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Iron in PDB 1d1v: Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound)

Enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound)

All present enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound):
1.14.13.39;

Protein crystallography data

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound), PDB code: 1d1v was solved by C.S.Raman, H.Li, P.Martasek, G.J.Southan, B.S.S.Masters, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.48 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.940, 106.560, 156.950, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 21.9

Other elements in 1d1v:

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound) also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound) (pdb code 1d1v). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound), PDB code: 1d1v:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 1d1v

Go back to Iron Binding Sites List in 1d1v
Iron binding site 1 out of 2 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:16.0
occ:1.00
 FE A:HEM500 0.0 16.0 1.0
NB A:HEM500 2.0 19.5 1.0
NA A:HEM500 2.0 19.4 1.0
ND A:HEM500 2.0 18.4 1.0
NC A:HEM500 2.0 17.6 1.0
SG A:CYS186 2.2 19.0 1.0
C1B A:HEM500 3.1 19.2 1.0
C4A A:HEM500 3.1 18.3 1.0
C4B A:HEM500 3.1 19.0 1.0
C1D A:HEM500 3.1 19.5 1.0
C1A A:HEM500 3.1 17.8 1.0
C4D A:HEM500 3.1 19.1 1.0
C4C A:HEM500 3.1 18.5 1.0
C1C A:HEM500 3.1 16.6 1.0
CB A:CYS186 3.3 20.6 1.0
CHB A:HEM500 3.5 17.9 1.0
CHC A:HEM500 3.5 17.6 1.0
CHD A:HEM500 3.5 19.6 1.0
CHA A:HEM500 3.5 18.6 1.0
S A:PTU810 4.0 21.4 1.0
CA A:CYS186 4.0 20.0 1.0
C6 A:PTU810 4.3 18.8 1.0
C2B A:HEM500 4.3 18.1 1.0
C2D A:HEM500 4.3 20.1 1.0
C2A A:HEM500 4.3 18.0 1.0
C3B A:HEM500 4.3 19.9 1.0
C3A A:HEM500 4.3 18.3 1.0
C3D A:HEM500 4.3 20.5 1.0
C2C A:HEM500 4.3 17.6 1.0
C3C A:HEM500 4.4 19.1 1.0
NE1 A:TRP180 4.4 18.6 1.0
C A:PTU810 4.7 21.4 1.0
C A:CYS186 4.8 21.0 1.0
N A:GLY188 4.8 19.2 1.0
C2' A:PTU810 4.9 21.1 1.0
N A:VAL187 4.9 19.8 1.0

Iron binding site 2 out of 2 in 1d1v

Go back to Iron Binding Sites List in 1d1v
Iron binding site 2 out of 2 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with S- Ethyl-N-Phenyl-Isothiourea (H4B Bound) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:12.5
occ:1.00
 FE B:HEM500 0.0 12.5 1.0
NB B:HEM500 2.0 21.2 1.0
ND B:HEM500 2.0 22.5 1.0
NC B:HEM500 2.0 22.5 1.0
NA B:HEM500 2.0 21.3 1.0
SG B:CYS186 2.3 21.7 1.0
C1C B:HEM500 3.1 22.0 1.0
C1D B:HEM500 3.1 21.6 1.0
C1B B:HEM500 3.1 21.6 1.0
C4C B:HEM500 3.1 20.9 1.0
C4B B:HEM500 3.1 22.3 1.0
C4A B:HEM500 3.1 19.6 1.0
C4D B:HEM500 3.1 21.7 1.0
C1A B:HEM500 3.1 21.0 1.0
CB B:CYS186 3.4 19.3 1.0
CHC B:HEM500 3.4 23.2 1.0
CHD B:HEM500 3.5 21.1 1.0
CHB B:HEM500 3.5 20.4 1.0
CHA B:HEM500 3.5 20.6 1.0
S B:PTU811 4.0 22.6 1.0
CA B:CYS186 4.1 19.4 1.0
NE1 B:TRP180 4.3 18.9 1.0
C2D B:HEM500 4.3 22.5 1.0
C2B B:HEM500 4.3 21.2 1.0
C3D B:HEM500 4.3 22.1 1.0
C2C B:HEM500 4.3 21.8 1.0
C3A B:HEM500 4.3 21.3 1.0
C3C B:HEM500 4.3 22.1 1.0
C2A B:HEM500 4.3 20.1 1.0
C3B B:HEM500 4.3 21.6 1.0
C6 B:PTU811 4.4 20.2 1.0
C B:PTU811 4.6 20.5 1.0
C2' B:PTU811 4.8 21.6 1.0
C B:CYS186 4.8 18.2 1.0
N B:GLY188 4.9 19.3 1.0
CD1 B:TRP180 4.9 20.1 1.0
N B:VAL187 4.9 18.4 1.0

Reference:

C.S.Raman, H.Li, P.Martasek, B.R.Babu, O.W.Griffith, B.S.Masters, T.L.Poulos. Implications For Isoform-Selective Inhibitor Design Derived From the Binding Mode of Bulky Isothioureas to the Heme Domain of Endothelial Nitric-Oxide Synthase. J.Biol.Chem. V. 276 26486 2001.
ISSN: ISSN 0021-9258
PubMed: 11331290
DOI: 10.1074/JBC.M102255200
Page generated: Sat Aug 3 03:35:47 2024

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