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Iron in PDB 2orp: Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 2-[4-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4-Yl)- 1-Isobutyryl-Piperazin-2-Yl]-N-[2-(4-Methoxy-Phenyl)- Ethyl]-Acetamide Complex

Enzymatic activity of Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 2-[4-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4-Yl)- 1-Isobutyryl-Piperazin-2-Yl]-N-[2-(4-Methoxy-Phenyl)- Ethyl]-Acetamide Complex

All present enzymatic activity of Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 2-[4-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4-Yl)- 1-Isobutyryl-Piperazin-2-Yl]-N-[2-(4-Methoxy-Phenyl)- Ethyl]-Acetamide Complex:
1.14.13.39;

Protein crystallography data

The structure of Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 2-[4-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4-Yl)- 1-Isobutyryl-Piperazin-2-Yl]-N-[2-(4-Methoxy-Phenyl)- Ethyl]-Acetamide Complex, PDB code: 2orp 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) 19.75 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 63.230, 73.750, 93.560, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 25.2

Iron Binding Sites:

The binding sites of Iron atom in the Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 2-[4-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4-Yl)- 1-Isobutyryl-Piperazin-2-Yl]-N-[2-(4-Methoxy-Phenyl)- Ethyl]-Acetamide Complex (pdb code 2orp). 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) 2-[4-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4-Yl)- 1-Isobutyryl-Piperazin-2-Yl]-N-[2-(4-Methoxy-Phenyl)- Ethyl]-Acetamide Complex, PDB code: 2orp:

Iron binding site 1 out of 1 in 2orp

Go back to Iron Binding Sites List in 2orp
Iron binding site 1 out of 1 in the Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 2-[4-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4-Yl)- 1-Isobutyryl-Piperazin-2-Yl]-N-[2-(4-Methoxy-Phenyl)- Ethyl]-Acetamide 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) 2-[4-(2-Imidazol-1-Yl-6-Methyl-Pyrimidin-4-Yl)- 1-Isobutyryl-Piperazin-2-Yl]-N-[2-(4-Methoxy-Phenyl)- Ethyl]-Acetamide Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe600

b:22.8
occ:1.00
 FE A:HEM600 0.0 22.8 1.0
NC A:HEM600 2.0 21.5 1.0
NB A:HEM600 2.0 22.5 1.0
ND A:HEM600 2.0 23.4 1.0
NA A:HEM600 2.0 24.5 1.0
SG A:CYS194 2.2 23.1 1.0
NFE A:R86601 2.2 22.5 1.0
C1C A:HEM600 3.0 21.8 1.0
C4C A:HEM600 3.0 20.2 1.0
C1D A:HEM600 3.0 19.2 1.0
C1B A:HEM600 3.0 23.4 1.0
C4B A:HEM600 3.0 22.1 1.0
C4A A:HEM600 3.1 24.7 1.0
C1A A:HEM600 3.1 26.7 1.0
C4D A:HEM600 3.1 21.9 1.0
C2 A:R86601 3.1 21.4 1.0
C5 A:R86601 3.2 19.7 1.0
CHD A:HEM600 3.4 18.5 1.0
CHC A:HEM600 3.4 18.4 1.0
CB A:CYS194 3.4 22.6 1.0
CHB A:HEM600 3.4 23.9 1.0
CHA A:HEM600 3.5 25.0 1.0
CA A:CYS194 4.2 24.7 1.0
N3 A:R86601 4.2 21.9 1.0
C2C A:HEM600 4.2 18.9 1.0
C3C A:HEM600 4.3 18.9 1.0
C2B A:HEM600 4.3 24.1 1.0
C2D A:HEM600 4.3 20.7 1.0
C3A A:HEM600 4.3 28.3 1.0
C2A A:HEM600 4.3 28.6 1.0
C4 A:R86601 4.3 20.7 1.0
C3B A:HEM600 4.3 21.4 1.0
C3D A:HEM600 4.3 20.9 1.0
NE1 A:TRP188 4.5 20.5 1.0
N A:GLY196 4.9 28.5 1.0
C A:CYS194 4.9 25.5 1.0
CE1 A:PHE363 5.0 21.1 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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