Iron in PDB 7bbt: Structure of Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane

The structure of Structure of Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane, PDB code: 7bbt was solved by N.M.Mockler, K.Ramberg, F.Guagnini, C.L.Raston, P.B.Crowley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.57 / 3.02
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	120.851, 70.215, 70.175, 90, 102.93, 90
R / Rfree (%)	23.3 / 26.1

The binding sites of Iron atom in the Structure of Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane (pdb code 7bbt). 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 Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane, PDB code: 7bbt:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:70.5 occ:1.00 FE A:HEC201 0.0 70.5 1.0 NC A:HEC201 2.0 70.7 1.0 NB A:HEC201 2.0 70.3 1.0 NA A:HEC201 2.0 70.6 1.0 ND A:HEC201 2.1 70.8 1.0 NE2 A:HIS18 2.2 69.0 1.0 SD A:MET80 2.2 72.4 1.0 C4C A:HEC201 3.0 71.0 1.0 C4A A:HEC201 3.0 70.5 1.0 C1B A:HEC201 3.1 70.3 1.0 C4D A:HEC201 3.1 71.0 1.0 C4B A:HEC201 3.1 70.3 1.0 C1D A:HEC201 3.1 71.1 1.0 C1A A:HEC201 3.1 70.8 1.0 C1C A:HEC201 3.1 70.7 1.0 CE1 A:HIS18 3.1 69.1 1.0 CD2 A:HIS18 3.1 68.2 1.0 CE A:MET80 3.2 68.6 1.0 CG A:MET80 3.2 70.1 1.0 CHB A:HEC201 3.4 70.4 1.0 CHD A:HEC201 3.4 71.1 1.0 CHA A:HEC201 3.4 71.0 1.0 CHC A:HEC201 3.4 70.5 1.0 CB A:MET80 4.1 68.8 1.0 ND1 A:HIS18 4.2 68.8 1.0 CG A:HIS18 4.2 67.5 1.0 C3C A:HEC201 4.3 71.1 1.0 C3D A:HEC201 4.3 71.2 1.0 C3A A:HEC201 4.3 70.4 1.0 C2D A:HEC201 4.3 71.2 1.0 C3B A:HEC201 4.3 70.0 1.0 C2A A:HEC201 4.3 70.7 1.0 C2B A:HEC201 4.3 70.1 1.0 C2C A:HEC201 4.3 70.8 1.0 OH A:TYR67 4.8 58.2 1.0

Iron binding site 2 out of 4 in the Structure of Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:70.8 occ:1.00 FE B:HEC201 0.0 70.8 1.0 NC B:HEC201 2.0 71.1 1.0 NA B:HEC201 2.0 71.2 1.0 NB B:HEC201 2.0 70.6 1.0 ND B:HEC201 2.1 71.8 1.0 NE2 B:HIS18 2.2 70.7 1.0 SD B:MET80 2.2 77.0 1.0 C4A B:HEC201 3.0 71.2 1.0 C4C B:HEC201 3.1 71.6 1.0 C4D B:HEC201 3.1 72.3 1.0 C4B B:HEC201 3.1 70.4 1.0 C1B B:HEC201 3.1 70.7 1.0 C1A B:HEC201 3.1 71.7 1.0 C1C B:HEC201 3.1 71.1 1.0 C1D B:HEC201 3.1 72.2 1.0 CE1 B:HIS18 3.1 70.8 1.0 CD2 B:HIS18 3.1 69.9 1.0 CE B:MET80 3.2 72.3 1.0 CG B:MET80 3.2 77.9 1.0 CHB B:HEC201 3.4 71.0 1.0 CHD B:HEC201 3.4 72.0 1.0 CHC B:HEC201 3.4 70.8 1.0 CHA B:HEC201 3.4 72.1 1.0 CB B:MET80 4.1 76.9 1.0 ND1 B:HIS18 4.2 70.5 1.0 CG B:HIS18 4.2 69.1 1.0 C3C B:HEC201 4.3 71.6 1.0 C3A B:HEC201 4.3 71.5 1.0 C3D B:HEC201 4.3 72.6 1.0 C2A B:HEC201 4.3 71.8 1.0 C2D B:HEC201 4.3 72.5 1.0 C3B B:HEC201 4.3 69.7 1.0 C2C B:HEC201 4.3 71.3 1.0 C2B B:HEC201 4.3 70.3 1.0 OH B:TYR67 4.8 63.1 1.0

Iron binding site 3 out of 4 in the Structure of Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:83.3 occ:1.00 FE C:HEC201 0.0 83.3 1.0 NA C:HEC201 2.0 83.4 1.0 NB C:HEC201 2.0 83.0 1.0 NC C:HEC201 2.0 83.5 1.0 ND C:HEC201 2.1 83.7 1.0 NE2 C:HIS18 2.2 82.1 1.0 SD C:MET80 2.2 84.9 1.0 C4A C:HEC201 3.0 83.2 1.0 C4C C:HEC201 3.0 83.7 1.0 C4D C:HEC201 3.1 83.8 1.0 C4B C:HEC201 3.1 82.7 1.0 C1B C:HEC201 3.1 82.8 1.0 C1A C:HEC201 3.1 83.5 1.0 C1D C:HEC201 3.1 84.0 1.0 C1C C:HEC201 3.1 83.4 1.0 CE1 C:HIS18 3.1 82.2 1.0 CD2 C:HIS18 3.1 81.1 1.0 CE C:MET80 3.2 81.1 1.0 CG C:MET80 3.2 85.7 1.0 CHB C:HEC201 3.4 83.1 1.0 CHD C:HEC201 3.4 83.9 1.0 CHC C:HEC201 3.4 83.0 1.0 CHA C:HEC201 3.4 83.7 1.0 CB C:MET80 4.1 84.3 1.0 ND1 C:HIS18 4.2 81.7 1.0 CG C:HIS18 4.2 80.1 1.0 C3A C:HEC201 4.3 83.2 1.0 C3C C:HEC201 4.3 83.6 1.0 C3D C:HEC201 4.3 84.2 1.0 C2A C:HEC201 4.3 83.5 1.0 C2D C:HEC201 4.3 84.1 1.0 C2C C:HEC201 4.3 83.5 1.0 C3B C:HEC201 4.3 82.2 1.0 C2B C:HEC201 4.3 82.6 1.0 OH C:TYR67 4.8 70.3 1.0

Iron binding site 4 out of 4 in the Structure of Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Cytochrome C in Complex with A P-Benzyl-Sulfonato- Calix[8]Arene-Peg Pseudorotaxane within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:87.3 occ:1.00 FE D:HEC201 0.0 87.3 1.0 NA D:HEC201 2.0 87.3 1.0 NC D:HEC201 2.0 87.3 1.0 NB D:HEC201 2.1 86.9 1.0 ND D:HEC201 2.1 87.6 1.0 NE2 D:HIS18 2.2 86.9 1.0 SD D:MET80 2.2 92.0 1.0 C4A D:HEC201 3.0 87.2 1.0 C4D D:HEC201 3.0 87.7 1.0 C4C D:HEC201 3.1 87.4 1.0 C1A D:HEC201 3.1 87.4 1.0 C1B D:HEC201 3.1 86.8 1.0 C1D D:HEC201 3.1 87.8 1.0 C4B D:HEC201 3.1 86.7 1.0 C1C D:HEC201 3.1 87.2 1.0 CE1 D:HIS18 3.1 87.1 1.0 CD2 D:HIS18 3.1 86.0 1.0 CG D:MET80 3.2 88.9 1.0 CE D:MET80 3.2 90.4 1.0 CHB D:HEC201 3.4 87.0 1.0 CHD D:HEC201 3.4 87.7 1.0 CHA D:HEC201 3.4 87.5 1.0 CHC D:HEC201 3.4 87.0 1.0 CB D:MET80 4.1 87.0 1.0 ND1 D:HIS18 4.2 86.7 1.0 CG D:HIS18 4.2 85.0 1.0 C3D D:HEC201 4.3 87.9 1.0 C3A D:HEC201 4.3 87.2 1.0 C3C D:HEC201 4.3 87.1 1.0 C2D D:HEC201 4.3 87.9 1.0 C2A D:HEC201 4.3 87.3 1.0 C3B D:HEC201 4.3 86.1 1.0 C2B D:HEC201 4.3 86.4 1.0 C2C D:HEC201 4.3 87.3 1.0 OH D:TYR67 4.8 76.1 1.0

N.M.Mockler, K.O.Ramberg, F.Guagnini, C.L.Raston, P.B.Crowley. Noncovalent Protein-Pseudorotaxane Assembly Incorporating An Extended Arm Calix[8]Arene with Alpha-Helical Recognition Properties. Cryst.Growth Des. V. 21 1424 2021.
ISSN: ISSN 1528-7483
PubMed: 34054353
DOI: 10.1021/ACS.CGD.0C01717