Iron in PDB 5cx1: Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant

All present enzymatic activity of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant:
1.18.6.1;

The structure of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant, PDB code: 5cx1 was solved by C.P.Owens, M.A.Luca, F.A.Tezcan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.68 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	175.502, 144.595, 177.747, 90.00, 114.27, 90.00
R / Rfree (%)	19.8 / 24.5

The structure of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant also contains other interesting chemical elements:

Molybdenum	(Mo)	8 atoms
Calcium	(Ca)	8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 60; Page 7, Binding sites: 61 - 70; Page 8, Binding sites: 71 - 80; Page 9, Binding sites: 81 - 90; Page 10, Binding sites: 91 - 100; Page 11, Binding sites: 101 - 110; Page 12, Binding sites: 111 - 120;

Binding sites:

The binding sites of Iron atom in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant (pdb code 5cx1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 120 binding sites of Iron where determined in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant, PDB code: 5cx1:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 120 in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:14.9 occ:1.00 FE1 A:ICS502 0.0 14.9 1.0 S2A A:ICS502 2.3 11.7 1.0 S4A A:ICS502 2.3 15.4 1.0 SG A:CYS275 2.3 14.1 1.0 S1A A:ICS502 2.3 10.4 1.0 FE3 A:ICS502 2.7 11.4 1.0 FE2 A:ICS502 2.7 12.9 1.0 FE4 A:ICS502 2.7 15.1 1.0 CB A:CYS275 3.2 13.7 1.0 CX A:ICS502 3.5 12.2 1.0 OG A:SER278 4.0 12.6 1.0 CB A:LEU358 4.2 17.1 1.0 CB A:SER278 4.4 15.5 1.0 CE2 A:TYR229 4.4 13.6 1.0 CA A:CYS275 4.5 17.7 1.0 CD2 A:LEU358 4.6 13.4 1.0 S2B A:ICS502 4.8 13.9 1.0 S5A A:ICS502 4.8 13.5 1.0 S3A A:ICS502 4.9 13.3 1.0 CD2 A:TYR229 4.9 10.9 1.0 N A:SER278 5.0 15.4 1.0

Iron binding site 2 out of 120 in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:12.9 occ:1.00 FE2 A:ICS502 0.0 12.9 1.0 CX A:ICS502 2.0 12.2 1.0 S2A A:ICS502 2.2 11.7 1.0 S2B A:ICS502 2.2 13.9 1.0 S1A A:ICS502 2.3 10.4 1.0 FE6 A:ICS502 2.6 13.5 1.0 FE4 A:ICS502 2.6 15.1 1.0 FE1 A:ICS502 2.7 14.9 1.0 FE3 A:ICS502 2.7 11.4 1.0 FE5 A:ICS502 3.7 12.9 1.0 FE7 A:ICS502 3.7 11.9 1.0 S4A A:ICS502 3.8 15.4 1.0 CZ A:PHE381 4.0 13.4 1.0 NE2 A:HIS195 4.1 14.8 1.0 CE1 A:HIS195 4.1 14.8 1.0 S3B A:ICS502 4.2 12.0 1.0 S1B A:ICS502 4.2 10.5 1.0 S3A A:ICS502 4.5 13.3 1.0 CE1 A:PHE381 4.5 11.5 1.0 CG1 A:VAL70 4.5 14.9 1.0 S5A A:ICS502 4.5 13.5 1.0 SG A:CYS275 4.6 14.1 1.0 CG2 A:VAL70 5.0 15.1 1.0

