Iron in PDB 7adr: Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein

All present enzymatic activity of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein:
1.18.6.1;

The structure of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein, PDB code: 7adr was solved by M.Rohde, K.Grunau, O.Einsle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.45 / 1.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	75.579, 79.934, 107.223, 84.11, 72.42, 75.19
R / Rfree (%)	10.2 / 11.7

The structure of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein also contains other interesting chemical elements:

Magnesium	(Mg)	4 atoms
Vanadium	(V)	2 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 32;

Binding sites:

The binding sites of Iron atom in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein (pdb code 7adr). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 32 binding sites of Iron where determined in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein, PDB code: 7adr:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 32 in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:9.3 occ:1.00 FE1 A:D6N501 0.0 9.3 1.0 S2A A:D6N501 2.3 9.5 1.0 SG A:CYS257 2.3 9.6 1.0 S4A A:D6N501 2.3 9.4 1.0 S1A A:D6N501 2.3 9.3 1.0 FE4 A:D6N501 2.6 8.9 1.0 FE3 A:D6N501 2.7 9.0 1.0 FE2 A:D6N501 2.7 9.0 1.0 CB A:CYS257 3.3 8.9 1.0 CX A:D6N501 3.5 8.8 1.0 OG A:SER260 3.8 10.3 1.0 CB A:SER260 4.1 9.8 1.0 O1 A:BCT503 4.2 9.9 1.0 O A:HOH983 4.3 11.7 1.0 CG A:PRO338 4.4 11.6 1.0 CE2 A:PHE211 4.5 10.9 1.0 CA A:CYS257 4.6 9.5 1.0 C A:CMO504 4.7 7.4 1.0 N A:SER260 4.7 9.3 1.0 S5A A:D6N501 4.8 9.3 1.0 CB A:PRO338 4.9 11.3 1.0 O A:HOH857 4.9 11.2 1.0 CD2 A:PHE211 4.9 10.5 1.0 CD A:PRO338 4.9 10.7 1.0 FE6 A:D6N501 5.0 8.8 1.0

Iron binding site 2 out of 32 in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:9.0 occ:1.00 FE2 A:D6N501 0.0 9.0 1.0 CX A:D6N501 2.0 8.8 1.0 C A:CMO504 2.0 7.4 1.0 S1A A:D6N501 2.2 9.3 1.0 S2A A:D6N501 2.3 9.5 1.0 FE6 A:D6N501 2.5 8.8 1.0 FE4 A:D6N501 2.6 8.9 1.0 FE3 A:D6N501 2.6 9.0 1.0 FE1 A:D6N501 2.7 9.3 1.0 O A:CMO504 2.8 12.9 1.0 FE7 A:D6N501 3.6 8.7 1.0 FE5 A:D6N501 3.7 8.5 1.0 S4A A:D6N501 3.9 9.4 1.0 CZ A:PHE362 4.0 11.1 1.0 CG1 A:VAL57 4.0 10.1 1.0 S3B A:D6N501 4.2 8.9 1.0 S1B A:D6N501 4.3 8.7 1.0 NE2 A:HIS180 4.3 10.8 1.0 CE1 A:HIS180 4.4 10.8 1.0 S5A A:D6N501 4.4 9.3 1.0 O1 A:BCT503 4.5 9.9 1.0 CE1 A:PHE362 4.5 11.9 1.0 CB A:SER260 4.7 9.8 1.0 SG A:CYS257 4.7 9.6 1.0 CE2 A:PHE362 4.9 11.6 1.0 O2 A:BCT503 4.9 9.3 1.0

