Iron in PDB 2y37: 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;

The structure of The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos), PDB code: 2y37 was solved by D.R.Cheshire, 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, 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)	26.21 / 2.60
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	212.492, 212.492, 115.372, 90.00, 90.00, 120.00
R / Rfree (%)	20.8 / 24.2

The structure of The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos) also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

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 2y37). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos), PDB code: 2y37:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 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 A:Fe1501 b:36.0 occ:1.00 FE A:HEM1501 0.0 36.0 1.0 NA A:HEM1501 1.9 36.2 1.0 NC A:HEM1501 1.9 35.8 1.0 ND A:HEM1501 2.0 36.1 1.0 NB A:HEM1501 2.0 35.6 1.0 SG A:CYS194 2.5 38.0 1.0 C4A A:HEM1501 3.0 36.2 1.0 C1D A:HEM1501 3.0 36.5 1.0 C4C A:HEM1501 3.0 36.1 1.0 C4D A:HEM1501 3.0 36.5 1.0 C1C A:HEM1501 3.0 35.7 1.0 C1A A:HEM1501 3.0 36.4 1.0 C1B A:HEM1501 3.0 36.0 1.0 C4B A:HEM1501 3.1 35.8 1.0 CB A:CYS194 3.3 34.8 1.0 CHB A:HEM1501 3.4 36.5 1.0 CHD A:HEM1501 3.4 36.8 1.0 CHC A:HEM1501 3.4 36.4 1.0 CHA A:HEM1501 3.4 36.9 1.0 C15 A:A541500 3.9 29.2 1.0 C14 A:A541500 4.0 29.1 1.0 CA A:CYS194 4.0 36.2 1.0 CL2 A:A541500 4.1 38.1 1.0 C3A A:HEM1501 4.2 36.8 1.0 C2A A:HEM1501 4.2 37.0 1.0 C2C A:HEM1501 4.2 36.2 1.0 C3D A:HEM1501 4.2 37.0 1.0 C3C A:HEM1501 4.2 36.3 1.0 C2D A:HEM1501 4.3 36.9 1.0 C2B A:HEM1501 4.3 36.1 1.0 C3B A:HEM1501 4.4 36.3 1.0 C16 A:A541500 4.5 29.4 1.0 NE1 A:TRP188 4.5 35.0 1.0 C13 A:A541500 4.6 28.5 1.0 C A:CYS194 4.8 43.9 1.0 N A:GLY196 4.8 36.5 1.0 N A:ILE195 4.8 40.5 1.0

Iron binding site 2 out of 2 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 2 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:Fe1500 b:33.7 occ:1.00 FE B:HEM1500 0.0 33.7 1.0 NA B:HEM1500 1.9 33.9 1.0 NC B:HEM1500 1.9 33.5 1.0 ND B:HEM1500 2.0 33.8 1.0 NB B:HEM1500 2.0 33.3 1.0 SG B:CYS194 2.5 36.2 1.0 C1D B:HEM1500 3.0 34.2 1.0 C4D B:HEM1500 3.0 34.2 1.0 C4B B:HEM1500 3.0 33.6 1.0 C1A B:HEM1500 3.0 34.1 1.0 C1B B:HEM1500 3.0 33.6 1.0 C1C B:HEM1500 3.0 33.4 1.0 C4C B:HEM1500 3.0 33.7 1.0 C4A B:HEM1500 3.0 33.9 1.0 CB B:CYS194 3.4 32.2 1.0 CHC B:HEM1500 3.4 34.1 1.0 CHD B:HEM1500 3.4 34.5 1.0 CHA B:HEM1500 3.4 34.6 1.0 CHB B:HEM1500 3.4 34.1 1.0 C15 B:A541499 3.9 31.5 1.0 C14 B:A541499 3.9 31.0 1.0 CL2 B:A541499 4.1 40.4 1.0 CA B:CYS194 4.1 33.6 1.0 C3D B:HEM1500 4.2 34.7 1.0 C2D B:HEM1500 4.2 34.5 1.0 C2A B:HEM1500 4.2 34.8 1.0 C3C B:HEM1500 4.3 33.9 1.0 C2B B:HEM1500 4.3 33.7 1.0 C2C B:HEM1500 4.3 33.9 1.0 C3A B:HEM1500 4.3 34.6 1.0 C3B B:HEM1500 4.3 34.0 1.0 NE1 B:TRP188 4.4 33.8 1.0 C16 B:A541499 4.5 30.3 1.0 C13 B:A541499 4.6 29.0 1.0 N B:GLY196 4.8 35.6 1.0 C B:CYS194 4.8 42.8 1.0 N B:ILE195 4.9 39.1 1.0 CD1 B:TRP188 5.0 33.8 1.0

D.R.Cheshire, A.Berg, G.M.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