Iron binding site 3 out of 120 in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:11.4 occ:1.00 FE3 A:ICS502 0.0 11.4 1.0 CX A:ICS502 2.0 12.2 1.0 S5A A:ICS502 2.2 13.5 1.0 S4A A:ICS502 2.3 15.4 1.0 S2A A:ICS502 2.3 11.7 1.0 FE7 A:ICS502 2.6 11.9 1.0 FE1 A:ICS502 2.7 14.9 1.0 FE4 A:ICS502 2.7 15.1 1.0 FE2 A:ICS502 2.7 12.9 1.0 FE6 A:ICS502 3.7 13.5 1.0 FE5 A:ICS502 3.7 12.9 1.0 S1A A:ICS502 3.9 10.4 1.0 NH2 A:ARG96 4.0 11.7 1.0 O A:HOH919 4.0 10.9 1.0 CD2 A:TYR229 4.1 10.9 1.0 S3B A:ICS502 4.2 12.0 1.0 S4B A:ICS502 4.3 11.6 1.0 CE2 A:TYR229 4.4 13.6 1.0 S2B A:ICS502 4.5 13.9 1.0 S3A A:ICS502 4.5 13.3 1.0 SG A:CYS275 4.9 14.1 1.0 NE A:ARG359 5.0 11.9 1.0

Iron binding site 4 out of 120 in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:15.1 occ:1.00 FE4 A:ICS502 0.0 15.1 1.0 CX A:ICS502 2.0 12.2 1.0 S3A A:ICS502 2.2 13.3 1.0 S1A A:ICS502 2.3 10.4 1.0 S4A A:ICS502 2.3 15.4 1.0 FE5 A:ICS502 2.6 12.9 1.0 FE2 A:ICS502 2.6 12.9 1.0 FE3 A:ICS502 2.7 11.4 1.0 FE1 A:ICS502 2.7 14.9 1.0 FE6 A:ICS502 3.7 13.5 1.0 FE7 A:ICS502 3.7 11.9 1.0 S2A A:ICS502 3.8 11.7 1.0 N A:GLY357 4.0 14.1 1.0 N A:LEU358 4.0 13.2 1.0 CB A:LEU358 4.1 17.1 1.0 S4B A:ICS502 4.3 11.6 1.0 S1B A:ICS502 4.4 10.5 1.0 S2B A:ICS502 4.5 13.9 1.0 S5A A:ICS502 4.5 13.5 1.0 CA A:LEU358 4.6 11.9 1.0 N A:ARG359 4.6 17.3 1.0 C A:GLY357 4.6 13.7 1.0 CA A:GLY357 4.6 13.7 1.0 SG A:CYS275 4.7 14.1 1.0 CG A:ARG359 4.7 12.2 1.0 CA A:GLY356 4.8 13.3 1.0 CD A:ARG359 4.8 11.3 1.0 C A:GLY356 4.9 13.8 1.0 NE A:ARG359 4.9 11.9 1.0 CZ A:PHE381 5.0 13.4 1.0

Iron binding site 5 out of 120 in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:12.9 occ:1.00 FE5 A:ICS502 0.0 12.9 1.0 CX A:ICS502 2.0 12.2 1.0 S3A A:ICS502 2.3 13.3 1.0 S1B A:ICS502 2.3 10.5 1.0 S4B A:ICS502 2.3 11.6 1.0 FE6 A:ICS502 2.6 13.5 1.0 FE4 A:ICS502 2.6 15.1 1.0 FE7 A:ICS502 2.6 11.9 1.0 MO1 A:ICS502 2.7 12.8 1.0 FE2 A:ICS502 3.7 12.9 1.0 FE3 A:ICS502 3.7 11.4 1.0 S3B A:ICS502 3.9 12.0 1.0 ND1 A:HIS442 4.0 14.3 1.0 CA A:GLY356 4.1 13.3 1.0 N A:GLY356 4.1 13.7 1.0 CG2 A:ILE355 4.2 14.6 1.0 S1A A:ICS502 4.3 10.4 1.0 S4A A:ICS502 4.4 15.4 1.0 S2B A:ICS502 4.4 13.9 1.0 CE1 A:HIS442 4.5 11.8 1.0 S5A A:ICS502 4.5 13.5 1.0 N A:GLY357 4.7 14.1 1.0 CD A:ARG359 4.7 11.3 1.0 CG A:HIS442 4.9 12.7 1.0 O6 A:HCA501 4.9 14.1 1.0 C A:GLY356 4.9 13.8 1.0 CZ A:PHE381 5.0 13.4 1.0

Iron binding site 6 out of 120 in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:13.5 occ:1.00 FE6 A:ICS502 0.0 13.5 1.0 CX A:ICS502 2.0 12.2 1.0 S2B A:ICS502 2.2 13.9 1.0 S1B A:ICS502 2.2 10.5 1.0 S3B A:ICS502 2.3 12.0 1.0 FE2 A:ICS502 2.6 12.9 1.0 FE7 A:ICS502 2.6 11.9 1.0 FE5 A:ICS502 2.6 12.9 1.0 MO1 A:ICS502 2.7 12.8 1.0 FE3 A:ICS502 3.7 11.4 1.0 FE4 A:ICS502 3.7 15.1 1.0 S4B A:ICS502 3.8 11.6 1.0 CZ A:PHE381 4.1 13.4 1.0 O7 A:HCA501 4.2 12.8 1.0 S2A A:ICS502 4.2 11.7 1.0 S1A A:ICS502 4.3 10.4 1.0 CG2 A:VAL70 4.4 15.1 1.0 S5A A:ICS502 4.5 13.5 1.0 S3A A:ICS502 4.5 13.3 1.0 CE2 A:PHE381 4.6 11.0 1.0 O6 A:HCA501 4.6 14.1 1.0 O2 A:HCA501 4.6 12.5 1.0 ND1 A:HIS442 5.0 14.3 1.0

Iron binding site 7 out of 120 in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:11.9 occ:1.00 FE7 A:ICS502 0.0 11.9 1.0 CX A:ICS502 2.0 12.2 1.0 S5A A:ICS502 2.2 13.5 1.0 S4B A:ICS502 2.2 11.6 1.0 S3B A:ICS502 2.3 12.0 1.0 FE6 A:ICS502 2.6 13.5 1.0 FE3 A:ICS502 2.6 11.4 1.0 MO1 A:ICS502 2.6 12.8 1.0 FE5 A:ICS502 2.6 12.9 1.0 FE2 A:ICS502 3.7 12.9 1.0 FE4 A:ICS502 3.7 15.1 1.0 S1B A:ICS502 3.8 10.5 1.0 O6 A:HCA501 3.9 14.1 1.0 O A:HOH924 3.9 14.4 1.0 NE A:ARG96 4.0 14.7 1.0 NH2 A:ARG96 4.3 11.7 1.0 S2A A:ICS502 4.3 11.7 1.0 S4A A:ICS502 4.3 15.4 1.0 S2B A:ICS502 4.4 13.9 1.0 S3A A:ICS502 4.5 13.3 1.0 CZ A:ARG96 4.6 13.7 1.0 CZ A:ARG359 4.7 13.4 1.0 NH1 A:ARG359 4.7 11.3 1.0 C7 A:HCA501 4.8 10.2 1.0 NH2 A:ARG359 4.9 13.9 1.0 ND1 A:HIS442 5.0 14.3 1.0

Iron binding site 8 out of 120 in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:12.7 occ:1.00 FE1 A:CLF503 0.0 12.7 1.0 S3A A:CLF503 2.3 13.7 1.0 S2A A:CLF503 2.3 13.9 1.0 SG B:CYS95 2.4 13.8 1.0 S1 A:CLF503 2.4 15.1 1.0 FE2 A:CLF503 2.5 12.3 1.0 FE4 A:CLF503 2.6 12.2 1.0 FE3 A:CLF503 2.7 12.4 1.0 FE8 A:CLF503 2.9 13.0 1.0 N B:CYS95 3.2 12.6 1.0 CA B:CYS95 3.5 11.4 1.0 CB B:CYS95 3.5 12.8 1.0 FE5 A:CLF503 3.8 12.2 1.0 S4A A:CLF503 3.8 12.1 1.0 O A:HOH1041 3.9 17.7 1.0 C B:GLY94 3.9 13.2 1.0 S4B A:CLF503 4.0 11.8 1.0 CA B:GLY94 4.3 13.4 1.0 O B:HOH999 4.4 15.2 1.0 SG A:CYS154 4.5 12.8 1.0 SG A:CYS88 4.6 14.0 1.0 O B:GLY94 4.6 11.5 1.0 FE6 A:CLF503 4.7 12.9 1.0 SG A:CYS62 4.8 13.1 1.0 O B:SER92 4.8 15.3 1.0 N B:GLY94 4.8 13.1 1.0 CB B:SER92 4.9 21.0 1.0

