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Fluorine in PDB 4bjk: CYP51 of Trypanosoma Brucei Bound to (S)-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 CYP51 of Trypanosoma Brucei Bound to (S)-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 CYP51 of Trypanosoma Brucei Bound to (S)-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 CYP51 of Trypanosoma Brucei Bound to (S)-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: 4bjk was solved by L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 87.88 / 2.67
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 199.291, 114.671, 136.221, 90.00, 132.47, 90.00
R / Rfree (%) 19.442 / 27.352

Other elements in 4bjk:

The structure of CYP51 of Trypanosoma Brucei Bound to (S)-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:

Iron (Fe) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the CYP51 of Trypanosoma Brucei Bound to (S)-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 4bjk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the CYP51 of Trypanosoma Brucei Bound to (S)-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: 4bjk:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4bjk

Go back to Fluorine Binding Sites List in 4bjk
Fluorine binding site 1 out of 2 in the CYP51 of Trypanosoma Brucei Bound to (S)-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 Fluorine with other atoms in the F binding site number 1 of CYP51 of Trypanosoma Brucei Bound to (S)-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:F1460

b:93.1
occ:1.00
 F1 A:18I1460 0.0 93.1 1.0
C17 A:18I1460 1.3 93.8 1.0
C16 A:18I1460 2.4 88.0 1.0
C18 A:18I1460 2.4 91.1 1.0
O A:LEU208 3.6 69.2 1.0
C15 A:18I1460 3.6 90.6 1.0
C13 A:18I1460 3.7 82.2 1.0
O A:GLU205 3.8 52.6 1.0
O A:SER206 3.8 63.6 1.0
C14 A:18I1460 4.1 86.9 1.0
CA A:SER206 4.2 58.1 1.0
C A:SER206 4.2 57.0 1.0
C A:LEU208 4.7 62.2 1.0
N A:LEU208 4.7 58.6 1.0
C A:GLU205 4.7 49.5 1.0
C12 A:18I1460 4.9 75.0 1.0
N A:SER206 5.0 52.8 1.0

Fluorine binding site 2 out of 2 in 4bjk

Go back to Fluorine Binding Sites List in 4bjk
Fluorine binding site 2 out of 2 in the CYP51 of Trypanosoma Brucei Bound to (S)-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 Fluorine with other atoms in the F binding site number 2 of CYP51 of Trypanosoma Brucei Bound to (S)-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:F1460

b:76.4
occ:1.00
 F2 A:18I1460 0.0 76.4 1.0
C20 A:18I1460 1.3 72.8 1.0
C19 A:18I1460 2.4 68.6 1.0
C9 A:18I1460 2.5 73.0 1.0
N3 A:18I1460 2.7 72.2 1.0
C8 A:18I1460 2.9 73.3 1.0
CZ A:PHE290 3.1 71.6 1.0
CG2 A:VAL461 3.6 51.2 1.0
CE2 A:PHE290 3.7 65.4 1.0
C12 A:18I1460 3.7 75.0 1.0
C10 A:18I1460 3.7 67.5 1.0
CE1 A:PHE290 3.9 71.3 1.0
O2 A:18I1460 3.9 83.4 1.0
C7 A:18I1460 4.0 74.5 1.0
ND1 A:HIS294 4.1 53.2 1.0
O1 A:18I1460 4.1 70.8 1.0
C11 A:18I1460 4.1 68.1 1.0
OE2 A:GLU205 4.4 71.2 1.0
CE1 A:HIS294 4.5 45.9 1.0
C6 A:18I1460 4.5 73.6 1.0
CB A:VAL461 4.6 48.9 1.0
CD2 A:PHE290 4.7 58.6 1.0
C21 A:18I1460 4.7 81.8 1.0
CD1 A:LEU208 4.8 65.7 1.0
CD1 A:PHE290 4.9 62.0 1.0
C13 A:18I1460 4.9 82.2 1.0

Reference:

J.Y.Choi, C.M.Calvet, S.S.Gunatilleke, C.Ruiz, M.D.Cameron, J.H.Mckerrow, L.M.Podust, W.R.Roush. Rational Development of 4-Aminopyridyl-Based Inhibitors Targeting Trypanosoma Cruzi CYP51 As Anti-Chagas Agents. J.Med.Chem. V. 56 7651 2013.
ISSN: ISSN 0022-2623
PubMed: 24079662
DOI: 10.1021/JM401067S
Page generated: Thu Aug 1 00:15:43 2024

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