Atomistry » Iron » PDB 4bmq-4ccp » 4by0
Atomistry »
  Iron »
    PDB 4bmq-4ccp »
      4by0 »

Iron in PDB 4by0: Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4- Carboxamide

Enzymatic activity of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4- Carboxamide

All present enzymatic activity of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4- Carboxamide:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4- Carboxamide, PDB code: 4by0 was solved by J.Y.Choi, C.M.Calvet, D.F.Vieira, S.S.Gunatilleke, M.D.Cameron, J.H.Mckerrow, L.M.Podust, W.R.Roush, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 80.16 / 3.10
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 124.167, 124.167, 119.839, 90.00, 90.00, 120.00
R / Rfree (%) 23.195 / 29.748

Other elements in 4by0:

The structure of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4- Carboxamide also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4- Carboxamide (pdb code 4by0). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4- Carboxamide, PDB code: 4by0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4by0

Go back to Iron Binding Sites List in 4by0
Iron binding site 1 out of 2 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4- Carboxamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1450

b:43.2
occ:1.00
 FE A:HEM1450 0.0 43.2 1.0
ND A:HEM1450 1.9 45.2 1.0
NA A:HEM1450 2.0 45.0 1.0
N1 A:5PS1460 2.0 62.4 1.0
SG A:CYS422 2.0 45.7 1.0
NC A:HEM1450 2.1 42.0 1.0
NB A:HEM1450 2.1 45.0 1.0
C1D A:HEM1450 2.8 44.0 1.0
C4D A:HEM1450 2.9 50.1 1.0
C3 A:5PS1460 2.9 63.4 1.0
C2 A:5PS1460 2.9 65.7 1.0
C1A A:HEM1450 3.0 49.3 1.0
C4B A:HEM1450 3.0 45.8 1.0
C4A A:HEM1450 3.0 45.4 1.0
C4C A:HEM1450 3.0 42.8 1.0
C1C A:HEM1450 3.0 42.5 1.0
C1B A:HEM1450 3.1 46.8 1.0
CB A:CYS422 3.3 48.2 1.0
CHD A:HEM1450 3.3 42.4 1.0
CHA A:HEM1450 3.4 49.4 1.0
CHC A:HEM1450 3.4 43.6 1.0
CHB A:HEM1450 3.5 45.0 1.0
CA A:CYS422 4.0 50.0 1.0
C2D A:HEM1450 4.1 48.8 1.0
C3D A:HEM1450 4.1 50.9 1.0
C2A A:HEM1450 4.2 51.0 1.0
C4 A:5PS1460 4.2 63.4 1.0
C3A A:HEM1450 4.2 46.8 1.0
C1 A:5PS1460 4.2 66.0 1.0
C3C A:HEM1450 4.3 44.6 1.0
C3B A:HEM1450 4.3 51.0 1.0
C2C A:HEM1450 4.3 42.9 1.0
C2B A:HEM1450 4.3 48.5 1.0
C5 A:5PS1460 4.8 62.6 1.0
CB A:ALA291 4.8 54.6 1.0
N A:ILE423 4.8 47.1 1.0
C A:CYS422 4.9 49.8 1.0
N A:GLY424 5.0 54.5 1.0

Iron binding site 2 out of 2 in 4by0

Go back to Iron Binding Sites List in 4by0
Iron binding site 2 out of 2 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4- Carboxamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-3,3'-Difluoro-(1,1'-Biphenyl)-4- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1450

b:69.5
occ:1.00
 FE B:HEM1450 0.0 69.5 1.0
N1 B:5PS1460 1.9 69.7 1.0
ND B:HEM1450 1.9 75.2 1.0
NA B:HEM1450 2.0 67.1 1.0
NC B:HEM1450 2.1 61.5 1.0
NB B:HEM1450 2.1 72.5 1.0
SG B:CYS422 2.1 66.6 1.0
C3 B:5PS1460 2.7 74.5 1.0
C2 B:5PS1460 2.8 69.7 1.0
C1D B:HEM1450 2.9 73.4 1.0
C4D B:HEM1450 2.9 77.4 1.0
C1A B:HEM1450 2.9 70.6 1.0
C4A B:HEM1450 3.0 69.6 1.0
C4B B:HEM1450 3.0 71.6 1.0
C4C B:HEM1450 3.0 64.4 1.0
C1B B:HEM1450 3.0 72.5 1.0
C1C B:HEM1450 3.1 62.8 1.0
CB B:CYS422 3.3 76.4 1.0
CHA B:HEM1450 3.3 76.9 1.0
CHD B:HEM1450 3.4 68.1 1.0
CHB B:HEM1450 3.4 70.0 1.0
CHC B:HEM1450 3.4 67.9 1.0
C4 B:5PS1460 4.1 74.0 1.0
CA B:CYS422 4.1 76.2 1.0
C1 B:5PS1460 4.1 73.6 1.0
C2A B:HEM1450 4.1 70.7 1.0
C3A B:HEM1450 4.1 68.5 1.0
C2D B:HEM1450 4.1 76.8 1.0
C3D B:HEM1450 4.2 78.7 1.0
C3C B:HEM1450 4.2 65.2 1.0
C2C B:HEM1450 4.3 64.6 1.0
C2B B:HEM1450 4.3 73.1 1.0
C3B B:HEM1450 4.3 71.0 1.0
N B:GLY424 4.5 76.4 1.0
C5 B:5PS1460 4.6 71.2 1.0
CA B:GLY424 4.6 76.6 1.0
C B:CYS422 4.9 71.9 1.0

Reference:

J.Y.Choi, C.M.Calvet, D.F.Vieira, S.S.Gunatilleke, M.D.Cameron, J.H.Mckerrow, L.M.Podust, W.R.Roush. R-Configuration of 4-Aminopyridyl-Based Inhibitors of CYP51 Confers Superior Efficacy Against Trypanosoma Cruzi Acs Med.Chem.Lett. V. 5 434 2014.
ISSN: ISSN 1948-5875
PubMed: 24900854
DOI: 10.1021/ML500010M
Page generated: Mon Aug 5 00:13:13 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy