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Iron in PDB 2oro: Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (R)-1-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4- Yl)-Pyrrolidine-2-Carboxylic Acid (2-Benzo[1,3]Dioxol-5-Yl- Ethyl)-Amide Complex

Enzymatic activity of Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (R)-1-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4- Yl)-Pyrrolidine-2-Carboxylic Acid (2-Benzo[1,3]Dioxol-5-Yl- Ethyl)-Amide Complex

All present enzymatic activity of Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (R)-1-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4- Yl)-Pyrrolidine-2-Carboxylic Acid (2-Benzo[1,3]Dioxol-5-Yl- Ethyl)-Amide Complex:
1.14.13.39;

Protein crystallography data

The structure of Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (R)-1-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4- Yl)-Pyrrolidine-2-Carboxylic Acid (2-Benzo[1,3]Dioxol-5-Yl- Ethyl)-Amide Complex, PDB code: 2oro was solved by M.Adler, M.Whitlow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.07 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 63.378, 73.329, 93.866, 90.00, 90.00, 90.00
R / Rfree (%) 21 / 24.4

Iron Binding Sites:

The binding sites of Iron atom in the Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (R)-1-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4- Yl)-Pyrrolidine-2-Carboxylic Acid (2-Benzo[1,3]Dioxol-5-Yl- Ethyl)-Amide Complex (pdb code 2oro). 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 Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (R)-1-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4- Yl)-Pyrrolidine-2-Carboxylic Acid (2-Benzo[1,3]Dioxol-5-Yl- Ethyl)-Amide Complex, PDB code: 2oro:

Iron binding site 1 out of 1 in 2oro

Go back to Iron Binding Sites List in 2oro
Iron binding site 1 out of 1 in the Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (R)-1-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4- Yl)-Pyrrolidine-2-Carboxylic Acid (2-Benzo[1,3]Dioxol-5-Yl- Ethyl)-Amide Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (R)-1-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4- Yl)-Pyrrolidine-2-Carboxylic Acid (2-Benzo[1,3]Dioxol-5-Yl- Ethyl)-Amide Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe600

b:23.1
occ:1.00
 FE A:HEM600 0.0 23.1 1.0
NC A:HEM600 2.0 22.9 1.0
ND A:HEM600 2.0 22.5 1.0
NB A:HEM600 2.0 24.8 1.0
NA A:HEM600 2.0 25.6 1.0
SG A:CYS194 2.2 28.2 1.0
NFE A:228601 2.3 20.5 1.0
C1B A:HEM600 3.0 25.2 1.0
C4C A:HEM600 3.0 19.5 1.0
C4D A:HEM600 3.0 22.8 1.0
C1D A:HEM600 3.0 21.6 1.0
C1C A:HEM600 3.0 20.4 1.0
C4A A:HEM600 3.0 26.3 1.0
C4B A:HEM600 3.1 21.1 1.0
C1A A:HEM600 3.1 24.7 1.0
C11 A:228601 3.2 18.5 1.0
C9 A:228601 3.3 18.2 1.0
CHB A:HEM600 3.4 25.5 1.0
CHD A:HEM600 3.4 20.2 1.0
CHC A:HEM600 3.4 20.8 1.0
CHA A:HEM600 3.4 23.6 1.0
CB A:CYS194 3.5 26.6 1.0
CA A:CYS194 4.2 30.2 1.0
C2B A:HEM600 4.2 24.6 1.0
C3D A:HEM600 4.3 19.6 1.0
C3C A:HEM600 4.3 17.8 1.0
C2C A:HEM600 4.3 19.6 1.0
C3A A:HEM600 4.3 26.6 1.0
C2A A:HEM600 4.3 27.9 1.0
C2D A:HEM600 4.3 19.0 1.0
C3B A:HEM600 4.3 22.8 1.0
N7 A:228601 4.3 21.4 1.0
C8 A:228601 4.4 19.4 1.0
NE1 A:TRP188 4.5 18.5 1.0
C A:CYS194 5.0 29.3 1.0
N A:GLY196 5.0 28.5 1.0

Reference:

D.D.Davey, M.Adler, D.Arnaiz, K.Eagen, S.Erickson, W.Guilford, M.Kenrick, M.M.Morrissey, M.Ohlmeyer, G.Pan, V.M.Paradkar, J.Parkinson, M.Polokoff, K.Saionz, C.Santos, B.Subramanyam, R.Vergona, R.G.Wei, M.Whitlow, B.Ye, Z.S.Zhao, J.J.Devlin, G.Phillips. Design, Synthesis, and Activity of 2-Imidazol-1-Ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem. V. 50 1146 2007.
ISSN: ISSN 0022-2623
PubMed: 17315988
DOI: 10.1021/JM061319I
Page generated: Sun Aug 4 01:07:07 2024

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