Iron in PDB 6nsy: X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy)

All present enzymatic activity of X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy):
1.11.1.6;

The structure of X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy), PDB code: 6nsy was solved by A.Zarate-Romero, E.Rudino-Pinera, V.Stojanoff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.60 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	131.100, 154.500, 160.900, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 20.2

The binding sites of Iron atom in the X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy) (pdb code 6nsy). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy), PDB code: 6nsy:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:10.7 occ:1.00 FE A:HEM801 0.0 10.7 1.0 NA A:HEM801 2.0 5.0 1.0 NC A:HEM801 2.0 13.2 1.0 NB A:HEM801 2.1 9.0 1.0 ND A:HEM801 2.1 6.0 1.0 OH A:TYR389 2.1 11.1 1.0 O A:HOH1308 2.7 23.2 1.0 C1A A:HEM801 3.0 6.1 1.0 C4A A:HEM801 3.0 6.2 1.0 C1C A:HEM801 3.0 15.2 1.0 C4C A:HEM801 3.0 8.5 1.0 C4B A:HEM801 3.1 9.9 1.0 C1B A:HEM801 3.1 9.1 1.0 C1D A:HEM801 3.1 6.2 1.0 C4D A:HEM801 3.1 7.2 1.0 CZ A:TYR389 3.1 7.7 1.0 CHA A:HEM801 3.4 5.7 1.0 CHC A:HEM801 3.4 7.5 1.0 CHB A:HEM801 3.4 8.3 1.0 CHD A:HEM801 3.4 8.7 1.0 CE2 A:TYR389 3.9 5.6 1.0 CE1 A:TYR389 3.9 5.9 1.0 O A:HOH1051 4.0 10.5 1.0 NE A:ARG385 4.2 7.7 1.0 NH2 A:ARG385 4.2 5.6 1.0 C2A A:HEM801 4.2 6.1 1.0 C3A A:HEM801 4.3 7.2 1.0 C3C A:HEM801 4.3 10.5 1.0 C2C A:HEM801 4.3 10.1 1.0 C3B A:HEM801 4.3 7.3 1.0 C2B A:HEM801 4.3 9.7 1.0 C2D A:HEM801 4.3 7.6 1.0 C3D A:HEM801 4.3 4.1 1.0 CG2 A:VAL101 4.5 4.9 1.0 CZ A:PHE188 4.5 9.0 1.0 NE2 A:HIS102 4.6 8.9 1.0 CZ A:ARG385 4.6 6.5 1.0 CD2 A:HIS102 4.7 4.8 1.0

Iron binding site 2 out of 4 in the X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe801 b:8.8 occ:1.00 FE B:HEM801 0.0 8.8 1.0 NA B:HEM801 2.0 11.1 1.0 NB B:HEM801 2.0 13.6 1.0 NC B:HEM801 2.0 6.7 1.0 ND B:HEM801 2.1 9.4 1.0 OH B:TYR389 2.2 9.5 1.0 O B:HOH1286 2.8 19.9 1.0 C4A B:HEM801 3.0 11.3 1.0 C1B B:HEM801 3.0 12.0 1.0 C4B B:HEM801 3.1 9.0 1.0 C1A B:HEM801 3.1 10.2 1.0 C4C B:HEM801 3.1 8.2 1.0 C1C B:HEM801 3.1 8.9 1.0 C1D B:HEM801 3.1 4.4 1.0 C4D B:HEM801 3.1 10.1 1.0 CZ B:TYR389 3.2 9.8 1.0 CHB B:HEM801 3.4 9.7 1.0 CHC B:HEM801 3.4 9.1 1.0 CHD B:HEM801 3.4 4.9 1.0 CHA B:HEM801 3.5 7.3 1.0 CE1 B:TYR389 3.9 7.3 1.0 CE2 B:TYR389 4.0 7.0 1.0 O B:HOH1142 4.1 15.8 1.0 NE B:ARG385 4.2 9.0 1.0 C3A B:HEM801 4.2 6.0 1.0 C2B B:HEM801 4.2 11.2 1.0 C2A B:HEM801 4.3 6.2 1.0 C3B B:HEM801 4.3 10.5 1.0 C3C B:HEM801 4.3 8.4 1.0 C2C B:HEM801 4.3 9.5 1.0 C2D B:HEM801 4.3 11.0 1.0 NH2 B:ARG385 4.3 13.0 1.0 C3D B:HEM801 4.3 4.3 1.0 CZ B:PHE188 4.5 5.2 1.0 CG2 B:VAL101 4.5 3.3 1.0 NE2 B:HIS102 4.5 8.2 1.0 CD2 B:HIS102 4.6 6.9 1.0 CZ B:ARG385 4.7 13.4 1.0

