Iron in PDB 1p6i: Rat Neuronal Nos Heme Domain with (4S)-N-(4-Amino-5- [Aminoethyl]Aminopentyl)-N'-Nitroguanidine Bound

All present enzymatic activity of Rat Neuronal Nos Heme Domain with (4S)-N-(4-Amino-5- [Aminoethyl]Aminopentyl)-N'-Nitroguanidine Bound:
1.14.13.39;

The structure of Rat Neuronal Nos Heme Domain with (4S)-N-(4-Amino-5- [Aminoethyl]Aminopentyl)-N'-Nitroguanidine Bound, PDB code: 1p6i was solved by M.L.Flinspach, H.Li, J.Jamal, W.Yang, H.Huang, J.-M.Hah, J.A.Gomez-Vidal, E.A.Litzinger, R.B.Silverman, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.03 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.110, 110.690, 164.360, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 25.6

The structure of Rat Neuronal Nos Heme Domain with (4S)-N-(4-Amino-5- [Aminoethyl]Aminopentyl)-N'-Nitroguanidine Bound also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Iron atom in the Rat Neuronal Nos Heme Domain with (4S)-N-(4-Amino-5- [Aminoethyl]Aminopentyl)-N'-Nitroguanidine Bound (pdb code 1p6i). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Rat Neuronal Nos Heme Domain with (4S)-N-(4-Amino-5- [Aminoethyl]Aminopentyl)-N'-Nitroguanidine Bound, PDB code: 1p6i:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Rat Neuronal Nos Heme Domain with (4S)-N-(4-Amino-5- [Aminoethyl]Aminopentyl)-N'-Nitroguanidine Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Rat Neuronal Nos Heme Domain with (4S)-N-(4-Amino-5- [Aminoethyl]Aminopentyl)-N'-Nitroguanidine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe750 b:18.1 occ:1.00 FE A:HEM750 0.0 18.1 1.0 ND A:HEM750 2.0 19.6 1.0 NC A:HEM750 2.0 18.8 1.0 NB A:HEM750 2.0 19.5 1.0 NA A:HEM750 2.0 19.5 1.0 SG A:CYS415 2.2 19.1 1.0 C1D A:HEM750 3.0 18.9 1.0 C4C A:HEM750 3.0 18.9 1.0 C4D A:HEM750 3.0 19.1 1.0 C1C A:HEM750 3.1 18.9 1.0 C1B A:HEM750 3.1 19.2 1.0 C4B A:HEM750 3.1 19.3 1.0 C1A A:HEM750 3.1 19.2 1.0 C4A A:HEM750 3.1 19.2 1.0 CB A:CYS415 3.3 18.8 1.0 CHD A:HEM750 3.4 19.0 1.0 CHC A:HEM750 3.4 19.4 1.0 CHA A:HEM750 3.5 19.1 1.0 CHB A:HEM750 3.5 19.4 1.0 CA A:CYS415 4.1 18.4 1.0 NH1 A:DP3793 4.2 24.4 1.0 C3D A:HEM750 4.2 19.2 1.0 C2D A:HEM750 4.3 19.2 1.0 C3C A:HEM750 4.3 18.9 1.0 C2C A:HEM750 4.3 19.2 1.0 C2B A:HEM750 4.3 19.6 1.0 C2A A:HEM750 4.3 19.5 1.0 C3B A:HEM750 4.3 19.5 1.0 C3A A:HEM750 4.3 19.7 1.0 NE1 A:TRP409 4.4 20.1 1.0 CZ A:DP3793 4.4 25.3 1.0 NO A:DP3793 4.5 24.2 1.0 NH2 A:DP3793 4.8 24.1 1.0 C A:CYS415 4.8 18.2 1.0 O2 A:DP3793 4.8 24.4 1.0 N A:GLY417 4.8 18.8 1.0 NE A:DP3793 4.9 25.8 1.0 O3 A:DP3793 4.9 23.7 1.0 N A:VAL416 4.9 18.0 1.0

Iron binding site 2 out of 2 in the Rat Neuronal Nos Heme Domain with (4S)-N-(4-Amino-5- [Aminoethyl]Aminopentyl)-N'-Nitroguanidine Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Rat Neuronal Nos Heme Domain with (4S)-N-(4-Amino-5- [Aminoethyl]Aminopentyl)-N'-Nitroguanidine Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe750 b:17.2 occ:1.00 FE B:HEM750 0.0 17.2 1.0 ND B:HEM750 2.0 17.2 1.0 NB B:HEM750 2.0 17.7 1.0 NC B:HEM750 2.0 17.6 1.0 NA B:HEM750 2.0 17.4 1.0 SG B:CYS415 2.2 17.7 1.0 C4D B:HEM750 3.0 16.8 1.0 C1D B:HEM750 3.0 17.1 1.0 C4B B:HEM750 3.0 17.7 1.0 C1A B:HEM750 3.1 16.9 1.0 C4C B:HEM750 3.1 17.5 1.0 C1C B:HEM750 3.1 17.5 1.0 C1B B:HEM750 3.1 17.4 1.0 C4A B:HEM750 3.1 17.0 1.0 CB B:CYS415 3.3 17.1 1.0 CHA B:HEM750 3.4 17.0 1.0 CHD B:HEM750 3.4 17.3 1.0 CHC B:HEM750 3.4 17.7 1.0 CHB B:HEM750 3.5 17.4 1.0 CA B:CYS415 4.1 16.9 1.0 NH1 B:DP3794 4.1 24.4 1.0 C3D B:HEM750 4.2 17.4 1.0 C2D B:HEM750 4.3 17.1 1.0 C2A B:HEM750 4.3 17.2 1.0 C3B B:HEM750 4.3 18.4 1.0 C3C B:HEM750 4.3 17.7 1.0 C2C B:HEM750 4.3 17.8 1.0 C2B B:HEM750 4.3 17.9 1.0 C3A B:HEM750 4.3 16.9 1.0 CZ B:DP3794 4.3 24.6 1.0 NE1 B:TRP409 4.4 16.1 1.0 NO B:DP3794 4.5 24.1 1.0 NH2 B:DP3794 4.7 23.8 1.0 N B:GLY417 4.7 17.7 1.0 C B:CYS415 4.8 16.9 1.0 NE B:DP3794 4.8 25.2 1.0 O2 B:DP3794 4.8 24.6 1.0 N B:VAL416 4.9 16.8 1.0 O3 B:DP3794 4.9 24.0 1.0

M.L.Flinspach, H.Li, J.Jamal, W.Yang, H.Huang, J.M.Hah, J.A.Gomez-Vidal, E.A.Litzinger, R.B.Silverman, T.L.Poulos. Structural Basis For Dipeptide Amide Isoform-Selective Inhibition of Neuronal Nitric Oxide Synthase. Nat.Struct.Mol.Biol. V. 11 54 2004.
ISSN: ISSN 1545-9993
PubMed: 14718923
DOI: 10.1038/NSMB704