Atomistry » Iron » PDB 3ark-3b99 » 3b3m
Atomistry »
  Iron »
    PDB 3ark-3b99 »
      3b3m »

Iron in PDB 3b3m: Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-3-{Cis-4'-[(6"-Aminopyridin-2"-Yl) Methyl]Pyrrolidin-3'-Ylamino}Propan-1-Ol

Enzymatic activity of Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-3-{Cis-4'-[(6"-Aminopyridin-2"-Yl) Methyl]Pyrrolidin-3'-Ylamino}Propan-1-Ol

All present enzymatic activity of Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-3-{Cis-4'-[(6"-Aminopyridin-2"-Yl) Methyl]Pyrrolidin-3'-Ylamino}Propan-1-Ol:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-3-{Cis-4'-[(6"-Aminopyridin-2"-Yl) Methyl]Pyrrolidin-3'-Ylamino}Propan-1-Ol, PDB code: 3b3m 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) 49.12 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.500, 109.530, 163.250, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 23.3

Other elements in 3b3m:

The structure of Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-3-{Cis-4'-[(6"-Aminopyridin-2"-Yl) Methyl]Pyrrolidin-3'-Ylamino}Propan-1-Ol also contains other interesting chemical elements:

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 (+-)-3-{Cis-4'-[(6"-Aminopyridin-2"-Yl) Methyl]Pyrrolidin-3'-Ylamino}Propan-1-Ol (pdb code 3b3m). 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 (+-)-3-{Cis-4'-[(6"-Aminopyridin-2"-Yl) Methyl]Pyrrolidin-3'-Ylamino}Propan-1-Ol, PDB code: 3b3m:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3b3m

Go back to Iron Binding Sites List in 3b3m
Iron binding site 1 out of 2 in the Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-3-{Cis-4'-[(6"-Aminopyridin-2"-Yl) Methyl]Pyrrolidin-3'-Ylamino}Propan-1-Ol


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 (+-)-3-{Cis-4'-[(6"-Aminopyridin-2"-Yl) Methyl]Pyrrolidin-3'-Ylamino}Propan-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:18.2
occ:1.00
 FE A:HEM750 0.0 18.2 1.0
NA A:HEM750 2.0 20.1 1.0
NC A:HEM750 2.0 18.8 1.0
NB A:HEM750 2.0 20.5 1.0
ND A:HEM750 2.0 19.5 1.0
SG A:CYS415 2.3 22.2 1.0
C4A A:HEM750 3.1 20.1 1.0
C1C A:HEM750 3.1 19.4 1.0
C1A A:HEM750 3.1 19.2 1.0
C4C A:HEM750 3.1 18.3 1.0
C1B A:HEM750 3.1 20.0 1.0
C4D A:HEM750 3.1 18.9 1.0
C1D A:HEM750 3.1 18.2 1.0
C4B A:HEM750 3.1 20.9 1.0
CB A:CYS415 3.4 20.6 1.0
CHC A:HEM750 3.4 20.4 1.0
CHD A:HEM750 3.4 19.6 1.0
CHB A:HEM750 3.4 20.0 1.0
CHA A:HEM750 3.5 18.1 1.0
C4 A:JI1800 3.7 21.8 1.0
C3 A:JI1800 3.8 20.6 1.0
CA A:CYS415 4.1 20.1 1.0
C5 A:JI1800 4.3 22.1 1.0
C3D A:HEM750 4.3 19.2 1.0
C2A A:HEM750 4.3 19.8 1.0
C2B A:HEM750 4.3 21.1 1.0
C3A A:HEM750 4.3 20.7 1.0
C2C A:HEM750 4.3 19.2 1.0
C2D A:HEM750 4.3 18.9 1.0
C3C A:HEM750 4.3 19.4 1.0
C3B A:HEM750 4.3 20.6 1.0
NE1 A:TRP409 4.3 20.0 1.0
C2 A:JI1800 4.4 21.1 1.0
C A:CYS415 4.8 20.5 1.0
N A:GLY417 4.8 20.5 1.0
C6 A:JI1800 4.8 21.4 1.0
N1 A:JI1800 4.9 21.6 1.0
N A:VAL416 4.9 19.4 1.0

Iron binding site 2 out of 2 in 3b3m

Go back to Iron Binding Sites List in 3b3m
Iron binding site 2 out of 2 in the Structure of Neuronal Nos Heme Domain in Complex with A Inhibitor (+-)-3-{Cis-4'-[(6"-Aminopyridin-2"-Yl) Methyl]Pyrrolidin-3'-Ylamino}Propan-1-Ol


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 (+-)-3-{Cis-4'-[(6"-Aminopyridin-2"-Yl) Methyl]Pyrrolidin-3'-Ylamino}Propan-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:17.0
occ:1.00
 FE B:HEM750 0.0 17.0 1.0
NC B:HEM750 2.0 17.1 1.0
NA B:HEM750 2.0 17.9 1.0
NB B:HEM750 2.0 17.9 1.0
ND B:HEM750 2.0 17.6 1.0
SG B:CYS415 2.3 17.3 1.0
C4C B:HEM750 3.0 16.5 1.0
C1A B:HEM750 3.0 18.4 1.0
C1C B:HEM750 3.0 17.1 1.0
C1D B:HEM750 3.1 16.1 1.0
C4D B:HEM750 3.1 17.2 1.0
C1B B:HEM750 3.1 18.1 1.0
C4B B:HEM750 3.1 18.9 1.0
C4A B:HEM750 3.1 18.2 1.0
CB B:CYS415 3.3 15.9 1.0
CHD B:HEM750 3.4 17.9 1.0
CHC B:HEM750 3.4 18.0 1.0
CHA B:HEM750 3.4 17.0 1.0
CHB B:HEM750 3.5 17.9 1.0
C4 B:JI1800 3.7 23.6 1.0
C3 B:JI1800 3.8 22.5 1.0
CA B:CYS415 4.1 15.9 1.0
C5 B:JI1800 4.2 22.8 1.0
C3C B:HEM750 4.3 17.5 1.0
C2C B:HEM750 4.3 17.1 1.0
C2A B:HEM750 4.3 19.5 1.0
NE1 B:TRP409 4.3 15.5 1.0
C3D B:HEM750 4.3 18.1 1.0
C2D B:HEM750 4.3 16.7 1.0
C2B B:HEM750 4.3 18.5 1.0
C3B B:HEM750 4.3 20.2 1.0
C3A B:HEM750 4.3 19.5 1.0
C2 B:JI1800 4.4 23.4 1.0
N B:GLY417 4.7 17.6 1.0
C B:CYS415 4.8 16.5 1.0
C6 B:JI1800 4.8 23.4 1.0
N1 B:JI1800 4.9 22.7 1.0
N B:VAL416 4.9 16.4 1.0
CD1 B:TRP409 5.0 16.3 1.0

Reference:

H.Ji, B.Z.Stanton, J.Igarashi, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Minimal Pharmacophoric Elements and Fragment Hopping, An Approach Directed at Molecular Diversity and Isozyme Selectivity. Design of Selective Neuronal Nitric Oxide Synthase Inhibitors. J.Am.Chem.Soc. V. 130 3900 2008.
ISSN: ISSN 0002-7863
PubMed: 18321097
DOI: 10.1021/JA0772041
Page generated: Sun Dec 13 15:01:31 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy