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Iron in PDB 4kcm: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide, PDB code: 4kcm was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 92.19 / 2.07
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.744, 110.792, 165.245, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 23.6

Other elements in 4kcm:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide also contains other interesting chemical elements:

Bromine (Br) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide (pdb code 4kcm). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide, PDB code: 4kcm:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4kcm

Go back to Iron Binding Sites List in 4kcm
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:36.2
occ:1.00
 FE A:HEM801 0.0 36.2 1.0
NC A:HEM801 2.0 36.6 1.0
NA A:HEM801 2.0 36.1 1.0
ND A:HEM801 2.1 35.4 1.0
NB A:HEM801 2.1 37.5 1.0
SG A:CYS415 2.3 41.6 1.0
C4C A:HEM801 3.1 34.0 1.0
C4A A:HEM801 3.1 35.1 1.0
C1C A:HEM801 3.1 34.8 1.0
C1D A:HEM801 3.1 35.3 1.0
C4B A:HEM801 3.2 35.7 1.0
C4D A:HEM801 3.2 36.1 1.0
C1B A:HEM801 3.2 37.5 1.0
C1A A:HEM801 3.2 34.8 1.0
CB A:CYS415 3.3 36.7 1.0
CHD A:HEM801 3.5 32.9 1.0
CHB A:HEM801 3.5 35.9 1.0
CHC A:HEM801 3.5 36.0 1.0
CHA A:HEM801 3.6 34.8 1.0
S21 A:1QF803 4.1 43.1 1.0
CA A:CYS415 4.1 34.8 1.0
C3C A:HEM801 4.3 34.5 1.0
C2C A:HEM801 4.4 36.0 1.0
C3A A:HEM801 4.4 34.2 1.0
NE1 A:TRP409 4.4 36.5 1.0
C2A A:HEM801 4.4 35.1 1.0
C3D A:HEM801 4.4 35.7 1.0
C2D A:HEM801 4.5 35.9 1.0
C3B A:HEM801 4.5 35.8 1.0
C2B A:HEM801 4.5 35.1 1.0
N A:GLY417 4.7 32.4 1.0
C32 A:1QF803 4.7 35.9 1.0
C A:CYS415 4.8 36.8 1.0
C22 A:1QF803 4.8 39.4 1.0
C25 A:1QF803 4.8 36.7 1.0
N A:VAL416 4.9 36.1 1.0
CA A:GLY417 5.0 36.0 1.0

Iron binding site 2 out of 2 in 4kcm

Go back to Iron Binding Sites List in 4kcm
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl)Amino) Ethyl)Phenyl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:33.6
occ:1.00
 FE B:HEM801 0.0 33.6 1.0
NC B:HEM801 2.0 35.7 1.0
NA B:HEM801 2.0 36.6 1.0
NB B:HEM801 2.1 31.8 1.0
ND B:HEM801 2.1 32.8 1.0
SG B:CYS415 2.4 33.3 1.0
C4C B:HEM801 3.1 35.1 1.0
C4B B:HEM801 3.1 36.4 1.0
C1C B:HEM801 3.1 32.9 1.0
C4A B:HEM801 3.1 33.0 1.0
C1D B:HEM801 3.1 34.5 1.0
C1B B:HEM801 3.1 35.2 1.0
C1A B:HEM801 3.1 34.0 1.0
C4D B:HEM801 3.2 36.0 1.0
CB B:CYS415 3.4 30.9 1.0
CHD B:HEM801 3.5 33.2 1.0
CHB B:HEM801 3.5 35.6 1.0
CHC B:HEM801 3.5 34.0 1.0
CHA B:HEM801 3.6 33.6 1.0
S21 B:1QF803 4.0 39.7 1.0
CA B:CYS415 4.2 30.5 1.0
C3C B:HEM801 4.3 36.0 1.0
NE1 B:TRP409 4.4 33.9 1.0
C2C B:HEM801 4.4 37.5 1.0
C3A B:HEM801 4.4 32.4 1.0
C2A B:HEM801 4.4 35.0 1.0
C3B B:HEM801 4.4 38.5 1.0
C2D B:HEM801 4.5 37.4 1.0
C2B B:HEM801 4.5 36.3 1.0
C3D B:HEM801 4.5 35.5 1.0
N B:GLY417 4.6 37.8 1.0
C32 B:1QF803 4.6 34.3 1.0
C25 B:1QF803 4.8 34.6 1.0
C B:CYS415 4.8 33.9 1.0
C22 B:1QF803 4.8 34.5 1.0
N B:VAL416 4.9 33.4 1.0
CD1 B:TRP409 4.9 33.4 1.0
CA B:GLY417 5.0 37.2 1.0

Reference:

H.Huang, H.Li, S.Yang, G.Chreifi, P.Martasek, L.J.Roman, F.L.Meyskens, T.L.Poulos, R.B.Silverman. Potent and Selective Double-Headed Thiophene-2-Carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase For the Treatment of Melanoma. J.Med.Chem. V. 57 686 2014.
ISSN: ISSN 0022-2623
PubMed: 24447275
DOI: 10.1021/JM401252E
Page generated: Mon Aug 5 05:21:03 2024

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