Iron binding site 3 out of 32 in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:9.0 occ:1.00 FE3 A:D6N501 0.0 9.0 1.0 CX A:D6N501 2.1 8.8 1.0 S5A A:D6N501 2.2 9.3 1.0 S4A A:D6N501 2.3 9.4 1.0 S2A A:D6N501 2.3 9.5 1.0 FE7 A:D6N501 2.6 8.7 1.0 FE2 A:D6N501 2.6 9.0 1.0 FE4 A:D6N501 2.7 8.9 1.0 FE1 A:D6N501 2.7 9.3 1.0 FE6 A:D6N501 3.7 8.8 1.0 FE5 A:D6N501 3.8 8.5 1.0 NH2 A:ARG339 3.9 10.3 1.0 S1A A:D6N501 3.9 9.3 1.0 CD2 A:PHE211 4.1 10.5 1.0 O A:HOH1014 4.2 11.7 1.0 C A:CMO504 4.2 7.4 1.0 S4B A:D6N501 4.3 8.6 1.0 S3B A:D6N501 4.3 8.9 1.0 O1 A:BCT503 4.4 9.9 1.0 CE2 A:PHE211 4.5 10.9 1.0 CG1 A:VAL57 4.6 10.1 1.0 CZ A:ARG339 4.6 8.9 1.0 NE A:ARG339 4.7 9.5 1.0 O A:HOH734 4.8 10.5 1.0 SG A:CYS257 4.9 9.6 1.0

Iron binding site 4 out of 32 in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:8.9 occ:1.00 FE4 A:D6N501 0.0 8.9 1.0 O1 A:BCT503 2.0 9.9 1.0 CX A:D6N501 2.0 8.8 1.0 S1A A:D6N501 2.3 9.3 1.0 S4A A:D6N501 2.3 9.4 1.0 FE1 A:D6N501 2.6 9.3 1.0 FE2 A:D6N501 2.6 9.0 1.0 FE3 A:D6N501 2.7 9.0 1.0 FE5 A:D6N501 2.8 8.5 1.0 C A:BCT503 2.9 8.7 1.0 O2 A:BCT503 3.2 9.3 1.0 FE6 A:D6N501 3.7 8.8 1.0 FE7 A:D6N501 3.8 8.7 1.0 S2A A:D6N501 3.8 9.5 1.0 NE A:ARG339 4.0 9.5 1.0 O3 A:BCT503 4.0 9.4 1.0 CD A:PRO338 4.1 10.7 1.0 C A:CMO504 4.3 7.4 1.0 CG A:PRO338 4.3 11.6 1.0 S4B A:D6N501 4.4 8.6 1.0 S1B A:D6N501 4.5 8.7 1.0 SG A:CYS257 4.5 9.6 1.0 S5A A:D6N501 4.6 9.3 1.0 NH2 A:ARG339 4.6 10.3 1.0 CB A:PRO338 4.6 11.3 1.0 CZ A:ARG339 4.7 8.9 1.0 CD A:ARG339 4.7 9.5 1.0 CG A:ARG339 4.9 9.8 1.0 CZ A:PHE362 4.9 11.1 1.0 O A:HOH983 5.0 11.7 1.0 N A:PRO338 5.0 10.1 1.0

Iron binding site 5 out of 32 in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:8.5 occ:1.00 FE5 A:D6N501 0.0 8.5 1.0 O2 A:BCT503 2.0 9.3 1.0 CX A:D6N501 2.0 8.8 1.0 S4B A:D6N501 2.2 8.6 1.0 S1B A:D6N501 2.3 8.7 1.0 FE6 A:D6N501 2.6 8.8 1.0 FE7 A:D6N501 2.7 8.7 1.0 V1 A:D6N501 2.7 8.4 1.0 FE4 A:D6N501 2.8 8.9 1.0 C A:BCT503 2.9 8.7 1.0 O1 A:BCT503 3.2 9.9 1.0 ND1 A:HIS423 3.6 8.2 1.0 FE2 A:D6N501 3.7 9.0 1.0 S3B A:D6N501 3.8 8.9 1.0 FE3 A:D6N501 3.8 9.0 1.0 NE A:ARG339 4.0 9.5 1.0 CE1 A:HIS423 4.1 9.2 1.0 O3 A:BCT503 4.1 9.4 1.0 N A:GLY336 4.1 9.5 1.0 C A:CMO504 4.2 7.4 1.0 CZ A:ARG339 4.3 8.9 1.0 CA A:GLY336 4.3 9.9 1.0 S1A A:D6N501 4.4 9.3 1.0 S4A A:D6N501 4.5 9.4 1.0 CD A:ARG339 4.5 9.5 1.0 O7 A:HCA502 4.5 8.4 1.0 NH2 A:ARG339 4.6 10.3 1.0 O5 A:HCA502 4.6 8.1 1.0 S5A A:D6N501 4.6 9.3 1.0 CG A:HIS423 4.6 8.8 1.0 CZ A:PHE362 4.9 11.1 1.0 NH1 A:ARG339 4.9 9.6 1.0

