Iron in PDB 3k1a: Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant

All present enzymatic activity of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant:
1.18.6.1;

The structure of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant, PDB code: 3k1a was solved by J.W.Peters, R.Sarma, B.M.Barney, S.Keable, L.C.Seefeldt, D.R.Dean, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.23
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.019, 129.458, 107.088, 90.00, 109.01, 90.00
R / Rfree (%)	20.4 / 25.4

The structure of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant also contains other interesting chemical elements:

Molybdenum	(Mo)	2 atoms
Calcium	(Ca)	2 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30;

Binding sites:

The binding sites of Iron atom in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant (pdb code 3k1a). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 30 binding sites of Iron where determined in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant, PDB code: 3k1a:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 30 in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe6496 b:24.9 occ:1.00 FE4 A:CFN6496 0.0 24.9 1.0 NX A:CFN6496 1.9 22.3 1.0 S4A A:CFN6496 2.1 33.6 1.0 S1A A:CFN6496 2.1 27.3 1.0 S3A A:CFN6496 2.2 26.0 1.0 FE5 A:CFN6496 2.5 27.3 1.0 FE2 A:CFN6496 2.5 25.1 1.0 FE1 A:CFN6496 2.5 27.5 1.0 FE3 A:CFN6496 2.5 29.1 1.0 FE7 A:CFN6496 3.5 23.3 1.0 FE6 A:CFN6496 3.5 22.9 1.0 S2A A:CFN6496 3.6 29.1 1.0 S1B A:CFN6496 4.0 27.2 1.0 S4B A:CFN6496 4.0 28.7 1.0 N A:LEU358 4.0 29.5 1.0 CB A:LEU358 4.0 30.7 1.0 N A:GLY357 4.1 30.7 1.0 CD A:ARG359 4.2 32.1 1.0 S5A A:CFN6496 4.3 29.1 1.0 S2B A:CFN6496 4.5 42.8 1.0 SG A:CYS275 4.6 30.7 1.0 CA A:LEU358 4.6 30.8 1.0 N A:ARG359 4.6 31.3 1.0 NE A:ARG359 4.7 30.4 1.0 C A:GLY357 4.7 31.7 1.0 CA A:GLY357 4.8 32.0 1.0 MO1 A:CFN6496 4.9 28.4 1.0 CA A:GLY356 5.0 30.5 1.0 S3B A:CFN6496 5.0 25.4 1.0

Iron binding site 2 out of 30 in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe6496 b:29.1 occ:1.00 FE3 A:CFN6496 0.0 29.1 1.0 NX A:CFN6496 1.9 22.3 1.0 S4A A:CFN6496 2.1 33.6 1.0 S2A A:CFN6496 2.1 29.1 1.0 S5A A:CFN6496 2.2 29.1 1.0 FE2 A:CFN6496 2.5 25.1 1.0 FE7 A:CFN6496 2.5 23.3 1.0 FE1 A:CFN6496 2.5 27.5 1.0 FE4 A:CFN6496 2.5 24.9 1.0 FE6 A:CFN6496 3.5 22.9 1.0 FE5 A:CFN6496 3.5 27.3 1.0 S1A A:CFN6496 3.6 27.3 1.0 S3B A:CFN6496 4.0 25.4 1.0 O A:HOH889 4.0 28.2 1.0 S4B A:CFN6496 4.0 28.7 1.0 NH1 A:ARG96 4.1 27.3 1.0 CD2 A:TYR229 4.2 31.6 1.0 S2B A:CFN6496 4.3 42.8 1.0 CE2 A:TYR229 4.4 32.6 1.0 S3A A:CFN6496 4.4 26.0 1.0 SG A:CYS275 4.7 30.7 1.0 MO1 A:CFN6496 4.9 28.4 1.0 S1B A:CFN6496 4.9 27.2 1.0 NH1 A:ARG359 4.9 49.0 1.0

Iron binding site 3 out of 30 in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe6496 b:23.3 occ:1.00 FE7 A:CFN6496 0.0 23.3 1.0 NX A:CFN6496 1.9 22.3 1.0 S3B A:CFN6496 2.1 25.4 1.0 S4B A:CFN6496 2.1 28.7 1.0 S5A A:CFN6496 2.2 29.1 1.0 FE3 A:CFN6496 2.5 29.1 1.0 FE5 A:CFN6496 2.5 27.3 1.0 FE6 A:CFN6496 2.5 22.9 1.0 MO1 A:CFN6496 2.6 28.4 1.0 FE2 A:CFN6496 3.5 25.1 1.0 FE4 A:CFN6496 3.5 24.9 1.0 S1B A:CFN6496 3.6 27.2 1.0 O5 A:HCA494 3.6 31.8 1.0 O A:HOH497 3.8 19.8 1.0 NH1 A:ARG96 3.9 27.3 1.0 S4A A:CFN6496 3.9 33.6 1.0 S2A A:CFN6496 4.1 29.1 1.0 S2B A:CFN6496 4.3 42.8 1.0 S3A A:CFN6496 4.4 26.0 1.0 O7 A:HCA494 4.5 32.0 1.0 C7 A:HCA494 4.6 37.5 1.0 CD A:ARG96 4.6 37.5 1.0 CZ A:ARG359 4.7 39.6 1.0 FE1 A:CFN6496 4.8 27.5 1.0 ND1 A:HIS442 4.8 18.5 1.0 NH2 A:ARG359 4.8 37.9 1.0 NE A:ARG359 4.8 30.4 1.0 S1A A:CFN6496 4.9 27.3 1.0

Iron binding site 4 out of 30 in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe6496 b:22.9 occ:1.00 FE6 A:CFN6496 0.0 22.9 1.0 NX A:CFN6496 1.9 22.3 1.0 S1B A:CFN6496 2.1 27.2 1.0 S3B A:CFN6496 2.1 25.4 1.0 S2B A:CFN6496 2.2 42.8 1.0 FE2 A:CFN6496 2.4 25.1 1.0 FE7 A:CFN6496 2.5 23.3 1.0 FE5 A:CFN6496 2.5 27.3 1.0 MO1 A:CFN6496 2.6 28.4 1.0 FE3 A:CFN6496 3.5 29.1 1.0 FE4 A:CFN6496 3.5 24.9 1.0 S4B A:CFN6496 3.6 28.7 1.0 O7 A:HCA494 3.7 32.0 1.0 CZ A:PHE381 4.0 22.8 1.0 S1A A:CFN6496 4.0 27.3 1.0 S2A A:CFN6496 4.0 29.1 1.0 CD1 A:ILE70 4.1 22.2 1.0 CG1 A:ILE70 4.3 31.2 1.0 O5 A:HCA494 4.4 31.8 1.0 S3A A:CFN6496 4.4 26.0 1.0 S5A A:CFN6496 4.4 29.1 1.0 CE2 A:PHE381 4.6 22.0 1.0 O2 A:HCA494 4.6 29.2 1.0 C3 A:HCA494 4.7 34.8 1.0 FE1 A:CFN6496 4.8 27.5 1.0 ND1 A:HIS442 4.8 18.5 1.0 C2 A:HCA494 4.9 27.4 1.0 NH1 A:ARG96 4.9 27.3 1.0 C7 A:HCA494 4.9 37.5 1.0 S4A A:CFN6496 4.9 33.6 1.0

Iron binding site 5 out of 30 in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe6496 b:25.1 occ:1.00 FE2 A:CFN6496 0.0 25.1 1.0 NX A:CFN6496 1.9 22.3 1.0 S1A A:CFN6496 2.1 27.3 1.0 S2A A:CFN6496 2.1 29.1 1.0 S2B A:CFN6496 2.2 42.8 1.0 FE6 A:CFN6496 2.4 22.9 1.0 FE3 A:CFN6496 2.5 29.1 1.0 FE4 A:CFN6496 2.5 24.9 1.0 FE1 A:CFN6496 2.6 27.5 1.0 FE5 A:CFN6496 3.5 27.3 1.0 FE7 A:CFN6496 3.5 23.3 1.0 S4A A:CFN6496 3.6 33.6 1.0 S1B A:CFN6496 3.9 27.2 1.0 S3B A:CFN6496 4.0 25.4 1.0 CZ A:PHE381 4.0 22.8 1.0 S3A A:CFN6496 4.4 26.0 1.0 CE1 A:PHE381 4.4 29.9 1.0 S5A A:CFN6496 4.4 29.1 1.0 CE1 A:HIS195 4.5 36.4 1.0 NE2 A:HIS195 4.5 34.7 1.0 SG A:CYS275 4.5 30.7 1.0 CG2 A:ILE70 4.5 32.6 1.0 CD1 A:ILE70 4.8 22.2 1.0 MO1 A:CFN6496 4.8 28.4 1.0 CG1 A:ILE70 4.8 31.2 1.0 S4B A:CFN6496 4.9 28.7 1.0 CB A:SER278 5.0 30.6 1.0 N A:GLY357 5.0 30.7 1.0

Iron binding site 6 out of 30 in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe6496 b:27.5 occ:1.00 FE1 A:CFN6496 0.0 27.5 1.0 S2A A:CFN6496 2.2 29.1 1.0 S1A A:CFN6496 2.2 27.3 1.0 S4A A:CFN6496 2.2 33.6 1.0 SG A:CYS275 2.3 30.7 1.0 FE4 A:CFN6496 2.5 24.9 1.0 FE3 A:CFN6496 2.5 29.1 1.0 FE2 A:CFN6496 2.6 25.1 1.0 NX A:CFN6496 3.3 22.3 1.0 CB A:CYS275 3.4 31.2 1.0 CB A:LEU358 4.0 30.7 1.0 OG A:SER278 4.0 34.9 1.0 CB A:SER278 4.4 30.6 1.0 CE2 A:TYR229 4.5 32.6 1.0 CD2 A:LEU358 4.5 33.8 1.0 CA A:CYS275 4.6 31.9 1.0 S5A A:CFN6496 4.6 29.1 1.0 S3A A:CFN6496 4.6 26.0 1.0 S2B A:CFN6496 4.7 42.8 1.0 FE5 A:CFN6496 4.7 27.3 1.0 FE7 A:CFN6496 4.8 23.3 1.0 FE6 A:CFN6496 4.8 22.9 1.0 N A:LEU358 4.9 29.5 1.0 CD2 A:TYR229 4.9 31.6 1.0 CG A:LEU358 4.9 31.9 1.0

Iron binding site 7 out of 30 in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe6496 b:27.3 occ:1.00 FE5 A:CFN6496 0.0 27.3 1.0 NX A:CFN6496 1.9 22.3 1.0 S1B A:CFN6496 2.1 27.2 1.0 S4B A:CFN6496 2.1 28.7 1.0 S3A A:CFN6496 2.2 26.0 1.0 FE4 A:CFN6496 2.5 24.9 1.0 FE7 A:CFN6496 2.5 23.3 1.0 FE6 A:CFN6496 2.5 22.9 1.0 MO1 A:CFN6496 2.6 28.4 1.0 FE2 A:CFN6496 3.5 25.1 1.0 FE3 A:CFN6496 3.5 29.1 1.0 S3B A:CFN6496 3.6 25.4 1.0 S4A A:CFN6496 4.0 33.6 1.0 ND1 A:HIS442 4.0 18.5 1.0 S1A A:CFN6496 4.0 27.3 1.0 N A:GLY356 4.1 30.4 1.0 CG2 A:ILE355 4.2 23.9 1.0 CE1 A:HIS442 4.2 23.0 1.0 CA A:GLY356 4.3 30.5 1.0 S5A A:CFN6496 4.3 29.1 1.0 S2B A:CFN6496 4.4 42.8 1.0 NE A:ARG359 4.5 30.4 1.0 O7 A:HCA494 4.5 32.0 1.0 O5 A:HCA494 4.6 31.8 1.0 CD A:ARG359 4.7 32.1 1.0 FE1 A:CFN6496 4.7 27.5 1.0 N A:GLY357 4.8 30.7 1.0 CG A:HIS442 4.9 24.7 1.0 CZ A:PHE381 4.9 22.8 1.0 S2A A:CFN6496 5.0 29.1 1.0 CZ A:ARG359 5.0 39.6 1.0

Iron binding site 8 out of 30 in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe6498 b:24.3 occ:1.00 FE1 B:CLF6498 0.0 24.3 1.0 FE2 B:CLF6498 1.9 31.3 1.0 FE8 B:CLF6498 2.0 26.0 1.0 FE4 B:CLF6498 2.2 21.1 1.0 S3A B:CLF6498 2.2 30.7 1.0 S2A B:CLF6498 2.2 35.0 1.0 FE3 B:CLF6498 2.3 36.6 1.0 SG B:CYS95 2.4 26.5 1.0 S1 B:CLF6498 2.6 23.0 1.0 S4B B:CLF6498 2.7 38.5 1.0 FE5 B:CLF6498 3.1 30.6 0.6 N B:CYS95 3.4 32.4 1.0 S4A B:CLF6498 3.4 34.0 1.0 CB B:CYS95 3.5 30.3 1.0 CA B:CYS95 3.5 30.7 1.0 FE6 B:CLF6498 4.0 40.0 0.6 FE7 B:CLF6498 4.0 46.3 1.0 C B:GLY94 4.1 32.4 1.0 S3B B:CLF6498 4.1 35.8 1.0 SG A:CYS88 4.2 31.2 1.0 SG A:CYS154 4.4 34.3 1.0 O B:HOH541 4.5 23.6 1.0 CA B:GLY94 4.7 30.8 1.0 OG B:SER92 4.7 41.6 1.0 SG A:CYS62 4.8 29.8 1.0 O B:GLY94 4.8 32.4 1.0

