Iron in PDB 3bnj: W. Succinogenes Nrfa Y218F Sulfite Complex

All present enzymatic activity of W. Succinogenes Nrfa Y218F Sulfite Complex:
1.7.2.2;

The structure of W. Succinogenes Nrfa Y218F Sulfite Complex, PDB code: 3bnj was solved by P.Lukat, O.Einsle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.39 / 1.30
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	119.353, 119.470, 184.789, 89.76, 89.90, 90.22
R / Rfree (%)	18.1 / 20.8

The structure of W. Succinogenes Nrfa Y218F Sulfite Complex also contains other interesting chemical elements:

Yttrium	(Y)	3 atoms
Calcium	(Ca)	1 atom

The binding sites of Iron atom in the W. Succinogenes Nrfa Y218F Sulfite Complex (pdb code 3bnj). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 5 binding sites of Iron where determined in the W. Succinogenes Nrfa Y218F Sulfite Complex, PDB code: 3bnj:
Jump to Iron binding site number: 1; 2; 3; 4; 5;

Iron binding site 1 out of 5 in the W. Succinogenes Nrfa Y218F Sulfite Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of W. Succinogenes Nrfa Y218F Sulfite Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe513 b:14.1 occ:1.00 FE A:HEM513 0.0 14.1 1.0 NB A:HEM513 2.0 13.8 1.0 NA A:HEM513 2.0 14.2 1.0 NC A:HEM513 2.0 14.1 1.0 ND A:HEM513 2.0 13.0 1.0 NZ A:LYS134 2.1 13.3 1.0 S A:SO3508 2.2 16.0 1.0 C4B A:HEM513 3.0 14.8 1.0 C1B A:HEM513 3.0 14.3 1.0 C1A A:HEM513 3.0 13.8 1.0 C1C A:HEM513 3.0 14.8 1.0 C1D A:HEM513 3.0 14.3 1.0 C4A A:HEM513 3.0 13.5 1.0 C4C A:HEM513 3.0 14.4 1.0 C4D A:HEM513 3.0 13.3 1.0 O3 A:SO3508 3.1 21.5 1.0 CE A:LYS134 3.1 15.3 1.0 O2 A:SO3508 3.1 21.3 1.0 O1 A:SO3508 3.1 22.1 1.0 CHD A:HEM513 3.4 13.7 1.0 CHC A:HEM513 3.4 14.8 1.0 CHB A:HEM513 3.4 14.3 1.0 CHA A:HEM513 3.4 14.0 1.0 O A:HOH576 4.2 15.3 1.0 C3B A:HEM513 4.2 14.8 1.0 C2B A:HEM513 4.2 13.8 1.0 C3C A:HEM513 4.2 13.3 1.0 C2A A:HEM513 4.2 14.3 1.0 C3A A:HEM513 4.2 13.8 1.0 C2C A:HEM513 4.2 14.4 1.0 C2D A:HEM513 4.2 13.9 1.0 C3D A:HEM513 4.3 14.8 1.0 NE2 A:HIS277 4.4 16.9 1.0 CD A:LYS134 4.5 14.3 1.0 CMD A:HEM515 4.9 13.8 1.0 NH2 A:ARG114 4.9 16.7 1.0

