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Iron in PDB 4ux6: The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos)

Enzymatic activity of The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos)

All present enzymatic activity of The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos):
1.14.13.39;

Protein crystallography data

The structure of The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos), PDB code: 4ux6 was solved by D.R.Cheshire, G.Andrews, H.G.Beaton, T.Birkinshaw, N.Boughton-Smith, S.Connolly, T.R.Cook, A.Cooper, S.L.Cooper, D.Cox, J.Dixon, N.Gensmantel, P.J.Hamley, R.Harrison, P.Hartopp, H.Kack, T.Luker, A.Mete, I.Millichip, D.J.Nicholls, A.D.Pimm, S.A.St-Gallay, A.V.Wallace, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20 / 3.00
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 213.550, 213.550, 115.990, 90.00, 90.00, 120.00
R / Rfree (%) 23 / n/a

Iron Binding Sites:

The binding sites of Iron atom in the The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos) (pdb code 4ux6). 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 The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos), PDB code: 4ux6:

Iron binding site 1 out of 1 in 4ux6

Go back to Iron Binding Sites List in 4ux6
Iron binding site 1 out of 1 in the The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1497

b:22.1
occ:1.00
 FE B:HEM1497 0.0 22.1 1.0
ND B:HEM1497 2.0 22.7 1.0
NC B:HEM1497 2.0 27.1 1.0
NA B:HEM1497 2.0 23.0 1.0
NB B:HEM1497 2.1 23.7 1.0
SG B:CYS194 2.3 26.6 1.0
C4D B:HEM1497 3.0 22.6 1.0
C1D B:HEM1497 3.0 23.6 1.0
C1C B:HEM1497 3.0 27.9 1.0
C1A B:HEM1497 3.0 21.9 1.0
C4C B:HEM1497 3.1 26.5 1.0
C4A B:HEM1497 3.1 20.0 1.0
C1B B:HEM1497 3.1 21.4 1.0
C4B B:HEM1497 3.1 23.5 1.0
CHA B:HEM1497 3.4 21.2 1.0
CHD B:HEM1497 3.4 25.6 1.0
CHC B:HEM1497 3.4 24.3 1.0
CHB B:HEM1497 3.5 18.3 1.0
C6 B:YWO1499 3.5 20.0 1.0
CB B:CYS194 3.6 24.4 1.0
C5 B:YWO1499 3.7 20.0 1.0
C1 B:YWO1499 4.0 20.0 1.0
C13 B:YWO1499 4.1 20.0 1.0
C3D B:HEM1497 4.2 21.5 1.0
C2D B:HEM1497 4.3 23.7 1.0
C3A B:HEM1497 4.3 21.6 1.0
C2C B:HEM1497 4.3 29.1 1.0
C3C B:HEM1497 4.3 26.8 1.0
C2A B:HEM1497 4.3 21.5 1.0
C4 B:YWO1499 4.3 20.0 1.0
C3B B:HEM1497 4.3 21.6 1.0
C2B B:HEM1497 4.3 21.5 1.0
CA B:CYS194 4.4 23.5 1.0
C2 B:YWO1499 4.5 20.0 1.0
C3 B:YWO1499 4.7 20.0 1.0

Reference:

D.R.Cheshire, A.Aberg, G.M.K.Andersson, G.Andrews, H.G.Beaton, T.N.Birkinshaw, N.Boughton-Smith, S.Connolly, T.R.Cook, A.Cooper, S.L.Cooper, D.Cox, J.Dixon, N.Gensmantel, P.J.Hamley, R.Harrison, P.Hartopp, H.Kack, P.D.Leeson, T.Luker, A.Mete, I.Millichip, D.J.Nicholls, A.D.Pimm, S.A.St-Gallay, A.V.Wallace. The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos). Bioorg.Med.Chem.Lett. V. 21 2468 2011.
ISSN: ISSN 0960-894X
PubMed: 21398123
DOI: 10.1016/J.BMCL.2011.02.061
Page generated: Mon Aug 5 14:05:31 2024

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