Chlorine in PDB 3eah: Structure of Inhibited Human Enos Oxygenase Domain

All present enzymatic activity of Structure of Inhibited Human Enos Oxygenase Domain:
1.14.13.39;

The structure of Structure of Inhibited Human Enos Oxygenase Domain, PDB code: 3eah was solved by E.D.Garcin, A.S.Arvai, R.J.Rosenfeld, M.D.Kroeger, B.R.Crane, G.Andersson, G.Andrews, P.J.Hamley, P.R.Mallinder, D.J.Nicholls, S.A.St-Gallay, A.C.Tinker, N.P.Gensmantel, A.Mete, D.R.Cheshire, S.Connolly, D.J.Stuehr, A.Aberg, A.V.Wallace, J.A.Tainer, E.D.Getzoff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.44
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.090, 90.150, 156.100, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 25.8

The structure of Structure of Inhibited Human Enos Oxygenase Domain also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Structure of Inhibited Human Enos Oxygenase Domain (pdb code 3eah). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Inhibited Human Enos Oxygenase Domain, PDB code: 3eah:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Inhibited Human Enos Oxygenase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Inhibited Human Enos Oxygenase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1865 b:52.9 occ:1.00 C10 A:327864 3.0 53.8 1.0 OH A:TYR323 3.0 26.8 1.0 ND2 A:ASN332 3.1 28.8 1.0 OD1 A:ASN332 3.5 32.2 1.0 CG A:ASN332 3.7 30.9 1.0 OH A:TYR297 3.7 29.1 1.0 CE1 A:TYR323 3.7 26.2 1.0 NE2 A:GLN213 3.8 32.8 1.0 CZ A:TYR323 3.8 27.7 1.0 OE1 A:GLN213 4.1 34.3 1.0 NH1 A:ARG216 4.3 45.4 1.0 C9 A:327864 4.3 49.3 1.0 CD A:GLN213 4.4 33.5 1.0 CZ2 A:TRP296 4.4 28.7 1.0 NE1 A:TRP296 4.4 29.7 1.0 CZ A:TYR297 4.7 28.3 1.0 CE2 A:TRP296 4.8 28.2 1.0 NH2 A:ARG338 4.9 25.9 1.0

Chlorine binding site 2 out of 2 in the Structure of Inhibited Human Enos Oxygenase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Inhibited Human Enos Oxygenase Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl865 b:71.5 occ:1.00 ND2 B:ASN332 2.9 36.7 1.0 OH B:TYR323 2.9 34.1 1.0 C10 B:3271864 3.0 53.8 1.0 OD1 B:ASN332 3.5 39.7 1.0 CG B:ASN332 3.5 39.9 1.0 CE1 B:TYR323 3.6 32.8 1.0 CZ B:TYR323 3.7 31.9 1.0 OH B:TYR297 3.7 31.1 1.0 CZ2 B:TRP296 4.1 34.8 1.0 NE2 B:GLN213 4.3 41.7 1.0 C9 B:3271864 4.3 50.5 1.0 OE1 B:GLN213 4.4 41.4 1.0 NE1 B:TRP296 4.4 35.0 1.0 CE2 B:TRP296 4.6 34.2 1.0 CZ B:TYR297 4.7 29.8 1.0 CD B:GLN213 4.8 42.2 1.0 CD1 B:TYR323 4.9 31.0 1.0 NH2 B:ARG338 4.9 31.1 1.0 O B:GLU327 4.9 37.0 1.0 CB B:ASN332 4.9 39.4 1.0

E.D.Garcin, A.S.Arvai, R.J.Rosenfeld, M.D.Kroeger, B.R.Crane, G.Andersson, G.Andrews, P.J.Hamley, P.R.Mallinder, D.J.Nicholls, S.A.St-Gallay, A.C.Tinker, N.P.Gensmantel, A.Mete, D.R.Cheshire, S.Connolly, D.J.Stuehr, A.Aberg, A.V.Wallace, J.A.Tainer, E.D.Getzoff. Anchored Plasticity Opens Doors For Selective Inhibitor Design in Nitric Oxide Synthase. Nat.Chem.Biol. V. 4 700 2008.
ISSN: ISSN 1552-4450
PubMed: 18849972
DOI: 10.1038/NCHEMBIO.115