.9 1.0 C4B C:HEM4002 3.1 22.8 1.0 C4A C:HEM4002 3.1 22.9 1.0 C1B C:HEM4002 3.1 22.9 1.0 CHA C:HEM4002 3.4 22.9 1.0 CHC C:HEM4002 3.4 22.9 1.0 CHD C:HEM4002 3.4 22.9 1.0 CHB C:HEM4002 3.5 22.9 1.0 CE1 C:TYR389 3.8 22.6 1.0 O C:HOH5213 3.8 14.2 0.7 CE2 C:TYR389 3.9 22.7 1.0 NE C:ARG385 4.3 22.9 1.0 C3D C:HEM4002 4.3 22.9 1.0 C2C C:HEM4002 4.3 23.0 1.0 C3C C:HEM4002 4.3 23.0 1.0 C2A C:HEM4002 4.3 23.0 1.0 C2D C:HEM4002 4.3 22.8 1.0 C3A C:HEM4002 4.3 22.9 1.0 C3B C:HEM4002 4.3 22.8 1.0 C2B C:HEM4002 4.3 22.8 1.0 NH2 C:ARG385 4.4 22.8 1.0 CG2 C:VAL101 4.5 22.8 1.0 CZ C:PHE188 4.6 23.2 1.0 CZ C:ARG385 4.8 22.9 1.0 CD2 C:HIS102 4.8 23.0 1.0 NE2 C:HIS102 4.8 22.9 1.0

Iron binding site 4 out of 4 in the Neurospora Crassa Catalase-3 Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Neurospora Crassa Catalase-3 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe4003 b:22.3 occ:1.00 FE D:HEM4003 0.0 22.3 1.0 OH D:TYR389 1.9 22.2 1.0 NA D:HEM4003 2.1 22.2 1.0 NC D:HEM4003 2.1 22.3 1.0 ND D:HEM4003 2.1 22.3 1.0 NB D:HEM4003 2.1 22.2 1.0 C4B D:HEM4003 3.0 22.2 1.0 C4D D:HEM4003 3.1 22.4 1.0 CZ D:TYR389 3.1 22.6 1.0 C1A D:HEM4003 3.1 22.2 1.0 C1B D:HEM4003 3.1 22.2 1.0 C1C D:HEM4003 3.1 22.3 1.0 C4A D:HEM4003 3.1 22.2 1.0 C1D D:HEM4003 3.1 22.3 1.0 C4C D:HEM4003 3.1 22.3 1.0 CHA D:HEM4003 3.4 22.3 1.0 CHC D:HEM4003 3.4 22.3 1.0 CHB D:HEM4003 3.5 22.2 1.0 CHD D:HEM4003 3.5 22.2 1.0 CE1 D:TYR389 3.7 22.6 1.0 O D:HOH5175 3.8 16.3 0.7 CE2 D:TYR389 4.0 22.6 1.0 C3B D:HEM4003 4.2 22.2 1.0 C2B D:HEM4003 4.2 22.3 1.0 C2A D:HEM4003 4.3 22.2 1.0 C3D D:HEM4003 4.3 22.4 1.0 C3A D:HEM4003 4.3 22.2 1.0 C2C D:HEM4003 4.3 22.4 1.0 C3C D:HEM4003 4.3 22.3 1.0 C2D D:HEM4003 4.3 22.4 1.0 NE D:ARG385 4.4 23.0 1.0 CZ D:PHE188 4.4 23.6 1.0 CG2 D:VAL101 4.5 22.9 1.0 NH2 D:ARG385 4.5 23.3 1.0 CZ D:ARG385 4.7 23.2 1.0 NE2 D:HIS102 4.8 23.2 1.0 CD2 D:HIS102 4.8 23.2 1.0 CE1 D:PHE188 4.9 23.6 1.0

A.Diaz, V.-J.Valdes, E.Rudino-Pinera, E.Horjales, W.Hansberg. Structure-Function Relationships in Fungal Large-Subunit Catalases J.Mol.Biol. V. 386 218 2008.
ISSN: ISSN 0022-2836
PubMed: 19109972
DOI: 10.1016/J.JMB.2008.12.019