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Iron in PDB 4kck: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-(2-((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-(3-(2-((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-(3-(2-((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-(3-(2-((3-(Thiophene-2-Carboximidamido)Benzyl)Amino)Ethyl) Phenyl)Thiophene-2-Carboximidamide, PDB code: 4kck 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 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.925, 111.064, 165.329, 90.00, 90.00, 90.00
R / Rfree (%) 21.6 / 26.4

Other elements in 4kck:

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

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-(3-(2-((3-(Thiophene-2-Carboximidamido)Benzyl)Amino)Ethyl) Phenyl)Thiophene-2-Carboximidamide (pdb code 4kck). 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-(3-(2-((3-(Thiophene-2-Carboximidamido)Benzyl)Amino)Ethyl) Phenyl)Thiophene-2-Carboximidamide, PDB code: 4kck:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4kck

Go back to Iron Binding Sites List in 4kck
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-(2-((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-(3-(2-((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:39.0
occ:1.00
 FE A:HEM801 0.0 39.0 1.0
NC A:HEM801 2.0 39.0 1.0
NA A:HEM801 2.0 42.0 1.0
ND A:HEM801 2.1 39.7 1.0
NB A:HEM801 2.1 40.9 1.0
SG A:CYS415 2.2 42.4 1.0
C4C A:HEM801 3.0 38.9 1.0
C1C A:HEM801 3.1 40.9 1.0
C4A A:HEM801 3.1 40.6 1.0
C4D A:HEM801 3.1 41.7 1.0
C1A A:HEM801 3.1 40.3 1.0
C1B A:HEM801 3.1 42.3 1.0
C4B A:HEM801 3.2 44.4 1.0
C1D A:HEM801 3.2 41.2 1.0
CB A:CYS415 3.4 36.8 1.0
CHB A:HEM801 3.4 40.0 1.0
CHD A:HEM801 3.5 38.9 1.0
CHA A:HEM801 3.5 41.5 1.0
CHC A:HEM801 3.6 42.6 1.0
CA A:CYS415 4.0 36.3 1.0
S01 A:H45803 4.3 50.8 1.0
C3C A:HEM801 4.3 40.9 1.0
NE1 A:TRP409 4.3 37.5 1.0
C2C A:HEM801 4.4 42.6 1.0
C3A A:HEM801 4.4 41.1 1.0
C2A A:HEM801 4.4 42.9 1.0
C3D A:HEM801 4.5 42.8 1.0
C3B A:HEM801 4.5 45.9 1.0
C2D A:HEM801 4.5 42.6 1.0
C2B A:HEM801 4.5 44.2 1.0
C12 A:H45803 4.5 39.2 1.0
C A:CYS415 4.8 37.8 1.0
N A:GLY417 4.8 36.9 1.0
N A:VAL416 4.8 36.5 1.0
CD1 A:TRP409 4.9 38.8 1.0

Iron binding site 2 out of 2 in 4kck

Go back to Iron Binding Sites List in 4kck
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-(2-((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-(3-(2-((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:34.4
occ:1.00
 FE B:HEM801 0.0 34.4 1.0
NC B:HEM801 2.0 33.6 1.0
NA B:HEM801 2.0 37.4 1.0
ND B:HEM801 2.1 33.2 1.0
NB B:HEM801 2.1 33.8 1.0
SG B:CYS415 2.4 35.1 1.0
C4C B:HEM801 3.0 33.9 1.0
C1A B:HEM801 3.1 34.2 1.0
C4A B:HEM801 3.1 35.5 1.0
C1D B:HEM801 3.1 32.1 1.0
C1C B:HEM801 3.1 33.7 1.0
C4D B:HEM801 3.1 35.3 1.0
C4B B:HEM801 3.1 38.0 1.0
C1B B:HEM801 3.1 35.1 1.0
CB B:CYS415 3.3 32.2 1.0
CHD B:HEM801 3.4 33.1 1.0
CHB B:HEM801 3.5 35.6 1.0
CHA B:HEM801 3.5 33.5 1.0
CHC B:HEM801 3.5 36.8 1.0
CA B:CYS415 4.1 33.5 1.0
S01 B:H45803 4.1 47.4 1.0
C12 B:H45803 4.2 37.9 1.0
C3C B:HEM801 4.3 32.4 1.0
C2A B:HEM801 4.3 35.4 1.0
C3A B:HEM801 4.3 34.6 1.0
C2C B:HEM801 4.4 34.7 1.0
C3B B:HEM801 4.4 39.1 1.0
C3D B:HEM801 4.5 36.5 1.0
C2D B:HEM801 4.5 34.4 1.0
NE1 B:TRP409 4.5 33.2 1.0
C2B B:HEM801 4.5 37.1 1.0
N B:GLY417 4.6 40.8 1.0
C B:CYS415 4.8 35.5 1.0
CA B:GLY417 4.9 42.2 1.0
C13 B:H45803 4.9 38.9 1.0
C05 B:H45803 4.9 41.7 1.0
N B:VAL416 4.9 37.4 1.0
CD1 B:TRP409 5.0 32.7 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 05:20:09 2024

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