Iron in PDB 4uqh: 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-(3,4-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-(3,4-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-(3,4-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-(3,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide., PDB code: 4uqh 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) 111.19 / 2.43
Space group P 63 2 2
Cell size a, b, c (Å), α, β, γ (°) 128.394, 128.394, 116.573, 90.00, 90.00, 120.00
R / Rfree (%) 19.44 / 24.651

Other elements in 4uqh:

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-(3,4-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-(3,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide. (pdb code 4uqh). 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-(3,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide., PDB code: 4uqh:

Iron binding site 1 out of 1 in 4uqh

Go back to Iron Binding Sites List in 4uqh
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-(3,4-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-(3,4-Difluorophenyl)Piperazin-1- Yl)-2-Fluorobenzamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1450

b:28.7
occ:1.00
 FE A:HEM1450 0.0 28.7 1.0
ND A:HEM1450 1.8 26.2 1.0
NA A:HEM1450 2.0 25.3 1.0
NB A:HEM1450 2.0 24.5 1.0
NC A:HEM1450 2.1 27.4 1.0
N A:25S1485 2.2 34.6 1.0
SG A:CYS422 2.3 33.8 1.0
C4D A:HEM1450 2.8 26.4 1.0
C1D A:HEM1450 2.8 25.5 1.0
C4B A:HEM1450 3.0 24.3 1.0
C1A A:HEM1450 3.0 28.1 1.0
C4A A:HEM1450 3.0 28.1 1.0
C1B A:HEM1450 3.0 26.1 1.0
C4C A:HEM1450 3.0 28.4 1.0
C1C A:HEM1450 3.0 26.3 1.0
C2 A:25S1485 3.1 33.7 1.0
C1 A:25S1485 3.1 36.3 1.0
CHA A:HEM1450 3.3 24.1 1.0
CHD A:HEM1450 3.3 26.7 1.0
CHC A:HEM1450 3.4 26.0 1.0
CB A:CYS422 3.4 34.1 1.0
CHB A:HEM1450 3.4 27.0 1.0
C3D A:HEM1450 4.1 31.6 1.0
CA A:CYS422 4.1 35.7 1.0
C2D A:HEM1450 4.1 27.1 1.0
C3A A:HEM1450 4.2 28.3 1.0
C2A A:HEM1450 4.2 30.7 1.0
C3B A:HEM1450 4.2 26.4 1.0
C2B A:HEM1450 4.2 26.3 1.0
C3C A:HEM1450 4.2 28.2 1.0
C2C A:HEM1450 4.2 27.8 1.0
C3 A:25S1485 4.5 35.4 1.0
C A:25S1485 4.5 33.3 1.0
C A:CYS422 4.9 35.9 1.0
N A:ILE423 5.0 35.5 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: Sun Dec 13 15:49:54 2020

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