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Iron in PDB 1dd7: Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (N-[(1,3-Benzodioxol-5-Yl)Methyl]-1-[2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl]-4-(Methoxycarbonyl)-Piperazine-2-Acetamide Complex

Enzymatic activity of Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (N-[(1,3-Benzodioxol-5-Yl)Methyl]-1-[2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl]-4-(Methoxycarbonyl)-Piperazine-2-Acetamide Complex

All present enzymatic activity of Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (N-[(1,3-Benzodioxol-5-Yl)Methyl]-1-[2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl]-4-(Methoxycarbonyl)-Piperazine-2-Acetamide Complex:
1.14.13.39;

Protein crystallography data

The structure of Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (N-[(1,3-Benzodioxol-5-Yl)Methyl]-1-[2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl]-4-(Methoxycarbonyl)-Piperazine-2-Acetamide Complex, PDB code: 1dd7 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) 8.00 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 63.420, 73.930, 93.640, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 28.4

Iron Binding Sites:

The binding sites of Iron atom in the Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (N-[(1,3-Benzodioxol-5-Yl)Methyl]-1-[2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl]-4-(Methoxycarbonyl)-Piperazine-2-Acetamide Complex (pdb code 1dd7). 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) (N-[(1,3-Benzodioxol-5-Yl)Methyl]-1-[2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl]-4-(Methoxycarbonyl)-Piperazine-2-Acetamide Complex, PDB code: 1dd7:

Iron binding site 1 out of 1 in 1dd7

Go back to Iron Binding Sites List in 1dd7
Iron binding site 1 out of 1 in the Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) (N-[(1,3-Benzodioxol-5-Yl)Methyl]-1-[2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl]-4-(Methoxycarbonyl)-Piperazine-2-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) (N-[(1,3-Benzodioxol-5-Yl)Methyl]-1-[2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl]-4-(Methoxycarbonyl)-Piperazine-2-Acetamide Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe600

b:36.3
occ:1.00
 FE A:HEM600 0.0 36.3 1.0
NA A:HEM600 1.9 34.8 1.0
NB A:HEM600 2.0 35.9 1.0
ND A:HEM600 2.0 34.7 1.0
SG A:CYS194 2.1 34.4 1.0
NFE A:1PM601 2.2 36.8 1.0
NC A:HEM600 2.2 35.2 1.0
C2 A:1PM601 2.9 29.2 1.0
C4A A:HEM600 3.0 36.1 1.0
C1A A:HEM600 3.0 36.1 1.0
C1B A:HEM600 3.1 35.5 1.0
C4B A:HEM600 3.1 32.8 1.0
C4D A:HEM600 3.1 33.7 1.0
C1D A:HEM600 3.1 31.6 1.0
C1C A:HEM600 3.2 31.8 1.0
C4C A:HEM600 3.3 30.4 1.0
C5 A:1PM601 3.3 34.6 1.0
CB A:CYS194 3.4 35.0 1.0
CHB A:HEM600 3.4 34.9 1.0
CHA A:HEM600 3.4 35.0 1.0
CHC A:HEM600 3.5 33.8 1.0
CHD A:HEM600 3.6 31.1 1.0
HE1 A:TRP188 3.7 12.0 1.0
H A:GLY196 3.9 12.0 1.0
CA A:CYS194 4.0 35.0 1.0
N3 A:1PM601 4.1 34.2 1.0
C3A A:HEM600 4.2 35.2 1.0
C2A A:HEM600 4.2 36.8 1.0
HHC A:HEM600 4.2 12.0 1.0
C2B A:HEM600 4.3 31.8 1.0
C3B A:HEM600 4.3 30.9 1.0
C2D A:HEM600 4.3 27.5 1.0
C4 A:1PM601 4.3 28.9 1.0
C3D A:HEM600 4.4 32.2 1.0
HHB A:HEM600 4.4 12.0 1.0
NE1 A:TRP188 4.4 28.3 1.0
H A:ILE195 4.5 12.0 1.0
C2C A:HEM600 4.5 32.6 1.0
HHA A:HEM600 4.5 12.0 1.0
C3C A:HEM600 4.5 29.1 1.0
HHD A:HEM600 4.6 12.0 1.0
C A:CYS194 4.7 35.8 1.0
N A:GLY196 4.8 36.4 1.0
N A:ILE195 4.8 37.3 1.0

Reference:

K.Mcmillan, M.Adler, D.S.Auld, J.J.Baldwin, E.Blasko, L.J.Browne, D.Chelsky, D.Davey, R.E.Dolle, K.A.Eagen, S.Erickson, R.I.Feldman, C.B.Glaser, C.Mallari, M.M.Morrissey, M.H.Ohlmeyer, G.Pan, J.F.Parkinson, G.B.Phillips, M.A.Polokoff, N.H.Sigal, R.Vergona, M.Whitlow, T.A.Young, J.J.Devlin. Allosteric Inhibitors of Inducible Nitric Oxide Synthase Dimerization Discovered Via Combinatorial Chemistry. Proc.Natl.Acad.Sci.Usa V. 97 1506 2000.
ISSN: ISSN 0027-8424
PubMed: 10677491
DOI: 10.1073/PNAS.97.4.1506
Page generated: Sun Dec 13 14:10:17 2020

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