Iron binding site 2 out of 5 in the W. Succinogenes Nrfa Y218F Sulfite Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of W. Succinogenes Nrfa Y218F Sulfite Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe514 b:19.3 occ:1.00 FE A:HEM514 0.0 19.3 1.0 NE2 A:HIS313 1.9 18.5 1.0 NB A:HEM514 2.0 18.8 1.0 ND A:HEM514 2.0 20.0 1.0 NA A:HEM514 2.0 19.5 1.0 NC A:HEM514 2.0 18.6 1.0 NE2 A:HIS172 2.0 19.2 1.0 CD2 A:HIS313 2.9 17.3 1.0 CE1 A:HIS313 3.0 17.3 1.0 CE1 A:HIS172 3.0 18.5 1.0 C4B A:HEM514 3.0 17.6 1.0 C1B A:HEM514 3.0 18.2 1.0 C4A A:HEM514 3.0 20.1 1.0 C4D A:HEM514 3.0 19.0 1.0 C4C A:HEM514 3.0 20.1 1.0 C1A A:HEM514 3.0 19.5 1.0 C1D A:HEM514 3.0 19.9 1.0 CD2 A:HIS172 3.0 18.9 1.0 C1C A:HEM514 3.0 19.4 1.0 CHB A:HEM514 3.4 19.2 1.0 CHC A:HEM514 3.4 19.6 1.0 CHA A:HEM514 3.4 19.5 1.0 CHD A:HEM514 3.4 19.8 1.0 ND1 A:HIS313 4.0 18.2 1.0 CG A:HIS313 4.1 17.3 1.0 ND1 A:HIS172 4.1 19.2 1.0 CG A:HIS172 4.2 17.8 1.0 C3B A:HEM514 4.2 18.7 1.0 C3A A:HEM514 4.2 19.6 1.0 C2B A:HEM514 4.2 17.6 1.0 C3D A:HEM514 4.2 20.8 1.0 C3C A:HEM514 4.2 18.4 1.0 C2A A:HEM514 4.2 20.2 1.0 C2C A:HEM514 4.2 18.9 1.0 C2D A:HEM514 4.3 20.1 1.0 CE A:MET300 4.5 21.1 1.0

Iron binding site 3 out of 5 in the W. Succinogenes Nrfa Y218F Sulfite Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of W. Succinogenes Nrfa Y218F Sulfite Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe515 b:15.6 occ:1.00 FE A:HEM515 0.0 15.6 1.0 NE2 A:HIS215 1.9 14.8 1.0 NC A:HEM515 2.0 14.8 1.0 ND A:HEM515 2.0 13.9 1.0 NA A:HEM515 2.0 14.8 1.0 NB A:HEM515 2.0 14.3 1.0 NE2 A:HIS102 2.0 15.4 1.0 CE1 A:HIS215 2.9 15.6 1.0 CD2 A:HIS215 3.0 14.9 1.0 C1D A:HEM515 3.0 14.0 1.0 CE1 A:HIS102 3.0 16.6 1.0 C4C A:HEM515 3.0 15.3 1.0 C4A A:HEM515 3.0 14.7 1.0 C1B A:HEM515 3.0 16.5 1.0 C1C A:HEM515 3.0 14.5 1.0 C4B A:HEM515 3.0 14.6 1.0 C4D A:HEM515 3.1 14.9 1.0 CD2 A:HIS102 3.1 15.3 1.0 C1A A:HEM515 3.1 15.7 1.0 CHD A:HEM515 3.3 13.8 1.0 CHB A:HEM515 3.4 16.4 1.0 CHC A:HEM515 3.4 14.8 1.0 CHA A:HEM515 3.5 15.2 1.0 ND1 A:HIS215 4.0 14.8 1.0 CG A:HIS215 4.1 15.1 1.0 ND1 A:HIS102 4.1 15.8 1.0 CG A:HIS102 4.2 15.7 1.0 C2D A:HEM515 4.2 13.8 1.0 C3C A:HEM515 4.2 14.8 1.0 C3A A:HEM515 4.2 14.9 1.0 C2C A:HEM515 4.2 14.9 1.0 C2B A:HEM515 4.2 16.7 1.0 C3B A:HEM515 4.2 16.3 1.0 C3D A:HEM515 4.3 14.3 1.0 C2A A:HEM515 4.3 15.2 1.0 CD1 A:ILE166 5.0 21.2 1.0 CG1 A:VAL315 5.0 18.0 1.0