Iron binding site 3 out of 4 in the X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe801 b:8.6 occ:1.00 FE C:HEM801 0.0 8.6 1.0 O C:O811 1.8 8.6 0.6 NA C:HEM801 2.0 10.2 1.0 NC C:HEM801 2.0 6.9 1.0 ND C:HEM801 2.0 5.6 1.0 NB C:HEM801 2.1 7.3 1.0 OH C:TYR389 2.2 6.8 1.0 C4B C:HEM801 3.1 5.9 1.0 C1C C:HEM801 3.1 9.0 1.0 C4A C:HEM801 3.1 8.9 1.0 C1A C:HEM801 3.1 6.6 1.0 C1D C:HEM801 3.1 8.7 1.0 C4C C:HEM801 3.1 7.4 1.0 C1B C:HEM801 3.1 5.7 1.0 C4D C:HEM801 3.1 6.3 1.0 CZ C:TYR389 3.2 11.0 1.0 CHC C:HEM801 3.4 3.2 1.0 CHB C:HEM801 3.4 4.9 1.0 CHA C:HEM801 3.4 5.6 1.0 CHD C:HEM801 3.4 4.1 1.0 O C:HOH902 3.8 10.6 1.0 CE1 C:TYR389 3.9 7.5 1.0 CE2 C:TYR389 4.0 7.6 1.0 NE C:ARG385 4.1 9.1 1.0 NH2 C:ARG385 4.2 3.1 1.0 C3A C:HEM801 4.3 7.2 1.0 C3B C:HEM801 4.3 8.3 1.0 C2C C:HEM801 4.3 14.1 1.0 C2D C:HEM801 4.3 7.9 1.0 C2A C:HEM801 4.3 8.6 1.0 C2B C:HEM801 4.3 10.2 1.0 C3C C:HEM801 4.3 8.2 1.0 C3D C:HEM801 4.3 6.6 1.0 CZ C:PHE188 4.4 7.0 1.0 CG2 C:VAL101 4.4 7.5 1.0 CZ C:ARG385 4.6 8.6 1.0 NE2 C:HIS102 4.7 6.7 1.0 CD2 C:HIS102 4.7 6.5 1.0 CE2 C:PHE188 4.9 11.0 1.0

Iron binding site 4 out of 4 in the X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of X-Ray Reduced Catalase 3 From N.Crassa in Cpd I State (0.263 Mgy) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe801 b:9.5 occ:1.00 FE D:HEM801 0.0 9.5 1.0 O D:O808 1.8 9.5 0.6 NC D:HEM801 2.0 5.3 1.0 NA D:HEM801 2.1 3.0 1.0 NB D:HEM801 2.1 7.1 1.0 ND D:HEM801 2.1 8.9 1.0 OH D:TYR389 2.2 7.1 1.0 C1C D:HEM801 3.0 12.4 1.0 C4C D:HEM801 3.0 10.5 1.0 C4B D:HEM801 3.0 8.9 1.0 C1D D:HEM801 3.1 7.9 1.0 C1B D:HEM801 3.1 11.0 1.0 C4A D:HEM801 3.1 9.8 1.0 C1A D:HEM801 3.1 6.2 1.0 C4D D:HEM801 3.1 7.5 1.0 CZ D:TYR389 3.2 6.1 1.0 CHC D:HEM801 3.4 10.7 1.0 CHD D:HEM801 3.4 6.2 1.0 CHB D:HEM801 3.5 9.5 1.0 CHA D:HEM801 3.5 5.8 1.0 O D:HOH987 3.9 7.7 1.0 CE1 D:TYR389 3.9 5.6 1.0 CE2 D:TYR389 4.0 6.8 1.0 NE D:ARG385 4.2 6.9 1.0 NH2 D:ARG385 4.2 7.7 1.0 C2C D:HEM801 4.2 17.3 1.0 C3C D:HEM801 4.2 7.7 1.0 C3B D:HEM801 4.2 8.9 1.0 C2B D:HEM801 4.3 14.0 1.0 C2D D:HEM801 4.3 12.2 1.0 C3A D:HEM801 4.3 4.3 1.0 C3D D:HEM801 4.3 8.3 1.0 C2A D:HEM801 4.3 4.9 1.0 CZ D:PHE188 4.5 9.5 1.0 CG2 D:VAL101 4.5 5.8 1.0 CZ D:ARG385 4.6 9.2 1.0 NE2 D:HIS102 4.6 8.0 1.0 CD2 D:HIS102 4.7 6.3 1.0 CE1 D:PHE188 5.0 8.0 1.0

A.Zarate-Romero, V.Stojanoff, A.E.Cohen, W.Hansberg, E.Rudino-Pinera. X-Ray Driven Reduction of Cpd I of Catalase-3 From N. Crassa Reveals Differential Sensitivity of Active Sites and Formation of Ferrous State. Arch.Biochem.Biophys. V. 666 107 2019.
ISSN: ESSN 1096-0384
PubMed: 30940570
DOI: 10.1016/J.ABB.2019.03.020