Iron binding site 9 out of 120 in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:12.3 occ:1.00 FE2 A:CLF503 0.0 12.3 1.0 S2A A:CLF503 2.3 13.9 1.0 S4A A:CLF503 2.3 12.1 1.0 SG A:CYS154 2.3 12.8 1.0 S1 A:CLF503 2.4 15.1 1.0 FE1 A:CLF503 2.5 12.7 1.0 FE4 A:CLF503 2.6 12.2 1.0 FE3 A:CLF503 2.8 12.4 1.0 CB A:CYS154 3.5 11.8 1.0 O B:HOH999 3.6 15.2 1.0 S3A A:CLF503 3.8 13.7 1.0 CA A:GLY185 3.8 14.2 1.0 N A:CYS154 3.8 10.8 1.0 N A:GLY185 4.1 12.3 1.0 CA A:CYS154 4.2 13.7 1.0 SG B:CYS95 4.2 13.8 1.0 O A:HOH1041 4.3 17.7 1.0 FE8 A:CLF503 4.4 13.0 1.0 FE5 A:CLF503 4.6 12.2 1.0 CB B:SER92 4.6 21.0 1.0 SG A:CYS88 4.7 14.0 1.0 C A:GLY185 4.7 18.1 1.0 SG A:CYS62 4.9 13.1 1.0 FE6 A:CLF503 4.9 12.9 1.0 SG B:CYS153 5.0 10.9 1.0 C A:GLU153 5.0 12.6 1.0

Iron binding site 10 out of 120 in the Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Nitrogenase Molybdenum-Iron Protein Beta-K400E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:12.4 occ:1.00 FE3 A:CLF503 0.0 12.4 1.0 O A:HOH1041 2.1 17.7 1.0 S3A A:CLF503 2.3 13.7 1.0 S2A A:CLF503 2.3 13.9 1.0 SG A:CYS62 2.3 13.1 1.0 S4A A:CLF503 2.3 12.1 1.0 FE4 A:CLF503 2.7 12.2 1.0 FE1 A:CLF503 2.7 12.7 1.0 FE2 A:CLF503 2.8 12.3 1.0 CB A:CYS62 3.4 11.2 1.0 CA A:GLY185 3.9 14.2 1.0 CB A:TYR64 4.0 14.2 1.0 S1 A:CLF503 4.2 15.1 1.0 CA B:GLY94 4.2 13.4 1.0 C B:GLY94 4.5 13.2 1.0 N A:GLY185 4.5 12.3 1.0 CG A:TYR64 4.6 14.8 1.0 N B:CYS95 4.6 12.6 1.0 CD2 A:TYR64 4.8 13.4 1.0 CA A:CYS62 4.8 13.9 1.0 SG A:CYS154 4.8 12.8 1.0 SG A:CYS88 4.8 14.0 1.0 O B:HOH978 4.8 12.9 1.0 N A:TYR64 4.9 10.1 1.0 CE2 B:TYR98 5.0 17.5 1.0 N B:GLY94 5.0 13.1 1.0

C.P.Owens, F.E.Katz, C.H.Carter, M.A.Luca, F.A.Tezcan. Evidence For Functionally Relevant Encounter Complexes in Nitrogenase Catalysis. J.Am.Chem.Soc. V. 137 12704 2015.
ISSN: ESSN 1520-5126
PubMed: 26360912
DOI: 10.1021/JACS.5B08310