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Iron in PDB 4uvr: Binding Mode, Selectivity and Potency of N-Indolyl- Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi CYP51

Enzymatic activity of Binding Mode, Selectivity and Potency of N-Indolyl- Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi CYP51

All present enzymatic activity of Binding Mode, Selectivity and Potency of N-Indolyl- Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi CYP51:
1.14.13.70;

Protein crystallography data

The structure of Binding Mode, Selectivity and Potency of N-Indolyl- Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi CYP51, PDB code: 4uvr was solved by D.F.Vieira, J.Y.Choi, C.M.Calvet, J.Gut, D.Kellar, J.L.Siqueira-Neto, J.B.Johnston, 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) 110.95 / 2.48
Space group P 63 2 2
Cell size a, b, c (Å), α, β, γ (°) 128.115, 128.115, 117.781, 90.00, 90.00, 120.00
R / Rfree (%) 19.181 / 25.25

Other elements in 4uvr:

The structure of Binding Mode, Selectivity and Potency of N-Indolyl- Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi CYP51 also contains other interesting chemical elements:

Fluorine (F) 1 atom
Chlorine (Cl) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Binding Mode, Selectivity and Potency of N-Indolyl- Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi CYP51 (pdb code 4uvr). 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 Binding Mode, Selectivity and Potency of N-Indolyl- Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi CYP51, PDB code: 4uvr:

Iron binding site 1 out of 1 in 4uvr

Go back to Iron Binding Sites List in 4uvr
Iron binding site 1 out of 1 in the Binding Mode, Selectivity and Potency of N-Indolyl- Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi CYP51


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Binding Mode, Selectivity and Potency of N-Indolyl- Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi CYP51 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1450

b:27.7
occ:1.00
 FE A:HEM1450 0.0 27.7 1.0
ND A:HEM1450 1.9 26.4 1.0
NA A:HEM1450 1.9 24.7 1.0
NB A:HEM1450 2.1 25.8 1.0
NC A:HEM1450 2.1 26.1 1.0
N5 A:J5Y1477 2.1 31.1 1.0
SG A:CYS422 2.3 30.5 1.0
C4D A:HEM1450 2.9 25.8 1.0
C1D A:HEM1450 2.9 25.5 1.0
C1A A:HEM1450 2.9 24.7 1.0
C4B A:HEM1450 3.0 27.2 1.0
C4A A:HEM1450 3.0 27.2 1.0
C29 A:J5Y1477 3.0 33.9 1.0
C30 A:J5Y1477 3.0 32.2 1.0
C1B A:HEM1450 3.0 28.5 1.0
C4C A:HEM1450 3.1 27.6 1.0
C1C A:HEM1450 3.1 27.5 1.0
CHA A:HEM1450 3.3 24.1 1.0
CHD A:HEM1450 3.4 27.2 1.0
CHC A:HEM1450 3.4 27.0 1.0
CHB A:HEM1450 3.4 28.5 1.0
CB A:CYS422 3.4 29.2 1.0
CA A:CYS422 4.1 31.8 1.0
C3D A:HEM1450 4.1 28.4 1.0
C2D A:HEM1450 4.1 27.0 1.0
C2A A:HEM1450 4.1 25.4 1.0
C3A A:HEM1450 4.1 25.7 1.0
C2B A:HEM1450 4.2 28.2 1.0
C3B A:HEM1450 4.2 29.0 1.0
C3C A:HEM1450 4.2 27.5 1.0
C2C A:HEM1450 4.3 28.6 1.0
C31 A:J5Y1477 4.3 32.8 1.0
C28 A:J5Y1477 4.3 34.2 1.0
C A:CYS422 4.9 32.9 1.0
C27 A:J5Y1477 4.9 33.5 1.0
N A:ILE423 4.9 31.3 1.0

Reference:

D.F.Vieira, J.Y.Choi, C.M.Calvet, J.L.Siqueira-Neto, J.B.Johnston, D.Kellar, J.Gut, M.D.Cameron, J.H.Mckerrow, W.R.Roush, L.M.Podust. Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino- Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi CYP51 J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25393646
DOI: 10.1021/JM501568B
Page generated: Mon Aug 5 14:05:31 2024

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