Iron binding site 6 out of 32 in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:8.8 occ:1.00 FE6 A:D6N501 0.0 8.8 1.0 C A:CMO504 1.9 7.4 1.0 CX A:D6N501 2.0 8.8 1.0 S3B A:D6N501 2.2 8.9 1.0 S1B A:D6N501 2.2 8.7 1.0 FE2 A:D6N501 2.5 9.0 1.0 FE7 A:D6N501 2.6 8.7 1.0 FE5 A:D6N501 2.6 8.5 1.0 V1 A:D6N501 2.8 8.4 1.0 O A:CMO504 2.8 12.9 1.0 FE3 A:D6N501 3.7 9.0 1.0 FE4 A:D6N501 3.7 8.9 1.0 S4B A:D6N501 3.8 8.6 1.0 O7 A:HCA502 3.9 8.4 1.0 CZ A:PHE362 4.0 11.1 1.0 S1A A:D6N501 4.2 9.3 1.0 CE2 A:PHE362 4.3 11.6 1.0 S2A A:D6N501 4.3 9.5 1.0 O2 A:BCT503 4.3 9.3 1.0 S5A A:D6N501 4.4 9.3 1.0 CG2 A:VAL57 4.5 10.3 1.0 CG1 A:VAL57 4.5 10.1 1.0 O5 A:HCA502 4.5 8.1 1.0 O1 A:HCA502 4.7 10.1 1.0 ND1 A:HIS423 4.7 8.2 1.0 C3 A:HCA502 5.0 8.6 1.0 FE1 A:D6N501 5.0 9.3 1.0

Iron binding site 7 out of 32 in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:8.7 occ:1.00 FE7 A:D6N501 0.0 8.7 1.0 CX A:D6N501 2.0 8.8 1.0 S4B A:D6N501 2.2 8.6 1.0 S5A A:D6N501 2.2 9.3 1.0 S3B A:D6N501 2.3 8.9 1.0 FE6 A:D6N501 2.6 8.8 1.0 FE3 A:D6N501 2.6 9.0 1.0 FE5 A:D6N501 2.7 8.5 1.0 V1 A:D6N501 2.7 8.4 1.0 FE2 A:D6N501 3.6 9.0 1.0 O5 A:HCA502 3.7 8.1 1.0 NZ A:LYS83 3.8 10.9 1.0 FE4 A:D6N501 3.8 8.9 1.0 NH2 A:ARG339 3.8 10.3 1.0 S1B A:D6N501 3.8 8.7 1.0 O A:HOH845 3.9 10.4 1.0 C A:CMO504 4.1 7.4 1.0 CZ A:ARG339 4.3 8.9 1.0 S2A A:D6N501 4.3 9.5 1.0 S4A A:D6N501 4.3 9.4 1.0 O2 A:BCT503 4.5 9.3 1.0 O A:HOH734 4.6 10.5 1.0 O7 A:HCA502 4.6 8.4 1.0 ND1 A:HIS423 4.6 8.2 1.0 NE A:ARG339 4.7 9.5 1.0 C7 A:HCA502 4.7 8.6 1.0 NH1 A:ARG339 4.9 9.6 1.0 CG1 A:VAL57 5.0 10.1 1.0 O A:CMO504 5.0 12.9 1.0

Iron binding site 8 out of 32 in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:9.2 occ:1.00 FE1 B:CLF501 0.0 9.2 1.0 S3A B:CLF501 2.3 9.3 1.0 SG A:CYS138 2.3 10.0 1.0 S2A B:CLF501 2.3 9.4 1.0 S1 B:CLF501 2.4 9.2 1.0 FE2 B:CLF501 2.5 9.4 1.0 FE4 B:CLF501 2.6 9.1 1.0 FE3 B:CLF501 2.8 9.2 1.0 CB A:CYS138 3.5 10.1 1.0 S4A B:CLF501 3.8 9.3 1.0 O B:HOH720 3.8 10.8 1.0 N A:CYS138 3.9 9.7 1.0 CA A:GLY170 4.0 13.4 1.0 N A:GLY170 4.0 11.8 1.0 SG B:CYS56 4.1 9.5 1.0 CA A:CYS138 4.3 9.5 1.0 FE8 B:CLF501 4.4 9.7 1.0 SG A:CYS75 4.5 9.1 1.0 FE5 B:CLF501 4.6 9.4 1.0 FE6 B:CLF501 4.8 7.7 0.6 C A:GLY170 4.9 14.6 1.0 SG A:CYS49 4.9 9.6 1.0 SG B:CYS115 5.0 10.4 1.0

Iron binding site 9 out of 32 in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:9.4 occ:1.00 FE2 B:CLF501 0.0 9.4 1.0 S2A B:CLF501 2.3 9.4 1.0 S4A B:CLF501 2.3 9.3 1.0 SG B:CYS56 2.4 9.5 1.0 S1 B:CLF501 2.5 9.2 1.0 FE1 B:CLF501 2.5 9.2 1.0 FE4 B:CLF501 2.6 9.1 1.0 FE3 B:CLF501 2.8 9.2 1.0 FE8 B:CLF501 2.8 9.7 1.0 N B:CYS56 3.2 8.7 1.0 CB B:CYS56 3.7 9.0 1.0 CA B:CYS56 3.7 8.7 1.0 FE5 B:CLF501 3.8 9.4 1.0 S4B B:CLF501 3.8 9.6 1.0 S3A B:CLF501 3.9 9.3 1.0 C B:GLY55 3.9 9.3 1.0 CA B:GLY55 4.2 9.3 1.0 O B:HOH720 4.3 10.8 1.0 N B:GLY55 4.4 9.1 1.0 FE6 B:CLF501 4.5 7.7 0.6 O B:GLY53 4.5 9.8 1.0 SG A:CYS138 4.6 10.0 1.0 SG A:CYS75 4.6 9.1 1.0 O B:GLY55 4.7 9.8 1.0 C B:GLY53 4.8 9.8 1.0 SG A:CYS49 4.8 9.6 1.0 FE6 B:CLF501 4.9 16.2 0.4

Iron binding site 10 out of 32 in the Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Co Bound As Bridging Ligand at the Active Site of Vanadium Nitrogenase Vfe Protein within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:9.2 occ:1.00 FE3 B:CLF501 0.0 9.2 1.0 SG A:CYS49 2.3 9.6 1.0 S4A B:CLF501 2.3 9.3 1.0 S3A B:CLF501 2.3 9.3 1.0 S2A B:CLF501 2.3 9.4 1.0 FE4 B:CLF501 2.7 9.1 1.0 FE1 B:CLF501 2.8 9.2 1.0 FE2 B:CLF501 2.8 9.4 1.0 CB A:CYS49 3.3 9.9 1.0 CA A:GLY170 3.9 13.4 1.0 CD2 A:PHE51 4.1 10.9 1.0 CA B:GLY55 4.1 9.3 1.0 CB A:PHE51 4.2 10.2 1.0 S1 B:CLF501 4.3 9.2 1.0 N B:GLY55 4.3 9.1 1.0 N A:GLY170 4.5 11.8 1.0 CG A:PHE51 4.6 10.0 1.0 CE2 B:PHE59 4.7 9.1 1.0 C B:GLY55 4.7 9.3 1.0 CA A:CYS49 4.8 9.8 1.0 N B:CYS56 4.8 8.7 1.0 SG A:CYS138 4.8 10.0 1.0 SG A:CYS75 4.9 9.1 1.0

M.Rohde, K.Grunau, O.Einsle. Co Binding to the Fev Cofactor of Co-Reducing Vanadium Nitrogenase at Atomic Resolution. Angew.Chem.Int.Ed.Engl. 2020.
ISSN: ESSN 1521-3773
PubMed: 32915491
DOI: 10.1002/ANIE.202010790