Iron in PDB 6fah: Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction

All present enzymatic activity of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction:
1.3.1.108;

The structure of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction, PDB code: 6fah was solved by J.K.Demmer, J.Bertsch, C.Oeppinger, H.Wohlers, K.Kayastha, U.Demmer, U.Ermler, V.Mueller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.52 / 3.13
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	213.740, 144.260, 102.840, 90.00, 98.93, 90.00
R / Rfree (%)	23.4 / 28.6

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Iron atom in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction (pdb code 6fah). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 16 binding sites of Iron where determined in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction, PDB code: 6fah:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 16 in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:0.3 occ:1.00 FE1 A:SF4402 0.0 0.3 1.0 S4 A:SF4402 2.2 0.1 1.0 S2 A:SF4402 2.2 0.0 1.0 S3 A:SF4402 2.2 0.6 1.0 SG A:CYS13 2.3 0.1 1.0 SG A:CYS16 2.7 0.6 1.0 FE4 A:SF4402 3.1 0.8 1.0 FE3 A:SF4402 3.1 1.0 1.0 FE2 A:SF4402 3.1 0.5 1.0 CB A:CYS13 3.7 1.0 1.0 S1 A:SF4402 3.8 0.9 1.0 N A:CYS13 3.8 0.6 1.0 N A:SER14 3.9 0.7 1.0 CA A:CYS13 4.1 0.2 1.0 CB A:CYS16 4.2 0.5 1.0 N A:CYS16 4.3 0.9 1.0 C A:CYS13 4.3 0.8 1.0 N A:LYS15 4.4 0.7 1.0 SG A:CYS48 4.5 1.0 1.0 CD A:PRO49 4.8 0.2 1.0 CA A:SER14 4.8 0.9 1.0 CB A:CYS48 4.8 0.4 1.0 C A:GLY12 4.9 0.1 1.0 CA A:CYS16 4.9 0.5 1.0 CA A:CYS48 5.0 0.3 1.0

Iron binding site 2 out of 16 in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:0.5 occ:1.00 FE2 A:SF4402 0.0 0.5 1.0 S3 A:SF4402 2.2 0.6 1.0 S4 A:SF4402 2.2 0.1 1.0 S1 A:SF4402 2.2 0.9 1.0 SG A:CYS48 2.3 1.0 1.0 CB A:CYS48 2.9 0.4 1.0 FE4 A:SF4402 3.1 0.8 1.0 FE1 A:SF4402 3.1 0.3 1.0 FE3 A:SF4402 3.1 1.0 1.0 CB A:ALA52 3.7 0.8 1.0 S2 A:SF4402 3.8 0.0 1.0 CA A:CYS48 4.0 0.3 1.0 SG A:CYS16 4.0 0.6 1.0 SG A:CYS10 4.5 0.5 1.0 SG A:CYS13 4.8 0.1 1.0 CD A:PRO49 4.8 0.2 1.0 CB A:CYS10 4.9 0.5 1.0 N A:CYS48 5.0 0.8 1.0

Iron binding site 3 out of 16 in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:1.0 occ:1.00 FE3 A:SF4402 0.0 1.0 1.0 S1 A:SF4402 2.2 0.9 1.0 S2 A:SF4402 2.2 0.0 1.0 S4 A:SF4402 2.2 0.1 1.0 SG A:CYS16 2.3 0.6 1.0 FE4 A:SF4402 3.1 0.8 1.0 FE1 A:SF4402 3.1 0.3 1.0 FE2 A:SF4402 3.1 0.5 1.0 S3 A:SF4402 3.8 0.6 1.0 CB A:CYS16 4.0 0.5 1.0 CB A:ALA32 4.1 0.6 1.0 O A:CYS16 4.4 0.2 1.0 SG A:CYS10 4.8 0.5 1.0 CA A:CYS16 5.0 0.5 1.0

