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Iron in PDB 5jq2: Crystal Structure of the Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with N-Palmitoylglycine

Enzymatic activity of Crystal Structure of the Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with N-Palmitoylglycine

All present enzymatic activity of Crystal Structure of the Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with N-Palmitoylglycine:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Crystal Structure of the Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with N-Palmitoylglycine, PDB code: 5jq2 was solved by M.Kloos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.54 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.880, 112.540, 156.360, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 21.8

Other elements in 5jq2:

The structure of Crystal Structure of the Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with N-Palmitoylglycine also contains other interesting chemical elements:

Ruthenium (Ru) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of the Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with N-Palmitoylglycine (pdb code 5jq2). 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 Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with N-Palmitoylglycine, PDB code: 5jq2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5jq2

Go back to Iron Binding Sites List in 5jq2
Iron binding site 1 out of 2 in the Crystal Structure of the Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with N-Palmitoylglycine


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 Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with N-Palmitoylglycine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:18.5
occ:1.00
FE A:HEM501 0.0 18.5 1.0
ND A:HEM501 1.9 16.8 1.0
NA A:HEM501 2.0 17.1 1.0
NB A:HEM501 2.1 19.1 1.0
NC A:HEM501 2.1 17.2 1.0
SG A:CYS400 2.5 17.9 1.0
C1D A:HEM501 2.9 16.7 1.0
C4D A:HEM501 3.0 16.1 1.0
C4C A:HEM501 3.0 17.7 1.0
C4B A:HEM501 3.1 19.5 1.0
C4A A:HEM501 3.1 17.9 1.0
C1B A:HEM501 3.1 18.5 1.0
C1A A:HEM501 3.1 16.9 1.0
C1C A:HEM501 3.1 18.0 1.0
CHD A:HEM501 3.4 17.0 1.0
CB A:CYS400 3.4 19.0 1.0
O A:HOH614 3.4 19.1 1.0
CHB A:HEM501 3.4 19.0 1.0
CHA A:HEM501 3.4 16.8 1.0
CHC A:HEM501 3.5 18.4 1.0
CA A:CYS400 4.0 19.1 1.0
C2D A:HEM501 4.2 17.4 1.0
C3D A:HEM501 4.2 16.4 1.0
C3C A:HEM501 4.3 17.2 1.0
C3A A:HEM501 4.3 18.0 1.0
C2B A:HEM501 4.3 18.8 1.0
C2A A:HEM501 4.3 16.9 1.0
C2C A:HEM501 4.3 17.5 1.0
C3B A:HEM501 4.3 19.6 1.0
CE2 A:PHE87 4.3 18.8 1.0
O A:ALA264 4.8 17.0 1.0
C A:CYS400 4.8 19.0 1.0
N A:ILE401 4.9 19.3 1.0
CB A:ALA264 4.9 20.6 1.0
N A:GLY402 5.0 19.2 1.0
CD2 A:PHE87 5.0 19.4 1.0

Iron binding site 2 out of 2 in 5jq2

Go back to Iron Binding Sites List in 5jq2
Iron binding site 2 out of 2 in the Crystal Structure of the Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with N-Palmitoylglycine


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 Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with N-Palmitoylglycine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:17.9
occ:1.00
FE B:HEM501 0.0 17.9 1.0
ND B:HEM501 1.9 19.1 1.0
NA B:HEM501 2.0 18.6 1.0
NC B:HEM501 2.1 19.2 1.0
NB B:HEM501 2.1 18.4 1.0
SG B:CYS400 2.4 19.2 1.0
C1D B:HEM501 3.0 17.4 1.0
C4D B:HEM501 3.0 18.3 1.0
C4C B:HEM501 3.0 18.5 1.0
C4B B:HEM501 3.0 17.1 1.0
C4A B:HEM501 3.1 18.5 1.0
C1B B:HEM501 3.1 16.9 1.0
C1A B:HEM501 3.1 18.8 1.0
C1C B:HEM501 3.1 17.7 1.0
O B:HOH696 3.4 22.7 1.0
CHD B:HEM501 3.4 18.1 1.0
CB B:CYS400 3.4 18.1 1.0
CHB B:HEM501 3.4 17.2 1.0
CHC B:HEM501 3.4 18.3 1.0
CHA B:HEM501 3.4 18.8 1.0
CA B:CYS400 4.0 18.1 1.0
C2D B:HEM501 4.2 18.3 1.0
C3C B:HEM501 4.2 18.9 1.0
C3A B:HEM501 4.3 16.4 1.0
C3D B:HEM501 4.3 18.2 1.0
C2A B:HEM501 4.3 17.6 1.0
C2C B:HEM501 4.3 17.9 1.0
C3B B:HEM501 4.3 17.8 1.0
C2B B:HEM501 4.3 16.6 1.0
CE2 B:PHE87 4.5 18.3 1.0
O B:ALA264 4.6 18.9 1.0
C B:CYS400 4.8 17.6 1.0
N B:GLY402 4.8 17.7 1.0
N B:ILE401 4.9 17.0 1.0
CB B:ALA264 5.0 19.9 1.0

Reference:

J.Spradlin, D.Lee, S.Mahadevan, M.Mahomed, L.Tang, Q.Lam, A.Colbert, O.S.Shafaat, D.Goodin, M.Kloos, M.Kato, L.E.Cheruzel. Insights Into An Efficient Light-Driven Hybrid P450 BM3 Enzyme From Crystallographic, Spectroscopic and Biochemical Studies. Biochim.Biophys.Acta V.1864 1732 2016.
ISSN: ISSN 0006-3002
PubMed: 27639964
DOI: 10.1016/J.BBAPAP.2016.09.005
Page generated: Tue Aug 6 02:35:56 2024

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