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Iron in PDB 4coh: Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor

Enzymatic activity of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor

All present enzymatic activity of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor, PDB code: 4coh was solved by D.F.Vieira, J.Y.Choi, 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) 137.11 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 79.218, 96.392, 137.113, 90.00, 90.00, 90.00
R / Rfree (%) 17.415 / 24.295

Other elements in 4coh:

The structure of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor 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 Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor (pdb code 4coh). 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 Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor, PDB code: 4coh:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4coh

Go back to Iron Binding Sites List in 4coh
Iron binding site 1 out of 2 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor


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 Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1450

b:13.2
occ:1.00
 FE A:HEM1450 0.0 13.2 1.0
NC A:HEM1450 2.0 13.4 1.0
NB A:HEM1450 2.1 14.3 1.0
N1 A:T9H1460 2.1 15.7 1.0
NA A:HEM1450 2.1 14.4 1.0
ND A:HEM1450 2.1 15.5 1.0
SG A:CYS422 2.3 17.0 1.0
C3 A:T9H1460 3.0 17.9 1.0
C4C A:HEM1450 3.0 16.1 1.0
C4B A:HEM1450 3.0 13.5 1.0
C2 A:T9H1460 3.1 16.5 1.0
C1C A:HEM1450 3.1 13.9 1.0
C4A A:HEM1450 3.1 15.9 1.0
C1D A:HEM1450 3.1 18.6 1.0
C4D A:HEM1450 3.1 16.7 1.0
C1A A:HEM1450 3.1 17.1 1.0
C1B A:HEM1450 3.1 15.8 1.0
CHD A:HEM1450 3.4 16.0 1.0
CB A:CYS422 3.4 15.2 1.0
CHC A:HEM1450 3.4 10.9 1.0
CHB A:HEM1450 3.5 14.1 1.0
CHA A:HEM1450 3.5 14.9 1.0
CA A:CYS422 4.0 16.5 1.0
C3C A:HEM1450 4.2 16.9 1.0
C3B A:HEM1450 4.3 15.5 1.0
C2C A:HEM1450 4.3 11.8 1.0
C3A A:HEM1450 4.3 15.6 1.0
C4 A:T9H1460 4.3 15.7 1.0
C2A A:HEM1450 4.3 13.1 1.0
C3D A:HEM1450 4.4 18.1 1.0
C2D A:HEM1450 4.4 19.2 1.0
C2B A:HEM1450 4.4 13.3 1.0
C1 A:T9H1460 4.4 14.9 1.0
C A:CYS422 4.8 15.7 1.0
N A:ILE423 4.9 14.4 1.0
N A:GLY424 4.9 15.5 1.0
C5 A:T9H1460 4.9 16.4 1.0

Iron binding site 2 out of 2 in 4coh

Go back to Iron Binding Sites List in 4coh
Iron binding site 2 out of 2 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor


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 Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1450

b:16.8
occ:1.00
 FE B:HEM1450 0.0 16.8 1.0
NC B:HEM1450 2.0 18.6 1.0
ND B:HEM1450 2.1 17.4 1.0
N1 B:T9H1460 2.1 15.8 0.5
NA B:HEM1450 2.1 16.9 1.0
NB B:HEM1450 2.1 16.6 1.0
N1 B:T9H1460 2.1 18.9 0.5
SG B:CYS422 2.3 14.8 1.0
C3 B:T9H1460 2.9 19.2 0.5
C3 B:T9H1460 2.9 16.3 0.5
C4C B:HEM1450 3.0 21.2 1.0
C1D B:HEM1450 3.0 19.0 1.0
C4D B:HEM1450 3.1 19.4 1.0
C1C B:HEM1450 3.1 18.0 1.0
C4B B:HEM1450 3.1 16.4 1.0
C1A B:HEM1450 3.1 15.8 1.0
C2 B:T9H1460 3.1 16.1 0.5
C4A B:HEM1450 3.1 15.1 1.0
C1B B:HEM1450 3.1 17.5 1.0
C2 B:T9H1460 3.2 18.7 0.5
CB B:CYS422 3.4 18.8 1.0
CHD B:HEM1450 3.4 18.3 1.0
CHA B:HEM1450 3.4 18.0 1.0
CHC B:HEM1450 3.5 17.5 1.0
CHB B:HEM1450 3.5 15.3 1.0
CA B:CYS422 4.0 18.5 1.0
C3C B:HEM1450 4.2 19.3 1.0
C4 B:T9H1460 4.2 15.1 0.5
C4 B:T9H1460 4.2 11.4 0.5
C2C B:HEM1450 4.3 17.8 1.0
C2D B:HEM1450 4.3 15.6 1.0
C3B B:HEM1450 4.3 17.1 1.0
C3D B:HEM1450 4.3 21.1 1.0
C2A B:HEM1450 4.3 16.4 1.0
C3A B:HEM1450 4.3 14.3 1.0
C2B B:HEM1450 4.3 16.5 1.0
C1 B:T9H1460 4.4 11.8 0.5
C1 B:T9H1460 4.5 15.4 0.5
N B:GLY424 4.8 17.8 1.0
C B:CYS422 4.8 17.9 1.0
N B:ILE423 4.9 17.3 1.0
C5 B:T9H1460 4.9 14.7 0.5
C5 B:T9H1460 4.9 18.2 0.5

Reference:

D.F.Vieira, J.Y.Choi, W.R.Roush, L.M.Podust. Expanding the Binding Envelope of CYP51 Inhibitors Targeting Trypanosoma Cruzi with 4-Aminopyridyl-Based Sulfonamide Derivatives Chembiochem V. 15 1111 2014.
ISSN: ISSN 1439-4227
PubMed: 24771705
DOI: 10.1002/CBIC.201402027
Page generated: Mon Aug 5 00:37:57 2024

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