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Iron in PDB 3b3p: Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"- Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2- Diamine

Enzymatic activity of Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"- Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2- Diamine

All present enzymatic activity of Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"- Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2- Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"- Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2- Diamine, PDB code: 3b3p was solved by J.Igarashi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.86 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.580, 110.250, 164.390, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 26.5

Other elements in 3b3p:

The structure of Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"- Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2- Diamine also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"- Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2- Diamine (pdb code 3b3p). 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 Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"- Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2- Diamine, PDB code: 3b3p:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3b3p

Go back to Iron Binding Sites List in 3b3p
Iron binding site 1 out of 2 in the Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"- Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2- Diamine


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 Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"- Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2- Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:30.9
occ:1.00
 FE A:HEM750 0.0 30.9 1.0
NC A:HEM750 2.0 30.2 1.0
NB A:HEM750 2.0 31.3 1.0
ND A:HEM750 2.0 30.3 1.0
NA A:HEM750 2.0 31.2 1.0
SG A:CYS415 2.3 35.5 1.0
C1D A:HEM750 3.0 29.8 1.0
C1B A:HEM750 3.0 32.3 1.0
C4C A:HEM750 3.1 29.6 1.0
C4D A:HEM750 3.1 29.9 1.0
C4A A:HEM750 3.1 31.3 1.0
C1A A:HEM750 3.1 31.8 1.0
C1C A:HEM750 3.1 31.6 1.0
C4B A:HEM750 3.1 31.7 1.0
CB A:CYS415 3.4 34.5 1.0
CHD A:HEM750 3.4 31.2 1.0
CHB A:HEM750 3.4 32.1 1.0
CHA A:HEM750 3.5 29.5 1.0
CHC A:HEM750 3.5 31.2 1.0
CA A:CYS415 4.1 33.1 1.0
C4 A:JI7800 4.1 33.1 1.0
C5 A:JI7800 4.1 34.4 1.0
C3D A:HEM750 4.2 31.2 1.0
C2D A:HEM750 4.3 27.7 1.0
C2B A:HEM750 4.3 31.8 1.0
C3C A:HEM750 4.3 30.9 1.0
C3A A:HEM750 4.3 33.1 1.0
C3B A:HEM750 4.3 32.3 1.0
C2A A:HEM750 4.3 34.1 1.0
C2C A:HEM750 4.4 31.6 1.0
C3 A:JI7800 4.4 34.4 1.0
NE1 A:TRP409 4.4 30.6 1.0
C6 A:JI7800 4.5 35.6 1.0
C8 A:JI7800 4.5 31.1 1.0
C2 A:JI7800 4.7 38.0 1.0
N1 A:JI7800 4.7 35.7 1.0
C A:CYS415 4.9 33.7 1.0
N A:VAL416 5.0 32.2 1.0

Iron binding site 2 out of 2 in 3b3p

Go back to Iron Binding Sites List in 3b3p
Iron binding site 2 out of 2 in the Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"- Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2- Diamine


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 Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"- Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2- Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:31.0
occ:1.00
 FE B:HEM750 0.0 31.0 1.0
ND B:HEM750 1.9 28.4 1.0
NC B:HEM750 2.0 28.5 1.0
NA B:HEM750 2.0 30.8 1.0
NB B:HEM750 2.0 32.7 1.0
SG B:CYS415 2.3 34.5 1.0
C1D B:HEM750 3.0 28.2 1.0
C4D B:HEM750 3.0 30.0 1.0
C4C B:HEM750 3.0 27.4 1.0
C1A B:HEM750 3.0 32.5 1.0
C1C B:HEM750 3.0 29.0 1.0
C4A B:HEM750 3.1 31.8 1.0
C4B B:HEM750 3.1 33.3 1.0
C1B B:HEM750 3.1 33.6 1.0
CHD B:HEM750 3.3 30.5 1.0
CHA B:HEM750 3.4 30.6 1.0
CHC B:HEM750 3.4 30.5 1.0
CHB B:HEM750 3.5 34.0 1.0
CB B:CYS415 3.5 29.3 1.0
C4 B:JI7800 4.0 34.7 1.0
C5 B:JI7800 4.1 35.7 1.0
C3D B:HEM750 4.2 32.2 1.0
C2D B:HEM750 4.2 28.0 1.0
C3C B:HEM750 4.3 26.6 1.0
C2A B:HEM750 4.3 33.7 1.0
C2C B:HEM750 4.3 27.4 1.0
CA B:CYS415 4.3 30.6 1.0
C3A B:HEM750 4.3 31.4 1.0
C3 B:JI7800 4.3 37.2 1.0
C8 B:JI7800 4.4 33.0 1.0
C3B B:HEM750 4.4 33.9 1.0
C2B B:HEM750 4.4 33.8 1.0
NE1 B:TRP409 4.4 19.4 1.0
C6 B:JI7800 4.5 35.5 1.0
C2 B:JI7800 4.7 39.9 1.0
N B:GLY417 4.8 32.7 1.0
N1 B:JI7800 4.8 38.4 1.0
C B:CYS415 5.0 31.6 1.0

Reference:

J.Igarashi, H.Li, J.Jamal, H.Ji, J.Fang, G.R.Lawton, R.B.Silverman, T.L.Poulos. Crystal Structures of Constitutive Nitric Oxide Synthases in Complex with De Novo Designed Inhibitors. J.Med.Chem. V. 52 2060 2009.
ISSN: ISSN 0022-2623
PubMed: 19296678
DOI: 10.1021/JM900007A
Page generated: Sun Aug 4 07:37:13 2024

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