Iron binding site 4 out of 16 in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:0.8 occ:1.00 FE4 A:SF4402 0.0 0.8 1.0 S2 A:SF4402 2.2 0.0 1.0 S1 A:SF4402 2.2 0.9 1.0 S3 A:SF4402 2.2 0.6 1.0 SG A:CYS10 2.2 0.5 1.0 FE3 A:SF4402 3.1 1.0 1.0 FE1 A:SF4402 3.1 0.3 1.0 FE2 A:SF4402 3.1 0.5 1.0 N A:GLY12 3.6 0.7 1.0 CB A:CYS10 3.7 0.5 1.0 S4 A:SF4402 3.8 0.1 1.0 CA A:GLY12 3.8 0.4 1.0 CA A:CYS10 4.2 0.1 1.0 N A:CYS13 4.2 0.6 1.0 C A:CYS10 4.2 0.3 1.0 N A:ILE11 4.3 0.9 1.0 CB A:ALA32 4.4 0.6 1.0 C A:GLY12 4.5 0.1 1.0 SG A:CYS16 4.6 0.6 1.0 O A:CYS10 4.7 0.2 1.0 C A:ILE11 4.8 0.5 1.0 SG A:CYS13 4.8 0.1 1.0 SG A:CYS48 5.0 1.0 1.0

Iron binding site 5 out of 16 in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe403 b:0.6 occ:1.00 FE1 A:SF4403 0.0 0.6 1.0 S4 A:SF4403 2.2 0.2 1.0 S3 A:SF4403 2.2 0.2 1.0 S2 A:SF4403 2.2 0.7 1.0 SG A:CYS20 2.2 0.1 1.0 FE2 A:SF4403 3.1 0.6 1.0 FE4 A:SF4403 3.1 0.4 1.0 FE3 A:SF4403 3.1 0.8 1.0 CB A:CYS20 3.5 0.6 1.0 S1 A:SF4403 3.8 0.5 1.0 O A:ALA37 4.3 0.4 1.0 CA A:CYS38 4.3 0.9 1.0 CA A:CYS20 4.5 0.2 1.0 CD A:PRO21 4.6 0.6 1.0 SG A:CYS38 4.6 0.6 1.0 CB A:CYS38 4.6 0.4 1.0 CG2 A:ILE34 4.9 0.3 1.0 C A:ALA37 4.9 0.1 1.0 N A:THR39 4.9 0.3 1.0

Iron binding site 6 out of 16 in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe403 b:0.6 occ:1.00 FE2 A:SF4403 0.0 0.6 1.0 S1 A:SF4403 2.2 0.5 1.0 S3 A:SF4403 2.2 0.2 1.0 S4 A:SF4403 2.2 0.2 1.0 SG A:CYS38 2.3 0.6 1.0 N A:THR39 2.8 0.3 1.0 CA A:CYS38 2.8 0.9 1.0 CB A:CYS38 3.0 0.4 1.0 FE1 A:SF4403 3.1 0.6 1.0 FE3 A:SF4403 3.1 0.8 1.0 C A:CYS38 3.1 0.3 1.0 FE4 A:SF4403 3.1 0.4 1.0 N A:ASN40 3.3 0.6 1.0 S2 A:SF4403 3.8 0.7 1.0 CA A:THR39 3.9 0.7 1.0 C A:THR39 4.0 1.0 1.0 O A:CYS38 4.1 0.4 1.0 N A:CYS38 4.2 0.9 1.0 O A:ALA37 4.2 0.4 1.0 CA A:ASN40 4.2 0.6 1.0 N A:CYS41 4.3 0.7 1.0 CG2 A:THR39 4.4 0.7 1.0 SG A:CYS41 4.5 0.8 1.0 C A:ALA37 4.7 0.1 1.0 CB A:THR39 4.7 1.0 1.0 C A:ASN40 4.9 0.8 1.0 SG A:CYS20 5.0 0.1 1.0

Iron binding site 7 out of 16 in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe403 b:0.8 occ:1.00 FE3 A:SF4403 0.0 0.8 1.0 S4 A:SF4403 2.2 0.2 1.0 S2 A:SF4403 2.2 0.7 1.0 S1 A:SF4403 2.2 0.5 1.0 SG A:CYS41 2.3 0.8 1.0 FE4 A:SF4403 3.1 0.4 1.0 FE2 A:SF4403 3.1 0.6 1.0 FE1 A:SF4403 3.1 0.6 1.0 CB A:CYS41 3.2 0.9 1.0 CD A:PRO21 3.3 0.6 1.0 SG A:CYS20 3.7 0.1 1.0 S3 A:SF4403 3.8 0.2 1.0 CG A:PRO21 3.8 0.8 1.0 CG2 A:THR39 3.9 0.7 1.0 N A:CYS41 4.1 0.7 1.0 CA A:CYS41 4.3 1.0 1.0 N A:THR39 4.5 0.3 1.0 CA A:CYS20 4.5 0.2 1.0 CB A:CYS20 4.6 0.6 1.0 N A:PRO21 4.6 0.6 1.0 N A:ASN40 4.9 0.6 1.0 SG A:CYS44 4.9 0.2 1.0

Iron binding site 8 out of 16 in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe403 b:0.4 occ:1.00 FE4 A:SF4403 0.0 0.4 1.0 S3 A:SF4403 2.2 0.2 1.0 S1 A:SF4403 2.2 0.5 1.0 S2 A:SF4403 2.2 0.7 1.0 SG A:CYS44 2.3 0.2 1.0 FE3 A:SF4403 3.1 0.8 1.0 FE1 A:SF4403 3.1 0.6 1.0 FE2 A:SF4403 3.1 0.6 1.0 CB A:CYS44 3.7 0.3 1.0 SG A:CYS41 3.7 0.8 1.0 S4 A:SF4403 3.8 0.2 1.0 SG A:CYS38 4.3 0.6 1.0 N A:CYS44 4.5 0.6 1.0 SG A:CYS20 4.7 0.1 1.0 CA A:CYS44 4.8 0.2 1.0

Iron binding site 9 out of 16 in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe402 b:0.5 occ:1.00 FE1 E:SF4402 0.0 0.5 1.0 S2 E:SF4402 2.2 0.1 1.0 S4 E:SF4402 2.2 0.7 1.0 S3 E:SF4402 2.2 0.5 1.0 SG E:CYS16 2.3 0.6 1.0 FE4 E:SF4402 3.1 0.8 1.0 FE2 E:SF4402 3.1 0.3 1.0 FE3 E:SF4402 3.1 0.7 1.0 S1 E:SF4402 3.8 0.8 1.0 CB E:CYS16 4.1 0.1 1.0 O E:CYS16 4.7 0.4 1.0 CD1 E:ILE53 4.7 0.9 1.0 SG E:CYS13 4.9 0.0 1.0

Iron binding site 10 out of 16 in the Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe402 b:0.3 occ:1.00 FE2 E:SF4402 0.0 0.3 1.0 S4 E:SF4402 2.2 0.7 1.0 S3 E:SF4402 2.2 0.5 1.0 S1 E:SF4402 2.2 0.8 1.0 SG E:CYS10 2.4 0.6 1.0 FE4 E:SF4402 3.1 0.8 1.0 FE1 E:SF4402 3.1 0.5 1.0 FE3 E:SF4402 3.1 0.7 1.0 CB E:CYS10 3.4 0.2 1.0 S2 E:SF4402 3.8 0.1 1.0 CA E:CYS10 4.0 0.6 1.0 N E:GLY12 4.3 0.1 1.0 C E:CYS10 4.4 0.6 1.0 N E:ILE11 4.5 0.2 1.0 CA E:GLY12 4.6 0.0 1.0 N E:CYS13 4.9 0.6 1.0 SG E:CYS48 4.9 0.4 1.0 CB E:ALA52 4.9 0.2 1.0

J.K.Demmer, J.Bertsch, C.Oppinger, H.Wohlers, K.Kayastha, U.Demmer, U.Ermler, V.Muller. Molecular Basis of the Flavin-Based Electron-Bifurcating Caffeyl-Coa Reductase Reaction. Febs Lett. V. 592 332 2018.
ISSN: ISSN 1873-3468
PubMed: 29325219
DOI: 10.1002/1873-3468.12971