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Iron in PDB 5jtd: Crystal Structure of the Ru(Bpy)2PHENA Functionalized P450 BM3 L407C Heme Domain Mutant in Complex with Dmso.

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

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

Resolution Low / High (Å) 47.36 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.690, 145.390, 62.900, 90.00, 97.08, 90.00
R / Rfree (%) 17.3 / 19.8

Other elements in 5jtd:

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

Iron binding site 1 out of 2 in 5jtd

Go back to Iron Binding Sites List in 5jtd
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 Dmso.


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 Dmso. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:13.1
occ:1.00
 FE A:HEM501 0.0 13.1 1.0
ND A:HEM501 1.9 12.1 1.0
NA A:HEM501 2.0 12.5 1.0
NB A:HEM501 2.1 12.3 1.0
NC A:HEM501 2.1 13.1 1.0
SG A:CYS400 2.3 13.4 1.0
S A:DMS502 2.3 20.3 1.0
C1D A:HEM501 3.0 12.3 1.0
C4D A:HEM501 3.0 12.4 1.0
C4B A:HEM501 3.0 12.8 1.0
C1B A:HEM501 3.0 12.2 1.0
C4A A:HEM501 3.0 12.3 1.0
C4C A:HEM501 3.0 14.0 1.0
C1A A:HEM501 3.0 12.3 1.0
C1C A:HEM501 3.1 13.2 1.0
CB A:CYS400 3.4 12.2 1.0
O A:DMS502 3.4 27.6 1.0
C2 A:DMS502 3.4 20.0 1.0
CHD A:HEM501 3.4 12.9 1.0
CHC A:HEM501 3.4 12.8 1.0
CHB A:HEM501 3.4 12.1 1.0
CHA A:HEM501 3.4 12.2 1.0
C1 A:DMS502 3.6 23.4 1.0
CA A:CYS400 4.1 12.6 1.0
C2B A:HEM501 4.2 12.8 1.0
C2C A:HEM501 4.2 14.2 1.0
C2D A:HEM501 4.3 12.2 1.0
C3B A:HEM501 4.3 13.0 1.0
C3A A:HEM501 4.3 11.8 1.0
C3C A:HEM501 4.3 14.4 1.0
C3D A:HEM501 4.3 12.3 1.0
C2A A:HEM501 4.3 12.4 1.0
C A:CYS400 4.8 12.9 1.0
N A:GLY402 4.8 13.3 1.0
N A:ILE401 4.9 14.0 1.0

Iron binding site 2 out of 2 in 5jtd

Go back to Iron Binding Sites List in 5jtd
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 Dmso.


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 Dmso. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:12.5
occ:1.00
 FE B:HEM501 0.0 12.5 1.0
ND B:HEM501 1.9 11.7 1.0
NA B:HEM501 2.0 12.0 1.0
NB B:HEM501 2.1 12.3 1.0
NC B:HEM501 2.1 12.6 1.0
SG B:CYS400 2.3 12.6 1.0
S B:DMS502 2.4 19.9 1.0
C1D B:HEM501 3.0 11.9 1.0
C4D B:HEM501 3.0 12.1 1.0
C1A B:HEM501 3.0 11.7 1.0
C1B B:HEM501 3.0 12.1 1.0
C4B B:HEM501 3.0 13.4 1.0
C4A B:HEM501 3.0 12.0 1.0
C4C B:HEM501 3.1 12.6 1.0
C1C B:HEM501 3.1 12.8 1.0
CB B:CYS400 3.4 11.9 1.0
O B:DMS502 3.4 26.2 1.0
C1 B:DMS502 3.4 19.1 1.0
CHD B:HEM501 3.4 12.1 1.0
CHA B:HEM501 3.4 12.3 1.0
CHB B:HEM501 3.4 12.5 1.0
CHC B:HEM501 3.4 13.1 1.0
C2 B:DMS502 3.7 20.3 1.0
CA B:CYS400 4.1 11.9 1.0
C3A B:HEM501 4.2 12.1 1.0
C2A B:HEM501 4.3 12.4 1.0
C3D B:HEM501 4.3 11.6 1.0
C2D B:HEM501 4.3 11.9 1.0
C3C B:HEM501 4.3 13.6 1.0
C2B B:HEM501 4.3 12.2 1.0
C3B B:HEM501 4.3 13.4 1.0
C2C B:HEM501 4.3 13.4 1.0
N B:GLY402 4.8 13.5 1.0
C B:CYS400 4.8 12.6 1.0
CB B:ALA264 4.9 17.3 1.0
N B:ILE401 5.0 12.5 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 02:56:22 2024

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