Atomistry » Iron » PDB 4bmq-4ccp » 4c0c
Atomistry »
  Iron »
    PDB 4bmq-4ccp »
      4c0c »

Iron in PDB 4c0c: 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)-4-(4-(2,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide.

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)-4-(4-(2,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide.

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)-4-(4-(2,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide.:
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)-4-(4-(2,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide., PDB code: 4c0c was solved by C.M.Calvet, D.F.Vieira, J.Y.Choi, M.D.Cameron, J.Gut, D.Kellar, J.L.Siqueira-Neto, J.H.Mckerrow, W.R.Roush, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 80.68 / 2.04
Space group P 63 2 2
Cell size a, b, c (Å), α, β, γ (°) 128.528, 128.528, 116.721, 90.00, 90.00, 120.00
R / Rfree (%) 19.927 / 25.365

Other elements in 4c0c:

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)-4-(4-(2,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide. also contains other interesting chemical elements:

Fluorine (F) 3 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)-4-(4-(2,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide. (pdb code 4c0c). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was 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)-4-(4-(2,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide., PDB code: 4c0c:

Iron binding site 1 out of 1 in 4c0c

Go back to Iron Binding Sites List in 4c0c
Iron binding site 1 out of 1 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)-4-(4-(2,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide.


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)-4-(4-(2,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1450

b:26.5
occ:1.00
 FE A:HEM1450 0.0 26.5 1.0
ND A:HEM1450 1.9 25.3 1.0
NA A:HEM1450 1.9 23.7 1.0
NB A:HEM1450 2.0 23.1 1.0
NC A:HEM1450 2.0 23.9 1.0
N A:WVH1460 2.2 31.1 1.0
SG A:CYS422 2.3 26.7 1.0
C4D A:HEM1450 2.9 24.2 1.0
C1A A:HEM1450 2.9 23.2 1.0
C1D A:HEM1450 2.9 26.8 1.0
C4B A:HEM1450 2.9 23.2 1.0
C4A A:HEM1450 3.0 21.2 1.0
C2 A:WVH1460 3.0 28.8 1.0
C1C A:HEM1450 3.0 25.5 1.0
C1B A:HEM1450 3.0 25.8 1.0
C4C A:HEM1450 3.1 26.8 1.0
C1 A:WVH1460 3.1 29.2 1.0
CB A:CYS422 3.3 25.7 1.0
CHA A:HEM1450 3.3 21.6 1.0
CHC A:HEM1450 3.3 23.9 1.0
CHD A:HEM1450 3.4 27.1 1.0
CHB A:HEM1450 3.4 24.4 1.0
CA A:CYS422 4.0 26.9 1.0
C3A A:HEM1450 4.1 23.2 1.0
C2A A:HEM1450 4.1 24.1 1.0
C2D A:HEM1450 4.2 27.6 1.0
C3D A:HEM1450 4.2 28.8 1.0
C3B A:HEM1450 4.2 25.4 1.0
C2C A:HEM1450 4.2 25.5 1.0
C3C A:HEM1450 4.2 26.0 1.0
C2B A:HEM1450 4.3 22.9 1.0
C3 A:WVH1460 4.4 25.9 1.0
C A:WVH1460 4.4 26.7 1.0
N A:GLY424 4.8 31.0 1.0
C A:CYS422 4.8 31.0 1.0
N A:ILE423 4.9 28.6 1.0
C4 A:WVH1460 5.0 28.0 1.0

Reference:

C.M.Calvet, D.F.Vieira, J.Y.Choi, D.Kellar, M.D.Cameron, J.L.Siqueira-Neto, J.Gut, J.B.Johnston, L.Lin, S.Khan, J.H.Mckerrow, W.R.Roush, L.M.Podust. 4-Aminopyridyl-Based CYP51 Inhibitors As Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem. V. 57 6989 2014.
ISSN: ISSN 0022-2623
PubMed: 25101801
DOI: 10.1021/JM500448U
Page generated: Mon Aug 5 00:13:13 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy