Iron in PDB 7sli: Engineered Sperm Whale Myoglobin-Based Carbene Transferase Mbbtic-C2

The structure of Engineered Sperm Whale Myoglobin-Based Carbene Transferase Mbbtic-C2, PDB code: 7sli was solved by J.L.Jenkins, D.Vargas, X.Ren, R.Fasan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.23 / 2.00
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	90.44, 90.44, 45.23, 90, 90, 120
R / Rfree (%)	14.3 / 19.2

The binding sites of Iron atom in the Engineered Sperm Whale Myoglobin-Based Carbene Transferase Mbbtic-C2 (pdb code 7sli). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Engineered Sperm Whale Myoglobin-Based Carbene Transferase Mbbtic-C2, PDB code: 7sli:

Iron binding site 1 out of 1 in the Engineered Sperm Whale Myoglobin-Based Carbene Transferase Mbbtic-C2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Engineered Sperm Whale Myoglobin-Based Carbene Transferase Mbbtic-C2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:12.2 occ:1.00 FE A:HEM201 0.0 12.2 1.0 NA A:HEM201 1.9 5.6 1.0 NC A:HEM201 2.0 9.9 1.0 ND A:HEM201 2.1 10.1 1.0 NB A:HEM201 2.1 9.1 1.0 NE2 A:HIS93 2.1 7.3 1.0 O A:HOH448 2.5 19.9 1.0 CE1 A:HIS93 3.0 7.4 1.0 C4A A:HEM201 3.0 7.1 1.0 C1A A:HEM201 3.0 9.9 1.0 C4C A:HEM201 3.0 8.9 1.0 C4D A:HEM201 3.1 9.1 1.0 C1D A:HEM201 3.1 6.0 1.0 C1C A:HEM201 3.1 6.8 1.0 C1B A:HEM201 3.1 6.4 1.0 HE1 A:HIS93 3.1 8.8 1.0 C4B A:HEM201 3.1 2.6 1.0 CD2 A:HIS93 3.2 10.1 1.0 CHA A:HEM201 3.4 9.3 1.0 CHB A:HEM201 3.4 8.2 1.0 HD2 A:HIS93 3.4 12.2 1.0 CHD A:HEM201 3.4 12.9 1.0 CHC A:HEM201 3.5 12.9 1.0 HZ A:PHE64 4.1 21.8 0.6 ND1 A:HIS93 4.1 7.3 1.0 C3A A:HEM201 4.2 9.6 1.0 C2A A:HEM201 4.2 8.4 1.0 C3C A:HEM201 4.2 13.3 1.0 O A:HOH472 4.3 19.7 1.0 C2C A:HEM201 4.3 7.7 1.0 CG A:HIS93 4.3 7.0 1.0 C3D A:HEM201 4.3 7.7 1.0 C2D A:HEM201 4.3 8.3 1.0 HD11 A:LEU89 4.3 12.0 1.0 C2B A:HEM201 4.3 4.7 1.0 C3B A:HEM201 4.3 6.1 1.0 HHA A:HEM201 4.4 9.3 1.0 HHB A:HEM201 4.4 8.2 1.0 HHD A:HEM201 4.4 12.9 1.0 HHC A:HEM201 4.4 12.9 1.0 HD2 A:HIS97 4.5 16.1 1.0 CZ A:PHE64 4.6 18.1 0.6 HG13 A:ILE99 4.7 11.7 1.0 HD1 A:HIS93 4.9 8.7 1.0 HE1 A:PHE64 4.9 24.8 0.6 HD12 A:LEU89 5.0 12.0 1.0

D.Vargas, X.Ren, J.L.Jenkins, R.Fasan. Enzymatic Strategy Towards the Construction of SP3-Rich Complex Molecules Assisted By Computational Methods To Be Published.