Iron binding site 9 out of 30 in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe6498 b:31.3 occ:1.00 FE2 B:CLF6498 0.0 31.3 1.0 S1 B:CLF6498 1.9 23.0 1.0 FE1 B:CLF6498 1.9 24.3 1.0 S2A B:CLF6498 2.2 35.0 1.0 S4A B:CLF6498 2.2 34.0 1.0 FE4 B:CLF6498 2.3 21.1 1.0 FE3 B:CLF6498 2.3 36.6 1.0 SG A:CYS154 2.6 34.3 1.0 FE8 B:CLF6498 2.7 26.0 1.0 O B:HOH541 3.3 23.6 1.0 SG B:CYS95 3.5 26.5 1.0 S3A B:CLF6498 3.5 30.7 1.0 FE5 B:CLF6498 3.6 30.6 0.6 CB A:CYS154 3.7 32.1 1.0 FE6 B:CLF6498 3.9 40.0 0.6 OG B:SER92 4.0 41.6 1.0 S4B B:CLF6498 4.3 38.5 1.0 SG A:CYS88 4.3 31.2 1.0 N A:CYS154 4.3 35.1 1.0 S3B B:CLF6498 4.6 35.8 1.0 CA A:CYS154 4.6 34.0 1.0 SG B:CYS153 4.7 31.6 1.0 CA A:GLY185 4.7 32.4 1.0 SG A:CYS62 4.9 29.8 1.0 FE7 B:CLF6498 4.9 46.3 1.0 CB B:SER92 4.9 36.0 1.0 N B:CYS95 4.9 32.4 1.0 N A:GLY185 5.0 33.6 1.0

Iron binding site 10 out of 30 in the Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70ILE Mofe Protein Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe6498 b:36.6 occ:1.00 FE3 B:CLF6498 0.0 36.6 1.0 S4A B:CLF6498 2.2 34.0 1.0 S2A B:CLF6498 2.2 35.0 1.0 S3A B:CLF6498 2.2 30.7 1.0 FE4 B:CLF6498 2.2 21.1 1.0 FE1 B:CLF6498 2.3 24.3 1.0 FE2 B:CLF6498 2.3 31.3 1.0 SG A:CYS62 2.7 29.8 1.0 S1 B:CLF6498 3.6 23.0 1.0 CB A:CYS62 3.9 32.4 1.0 FE8 B:CLF6498 4.1 26.0 1.0 SG A:CYS154 4.2 34.3 1.0 CA A:GLY185 4.2 32.4 1.0 N B:CYS95 4.3 32.4 1.0 SG A:CYS88 4.3 31.2 1.0 FE5 B:CLF6498 4.4 30.6 0.6 CA B:GLY94 4.4 30.8 1.0 C B:GLY94 4.4 32.4 1.0 SG B:CYS95 4.4 26.5 1.0 CB A:TYR64 4.5 30.0 1.0 S4B B:CLF6498 4.5 38.5 1.0 N A:GLY185 4.8 33.6 1.0 CD1 A:TYR64 4.9 29.0 1.0 CB A:CYS88 4.9 35.0 1.0 CG A:TYR64 4.9 29.9 1.0 CE2 B:TYR98 5.0 35.7 1.0

R.Sarma, B.M.Barney, S.Keable, D.R.Dean, L.C.Seefeldt, J.W.Peters. Insights Into Substrate Binding at Femo-Cofactor in Nitrogenase From the Structure of An Alpha-70(Ile) Mofe Protein Variant J.Inorg.Biochem. V. 104 385 2010.
ISSN: ISSN 0162-0134
PubMed: 20022118
DOI: 10.1016/J.JINORGBIO.2009.11.009