Iron binding site 4 out of 5 in the W. Succinogenes Nrfa Y218F Sulfite Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of W. Succinogenes Nrfa Y218F Sulfite Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe516 b:18.1 occ:1.00 FE A:HEM516 0.0 18.1 1.0 NB A:HEM516 2.0 17.5 1.0 NE2 A:HIS299 2.0 17.8 1.0 NC A:HEM516 2.0 16.7 1.0 NE2 A:HIS405 2.0 16.8 1.0 ND A:HEM516 2.0 18.1 1.0 NA A:HEM516 2.0 15.7 1.0 CE1 A:HIS405 2.9 17.4 1.0 CE1 A:HIS299 2.9 17.6 1.0 C4B A:HEM516 3.0 16.4 1.0 CD2 A:HIS299 3.0 18.3 1.0 C1C A:HEM516 3.0 17.2 1.0 C4C A:HEM516 3.0 17.8 1.0 C1B A:HEM516 3.0 16.2 1.0 C1D A:HEM516 3.0 18.4 1.0 C1A A:HEM516 3.0 17.1 1.0 C4D A:HEM516 3.0 17.7 1.0 C4A A:HEM516 3.0 16.4 1.0 CD2 A:HIS405 3.1 17.7 1.0 CHD A:HEM516 3.4 18.3 1.0 CHC A:HEM516 3.4 17.0 1.0 CHA A:HEM516 3.4 17.3 1.0 CHB A:HEM516 3.4 16.6 1.0 ND1 A:HIS405 4.0 17.8 1.0 ND1 A:HIS299 4.1 18.0 1.0 CG A:HIS299 4.1 18.7 1.0 CG A:HIS405 4.2 18.1 1.0 C3B A:HEM516 4.2 16.2 1.0 C3C A:HEM516 4.2 17.9 1.0 C2B A:HEM516 4.2 16.9 1.0 C2C A:HEM516 4.2 18.4 1.0 C2D A:HEM516 4.2 19.0 1.0 C3A A:HEM516 4.3 16.2 1.0 C2A A:HEM516 4.3 16.1 1.0 C3D A:HEM516 4.3 19.0 1.0 CG A:PRO318 5.0 21.7 1.0

Iron binding site 5 out of 5 in the W. Succinogenes Nrfa Y218F Sulfite Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of W. Succinogenes Nrfa Y218F Sulfite Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe517 b:24.2 occ:1.00 FE A:HEM517 0.0 24.2 1.0 NE2 A:HIS288 1.9 20.9 1.0 NB A:HEM517 2.0 23.1 1.0 NE2 A:HIS330 2.0 30.6 1.0 NC A:HEM517 2.0 22.8 1.0 NA A:HEM517 2.0 22.1 1.0 ND A:HEM517 2.0 25.1 1.0 CE1 A:HIS330 2.9 30.9 1.0 CE1 A:HIS288 2.9 19.6 1.0 CD2 A:HIS288 2.9 19.7 1.0 C4B A:HEM517 3.0 22.3 1.0 C1C A:HEM517 3.0 23.8 1.0 C4C A:HEM517 3.0 25.1 1.0 C4D A:HEM517 3.0 25.5 1.0 C1A A:HEM517 3.0 23.6 1.0 C1B A:HEM517 3.0 22.2 1.0 C1D A:HEM517 3.1 26.1 1.0 C4A A:HEM517 3.1 23.8 1.0 CD2 A:HIS330 3.1 31.7 1.0 CHC A:HEM517 3.4 23.5 1.0 CHA A:HEM517 3.4 24.7 1.0 CHD A:HEM517 3.4 26.1 1.0 CHB A:HEM517 3.4 23.5 1.0 ND1 A:HIS288 4.0 19.7 1.0 ND1 A:HIS330 4.0 32.0 1.0 CG A:HIS288 4.1 21.2 1.0 CG A:HIS330 4.2 33.1 1.0 C3B A:HEM517 4.2 22.3 1.0 C2A A:HEM517 4.3 23.3 1.0 C2C A:HEM517 4.3 23.9 1.0 C2B A:HEM517 4.3 21.7 1.0 C3C A:HEM517 4.3 25.2 1.0 C3A A:HEM517 4.3 24.0 1.0 C3D A:HEM517 4.3 27.2 1.0 C2D A:HEM517 4.3 27.0 1.0 CBC A:HEM516 4.8 19.9 1.0

P.Lukat, M.Rudolf, P.Stach, A.Messerschmidt, P.M.H.Kroneck, J.Simon, O.Einsle. Binding and Reduction of Sulfite By Cytochrome C Nitrite Reductase Biochemistry V. 47 2080 2008.
ISSN: ISSN 0006-2960
PubMed: 18201106
DOI: 10.1021/BI7021415