Iron in PDB 8ccr: Crystal Structure of the T19D Mutant of the De Novo Diheme Binding 4D2

The structure of Crystal Structure of the T19D Mutant of the De Novo Diheme Binding 4D2, PDB code: 8ccr was solved by R.Barringer, R.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.55 / 2.10
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	81.093, 81.093, 58.585, 90, 90, 120
R / Rfree (%)	20 / 23.3

The structure of Crystal Structure of the T19D Mutant of the De Novo Diheme Binding 4D2 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of the T19D Mutant of the De Novo Diheme Binding 4D2 (pdb code 8ccr). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of the T19D Mutant of the De Novo Diheme Binding 4D2, PDB code: 8ccr:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the T19D Mutant of the De Novo Diheme Binding 4D2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of the T19D Mutant of the De Novo Diheme Binding 4D2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:33.3 occ:1.00 FE A:HEM501 0.0 33.3 1.0 ND A:HEM501 1.9 40.4 1.0 NA A:HEM501 2.0 34.6 1.0 NB A:HEM501 2.0 33.0 1.0 NE2 A:HIS9 2.1 30.5 1.0 NC A:HEM501 2.1 32.1 1.0 NE2 A:HIS67 2.2 30.1 1.0 C1D A:HEM501 2.9 38.9 1.0 C4D A:HEM501 3.0 40.2 1.0 C4B A:HEM501 3.0 33.0 1.0 CE1 A:HIS9 3.0 30.5 1.0 C1A A:HEM501 3.0 36.4 1.0 C1B A:HEM501 3.0 35.0 1.0 CD2 A:HIS67 3.0 32.8 1.0 C4A A:HEM501 3.0 31.5 1.0 C4C A:HEM501 3.0 29.9 1.0 C1C A:HEM501 3.1 30.7 1.0 CD2 A:HIS9 3.1 32.6 1.0 CE1 A:HIS67 3.3 35.7 1.0 CHD A:HEM501 3.4 35.4 1.0 CHA A:HEM501 3.4 36.2 1.0 CHC A:HEM501 3.4 29.6 1.0 CHB A:HEM501 3.5 35.6 1.0 C2D A:HEM501 4.2 39.2 1.0 ND1 A:HIS9 4.2 30.3 1.0 C3B A:HEM501 4.2 32.5 1.0 C2A A:HEM501 4.2 40.9 1.0 C2B A:HEM501 4.2 32.4 1.0 C3D A:HEM501 4.2 45.4 1.0 C3A A:HEM501 4.2 40.2 1.0 CG A:HIS9 4.2 32.5 1.0 CG A:HIS67 4.2 35.1 1.0 C3C A:HEM501 4.3 34.9 1.0 C2C A:HEM501 4.3 33.5 1.0 ND1 A:HIS67 4.3 35.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the T19D Mutant of the De Novo Diheme Binding 4D2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of the T19D Mutant of the De Novo Diheme Binding 4D2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:34.7 occ:1.00 FE A:HEM503 0.0 34.7 1.0 ND A:HEM503 1.9 37.8 1.0 NE2 A:HIS95 2.0 34.0 1.0 NA A:HEM503 2.0 37.9 1.0 NB A:HEM503 2.1 29.9 1.0 NC A:HEM503 2.1 40.4 1.0 NE2 A:HIS37 2.2 29.3 1.0 C1D A:HEM503 2.9 37.9 1.0 C4D A:HEM503 3.0 38.6 1.0 CD2 A:HIS95 3.0 35.9 1.0 CE1 A:HIS95 3.0 36.4 1.0 C1A A:HEM503 3.0 34.6 1.0 C4A A:HEM503 3.1 32.8 1.0 C4B A:HEM503 3.1 32.3 1.0 C1B A:HEM503 3.1 31.0 1.0 C4C A:HEM503 3.1 36.8 1.0 CD2 A:HIS37 3.1 29.8 1.0 C1C A:HEM503 3.1 36.9 1.0 CE1 A:HIS37 3.2 32.7 1.0 CHD A:HEM503 3.4 37.0 1.0 CHA A:HEM503 3.4 34.9 1.0 CHB A:HEM503 3.5 28.2 1.0 CHC A:HEM503 3.5 34.5 1.0 CG A:HIS95 4.1 38.3 1.0 ND1 A:HIS95 4.1 34.2 1.0 C2A A:HEM503 4.2 38.7 1.0 C3A A:HEM503 4.2 39.4 1.0 C2D A:HEM503 4.2 42.8 1.0 C3D A:HEM503 4.2 38.8 1.0 C3C A:HEM503 4.3 42.8 1.0 C2B A:HEM503 4.3 30.4 1.0 C3B A:HEM503 4.3 31.4 1.0 CG A:HIS37 4.3 31.8 1.0 ND1 A:HIS37 4.3 31.7 1.0 C2C A:HEM503 4.3 38.0 1.0 CE A:MET81 4.9 37.8 1.0 CE A:MET23 5.0 44.6 1.0

G.H.Hutchins, C.E.M.Noble, H.A.Bunzel, C.Williams, P.Dubiel, S.K.N.Yadav, P.M.Molinaro, R.Barringer, H.Blackburn, B.J.Hardy, A.E.Parnell, C.Landau, P.R.Race, T.A.A.Oliver, R.L.Koder, M.P.Crump, C.Schaffitzel, A.S.F.Oliveira, A.J.Mulholland, J.L.R.Anderson. An Expandable, Modular De Novo Protein Platform For Precision Redox Engineering. Proc.Natl.Acad.Sci.Usa V. 120 46120 2023.
ISSN: ESSN 1091-6490
PubMed: 37487099
DOI: 10.1073/PNAS.2306046120