Atomistry » Iron » PDB 4b31-4bmp » 4bmm
Atomistry »
  Iron »
    PDB 4b31-4bmp »
      4bmm »

Iron in PDB 4bmm: 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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide

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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide

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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide:
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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide, PDB code: 4bmm was solved by J.Y.Choi, C.M.Calvet, S.S.Gunatilleke, W.R.Roush, J.H.Mckerrow, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 114.63 / 2.84
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 272.469, 66.452, 122.219, 90.00, 110.65, 90.00
R / Rfree (%) 18.908 / 29.005

Other elements in 4bmm:

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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide also contains other interesting chemical elements:

Fluorine (F) 12 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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide (pdb code 4bmm). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where 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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide, PDB code: 4bmm:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4bmm

Go back to Iron Binding Sites List in 4bmm
Iron binding site 1 out of 4 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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide


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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1450

b:52.3
occ:1.00
 FE A:HEM1450 0.0 52.3 1.0
ND A:HEM1450 1.9 53.6 1.0
NA A:HEM1450 2.0 51.0 1.0
SG A:CYS422 2.0 53.7 1.0
NB A:HEM1450 2.1 49.2 1.0
NC A:HEM1450 2.1 51.4 1.0
N1 A:TU11460 2.1 51.7 1.0
C3 A:TU11460 2.9 52.5 1.0
C1D A:HEM1450 2.9 52.5 1.0
C4D A:HEM1450 2.9 53.6 1.0
C1A A:HEM1450 3.0 52.2 1.0
C4B A:HEM1450 3.0 50.1 1.0
C4A A:HEM1450 3.0 49.8 1.0
C1B A:HEM1450 3.0 48.1 1.0
C1C A:HEM1450 3.1 50.9 1.0
C4C A:HEM1450 3.1 51.9 1.0
C2 A:TU11460 3.2 51.9 1.0
CHA A:HEM1450 3.3 52.8 1.0
CHC A:HEM1450 3.4 50.5 1.0
CB A:CYS422 3.4 53.1 1.0
CHD A:HEM1450 3.4 51.4 1.0
CHB A:HEM1450 3.4 48.5 1.0
C2A A:HEM1450 4.2 51.8 1.0
C3A A:HEM1450 4.2 50.7 1.0
C2D A:HEM1450 4.2 54.0 1.0
C4 A:TU11460 4.2 53.5 1.0
C3D A:HEM1450 4.2 53.7 1.0
C3B A:HEM1450 4.2 49.7 1.0
C2B A:HEM1450 4.3 48.2 1.0
C2C A:HEM1450 4.3 51.0 1.0
C3C A:HEM1450 4.3 51.4 1.0
CA A:CYS422 4.3 53.0 1.0
C1 A:TU11460 4.5 52.0 1.0
C5 A:TU11460 4.9 52.8 1.0
C A:CYS422 5.0 52.0 1.0

Iron binding site 2 out of 4 in 4bmm

Go back to Iron Binding Sites List in 4bmm
Iron binding site 2 out of 4 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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide


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 Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1450

b:58.0
occ:1.00
 FE B:HEM1450 0.0 58.0 1.0
ND B:HEM1450 1.9 59.5 1.0
NA B:HEM1450 2.0 57.3 1.0
NC B:HEM1450 2.1 59.1 1.0
NB B:HEM1450 2.1 57.3 1.0
N1 B:TU11460 2.2 60.6 1.0
SG B:CYS422 2.2 60.7 1.0
C4D B:HEM1450 2.9 60.1 1.0
C1D B:HEM1450 2.9 59.8 1.0
C1A B:HEM1450 2.9 58.1 1.0
C2 B:TU11460 3.0 60.4 1.0
C4B B:HEM1450 3.0 58.3 1.0
C4A B:HEM1450 3.0 56.5 1.0
C1C B:HEM1450 3.1 59.7 1.0
C1B B:HEM1450 3.1 57.0 1.0
C4C B:HEM1450 3.1 60.0 1.0
C3 B:TU11460 3.2 61.4 1.0
CHA B:HEM1450 3.3 58.5 1.0
CHC B:HEM1450 3.4 58.4 1.0
CHD B:HEM1450 3.4 59.0 1.0
CHB B:HEM1450 3.5 56.3 1.0
CB B:CYS422 3.6 61.3 1.0
C3D B:HEM1450 4.2 60.5 1.0
C2D B:HEM1450 4.2 59.6 1.0
C2A B:HEM1450 4.2 58.1 1.0
C3A B:HEM1450 4.2 57.6 1.0
CA B:CYS422 4.3 61.1 1.0
C3B B:HEM1450 4.3 58.0 1.0
C2C B:HEM1450 4.3 59.5 1.0
C3C B:HEM1450 4.3 59.1 1.0
C2B B:HEM1450 4.3 57.9 1.0
C1 B:TU11460 4.3 61.6 1.0
C4 B:TU11460 4.4 63.2 1.0
CB B:ALA291 4.8 59.9 1.0
N B:ILE423 4.9 63.3 1.0
N B:GLY424 4.9 59.1 1.0
C5 B:TU11460 4.9 61.9 1.0

Iron binding site 3 out of 4 in 4bmm

Go back to Iron Binding Sites List in 4bmm
Iron binding site 3 out of 4 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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe1450

b:60.9
occ:1.00
 FE C:HEM1450 0.0 60.9 1.0
ND C:HEM1450 1.9 61.1 1.0
NA C:HEM1450 2.0 60.6 1.0
SG C:CYS422 2.1 61.4 1.0
NC C:HEM1450 2.1 63.8 1.0
NB C:HEM1450 2.1 61.3 1.0
N1 C:TU11460 2.1 61.4 1.0
C1D C:HEM1450 2.9 62.6 1.0
C4D C:HEM1450 2.9 61.4 1.0
C2 C:TU11460 3.0 62.7 1.0
C4A C:HEM1450 3.0 61.4 1.0
C1A C:HEM1450 3.0 61.1 1.0
C1B C:HEM1450 3.0 61.9 1.0
C4C C:HEM1450 3.0 64.4 1.0
C4B C:HEM1450 3.1 61.4 1.0
C3 C:TU11460 3.1 64.0 1.0
C1C C:HEM1450 3.1 65.4 1.0
CHD C:HEM1450 3.4 63.7 1.0
CHB C:HEM1450 3.4 63.0 1.0
CHA C:HEM1450 3.4 62.0 1.0
CB C:CYS422 3.4 63.6 1.0
CHC C:HEM1450 3.5 62.6 1.0
C2D C:HEM1450 4.2 65.3 1.0
C2A C:HEM1450 4.2 61.6 1.0
C3A C:HEM1450 4.2 62.2 1.0
C3D C:HEM1450 4.2 64.6 1.0
CA C:CYS422 4.3 64.1 1.0
C3C C:HEM1450 4.3 66.5 1.0
C2B C:HEM1450 4.3 62.4 1.0
C2C C:HEM1450 4.3 68.3 1.0
C1 C:TU11460 4.3 64.6 1.0
C3B C:HEM1450 4.3 61.5 1.0
C4 C:TU11460 4.4 64.1 1.0
N C:GLY424 4.8 67.2 1.0
C5 C:TU11460 4.9 61.9 1.0
C C:CYS422 4.9 64.8 1.0

Iron binding site 4 out of 4 in 4bmm

Go back to Iron Binding Sites List in 4bmm
Iron binding site 4 out of 4 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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 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)- 2',3,5'-Trifluoro-(1,1'-Biphenyl)-4-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe1450

b:53.2
occ:1.00
 FE D:HEM1450 0.0 53.2 1.0
ND D:HEM1450 1.9 52.0 1.0
NA D:HEM1450 2.0 51.8 1.0
NB D:HEM1450 2.1 52.7 1.0
NC D:HEM1450 2.1 53.0 1.0
N1 D:TU11460 2.1 52.7 1.0
SG D:CYS422 2.3 51.5 1.0
C1D D:HEM1450 2.9 52.0 1.0
C4D D:HEM1450 2.9 51.9 1.0
C1A D:HEM1450 3.0 52.8 1.0
C4A D:HEM1450 3.0 50.9 1.0
C3 D:TU11460 3.0 52.6 1.0
C2 D:TU11460 3.0 52.8 1.0
C4B D:HEM1450 3.0 52.3 1.0
C1B D:HEM1450 3.0 52.3 1.0
C4C D:HEM1450 3.1 53.6 1.0
C1C D:HEM1450 3.1 54.0 1.0
CB D:CYS422 3.2 51.3 1.0
CHA D:HEM1450 3.4 53.4 1.0
CHD D:HEM1450 3.4 53.0 1.0
CHB D:HEM1450 3.4 51.0 1.0
CHC D:HEM1450 3.4 52.3 1.0
CA D:CYS422 4.0 51.6 1.0
C2D D:HEM1450 4.2 52.3 1.0
C3D D:HEM1450 4.2 52.1 1.0
C3A D:HEM1450 4.2 51.1 1.0
C2A D:HEM1450 4.2 51.9 1.0
C2B D:HEM1450 4.3 53.2 1.0
C2C D:HEM1450 4.3 55.2 1.0
C3B D:HEM1450 4.3 52.1 1.0
C3C D:HEM1450 4.3 55.9 1.0
C4 D:TU11460 4.3 53.1 1.0
C1 D:TU11460 4.3 54.0 1.0
C D:CYS422 4.8 51.7 1.0
C5 D:TU11460 4.9 53.7 1.0
N D:ILE423 4.9 50.8 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 00:07:44 2024

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy