Iron in PDB 2fla: Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution

The structure of Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution, PDB code: 2fla was solved by L.M.Hunsicker-Wang, C.D.Stout, J.A.Fee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 0.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	23.472, 46.408, 58.988, 90.00, 90.00, 90.00
R / Rfree (%)	12.1 / 14

The binding sites of Iron atom in the Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution (pdb code 2fla). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution, PDB code: 2fla:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe84 b:3.5 occ:1.00 FE1 A:SF484 0.0 3.5 1.0 S4 A:SF484 2.2 3.7 1.0 SG A:CYS43 2.3 3.9 1.0 S3 A:SF484 2.3 3.7 1.0 S2 A:SF484 2.3 3.6 1.0 FE3 A:SF484 2.7 3.5 1.0 FE2 A:SF484 2.7 3.5 1.0 FE4 A:SF484 2.7 3.4 1.0 CB A:CYS43 3.2 3.8 1.0 CA A:CYS43 3.7 3.5 1.0 S1 A:SF484 3.9 3.7 1.0 N A:CYS43 4.4 3.3 1.0 N A:CYS75 4.5 2.9 1.0 CG1 A:ILE69 4.5 4.8 1.0 CA A:TRP74 4.6 3.3 1.0 C A:TRP74 4.7 3.2 1.0 CD1 A:ILE69 4.7 5.6 1.0 CB A:CYS46 4.7 3.9 1.0 SG A:CYS46 4.8 3.5 1.0 N A:TRP74 4.8 3.5 1.0 SG A:CYS75 4.8 3.7 1.0 SG A:CYS61 4.8 4.1 1.0 C A:CYS43 4.9 3.6 1.0 CE1 A:TYR19 4.9 4.6 1.0 CB A:ILE69 4.9 4.4 1.0 C A:GLY73 5.0 3.2 1.0

Iron binding site 2 out of 4 in the Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe84 b:3.5 occ:1.00 FE2 A:SF484 0.0 3.5 1.0 S3 A:SF484 2.2 3.7 1.0 SG A:CYS61 2.3 4.1 1.0 S4 A:SF484 2.3 3.7 1.0 S1 A:SF484 2.3 3.7 1.0 FE4 A:SF484 2.7 3.4 1.0 FE1 A:SF484 2.7 3.5 1.0 FE3 A:SF484 2.7 3.5 1.0 CB A:CYS61 3.2 4.0 1.0 S2 A:SF484 3.9 3.6 1.0 CB A:PHE48 4.3 4.0 1.0 CA A:CYS61 4.4 3.7 1.0 SG A:CYS75 4.6 3.7 1.0 CD2 A:PHE64 4.7 4.7 1.0 CG1 A:ILE69 4.7 4.8 1.0 SG A:CYS46 4.7 3.5 1.0 CE2 A:PHE64 4.7 5.5 1.0 SG A:CYS43 4.7 3.9 1.0 CG A:LEU63 4.9 4.5 1.0 C A:PHE48 4.9 4.0 1.0 CD1 A:LEU63 4.9 6.1 1.0 CG2 A:ILE69 4.9 5.3 1.0 O A:PHE48 5.0 4.7 1.0

Iron binding site 3 out of 4 in the Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe84 b:3.5 occ:1.00 FE3 A:SF484 0.0 3.5 1.0 SG A:CYS75 2.3 3.7 1.0 S2 A:SF484 2.3 3.6 1.0 S1 A:SF484 2.3 3.7 1.0 S4 A:SF484 2.3 3.7 1.0 FE1 A:SF484 2.7 3.5 1.0 FE4 A:SF484 2.7 3.4 1.0 FE2 A:SF484 2.7 3.5 1.0 CB A:CYS75 3.3 3.5 1.0 N A:CYS75 3.6 2.9 1.0 CA A:CYS75 3.9 3.2 1.0 S3 A:SF484 3.9 3.7 1.0 O A:CYS75 4.2 3.7 1.0 C A:CYS75 4.2 3.5 1.0 N A:TRP78 4.3 3.5 1.0 C A:TRP74 4.5 3.2 1.0 C A:SER77 4.6 3.7 1.0 SG A:CYS61 4.7 4.1 1.0 CB A:SER77 4.7 4.7 0.6 CA A:TRP78 4.7 3.3 1.0 SG A:CYS43 4.7 3.9 1.0 N A:SER77 4.8 3.6 1.0 SG A:CYS46 4.8 3.5 1.0 CB A:SER77 4.8 5.2 0.4 CA A:SER77 5.0 3.9 1.0

Iron binding site 4 out of 4 in the Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Thereduced Hipip From Thermochromatium Tepidum at 0.95 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe84 b:3.4 occ:1.00 FE4 A:SF484 0.0 3.4 1.0 S1 A:SF484 2.2 3.7 1.0 SG A:CYS46 2.3 3.5 1.0 S2 A:SF484 2.3 3.6 1.0 S3 A:SF484 2.3 3.7 1.0 FE2 A:SF484 2.7 3.5 1.0 FE3 A:SF484 2.7 3.5 1.0 FE1 A:SF484 2.7 3.5 1.0 CB A:CYS46 3.1 3.9 1.0 S4 A:SF484 3.9 3.7 1.0 CB A:PHE48 4.2 4.0 1.0 CA A:TRP78 4.2 3.3 1.0 CA A:CYS46 4.6 3.3 1.0 N A:TRP78 4.6 3.5 1.0 CD2 A:PHE48 4.6 5.6 1.0 SG A:CYS61 4.6 4.1 1.0 CD1 A:TRP78 4.7 3.3 1.0 N A:PHE48 4.7 3.9 1.0 CA A:CYS43 4.7 3.5 1.0 SG A:CYS43 4.8 3.9 1.0 SG A:CYS75 4.8 3.7 1.0 CA A:PHE48 4.8 3.8 1.0 N A:MET49 4.9 4.1 1.0 O A:SER77 4.9 4.4 1.0 C A:SER77 4.9 3.7 1.0 CG A:PHE48 4.9 4.5 1.0 CB A:TRP78 5.0 3.5 1.0 C A:PHE48 5.0 4.0 1.0

L.M.Hunsicker-Wang, W.Han, C.D.Stout, L.Noodleman, J.A.Fee. Geometric Factors Determine, in Part, the Electronic State of the 4FE-4S Cluster of Hipip: A Geometric, Crystallographic, and Theoretical Study. To Be Published.