Atomistry » Fluorine » PDB 5p93-5pzk » 5pax
Atomistry »
  Fluorine »
    PDB 5p93-5pzk »
      5pax »

Fluorine in PDB 5pax: Crystal Structure of Factor Viia in Complex with 1-(2,6- Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1H-Pyrrolo[3,2-C]Pyridin-2-Yl) Pyrazol-1-Yl]Phenyl]Methyl]Urea

Enzymatic activity of Crystal Structure of Factor Viia in Complex with 1-(2,6- Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1H-Pyrrolo[3,2-C]Pyridin-2-Yl) Pyrazol-1-Yl]Phenyl]Methyl]Urea

All present enzymatic activity of Crystal Structure of Factor Viia in Complex with 1-(2,6- Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1H-Pyrrolo[3,2-C]Pyridin-2-Yl) Pyrazol-1-Yl]Phenyl]Methyl]Urea:
3.4.21.21;

Protein crystallography data

The structure of Crystal Structure of Factor Viia in Complex with 1-(2,6- Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1H-Pyrrolo[3,2-C]Pyridin-2-Yl) Pyrazol-1-Yl]Phenyl]Methyl]Urea, PDB code: 5pax was solved by M.Stihle, A.Mayweg, S.Roever, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.36 / 1.36
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.240, 95.240, 116.700, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 19.2

Other elements in 5pax:

The structure of Crystal Structure of Factor Viia in Complex with 1-(2,6- Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1H-Pyrrolo[3,2-C]Pyridin-2-Yl) Pyrazol-1-Yl]Phenyl]Methyl]Urea also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Factor Viia in Complex with 1-(2,6- Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1H-Pyrrolo[3,2-C]Pyridin-2-Yl) Pyrazol-1-Yl]Phenyl]Methyl]Urea (pdb code 5pax). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Factor Viia in Complex with 1-(2,6- Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1H-Pyrrolo[3,2-C]Pyridin-2-Yl) Pyrazol-1-Yl]Phenyl]Methyl]Urea, PDB code: 5pax:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5pax

Go back to Fluorine Binding Sites List in 5pax
Fluorine binding site 1 out of 2 in the Crystal Structure of Factor Viia in Complex with 1-(2,6- Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1H-Pyrrolo[3,2-C]Pyridin-2-Yl) Pyrazol-1-Yl]Phenyl]Methyl]Urea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Factor Viia in Complex with 1-(2,6- Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1H-Pyrrolo[3,2-C]Pyridin-2-Yl) Pyrazol-1-Yl]Phenyl]Methyl]Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F505

b:39.5
occ:1.00
F26 C:7ZP505 0.0 39.5 1.0
C16 C:7ZP505 1.4 36.9 1.0
C33 C:7ZP505 2.4 38.0 1.0
C9 C:7ZP505 2.4 36.3 1.0
N13 C:7ZP505 2.8 32.4 1.0
O19 C:7ZP505 3.0 32.4 1.0
C10 C:7ZP505 3.1 32.8 1.0
CH2 C:TRP424 3.3 28.3 1.0
CZ3 C:TRP424 3.5 28.3 1.0
C31 C:7ZP505 3.6 38.2 1.0
C17 C:7ZP505 3.6 37.2 1.0
C32 C:7ZP505 4.1 38.1 1.0
N15 C:7ZP505 4.2 29.6 1.0
O C:HOH672 4.2 49.1 1.0
CZ2 C:TRP424 4.5 28.0 1.0
F27 C:7ZP505 4.8 37.5 1.0
CA C:GLY297 4.8 26.5 1.0
CE3 C:TRP424 4.8 28.8 1.0
OD2 C:ASP256 5.0 20.8 1.0

Fluorine binding site 2 out of 2 in 5pax

Go back to Fluorine Binding Sites List in 5pax
Fluorine binding site 2 out of 2 in the Crystal Structure of Factor Viia in Complex with 1-(2,6- Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1H-Pyrrolo[3,2-C]Pyridin-2-Yl) Pyrazol-1-Yl]Phenyl]Methyl]Urea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Factor Viia in Complex with 1-(2,6- Difluorophenyl)-3-[[3-[5-Hydroxy-4-(1H-Pyrrolo[3,2-C]Pyridin-2-Yl) Pyrazol-1-Yl]Phenyl]Methyl]Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F505

b:37.5
occ:1.00
F27 C:7ZP505 0.0 37.5 1.0
C17 C:7ZP505 1.3 37.2 1.0
C32 C:7ZP505 2.4 38.1 1.0
C9 C:7ZP505 2.4 36.3 1.0
N13 C:7ZP505 2.8 32.4 1.0
OD2 C:ASP256 3.0 20.8 1.0
CB C:ASP256 3.3 18.9 1.0
CG C:ASP256 3.3 18.8 1.0
N C:GLY297 3.4 24.9 1.0
CA C:GLY297 3.6 26.5 1.0
C31 C:7ZP505 3.6 38.2 1.0
C16 C:7ZP505 3.6 36.9 1.0
C10 C:7ZP505 3.7 32.8 1.0
C C:PRO296 3.8 23.5 1.0
CB C:PRO296 3.8 22.0 1.0
CE C:LYS257 3.9 34.5 1.0
NZ C:LYS257 4.0 34.4 1.0
C33 C:7ZP505 4.1 38.0 1.0
CA C:PRO296 4.2 21.8 1.0
OD1 C:ASP256 4.2 18.3 1.0
O19 C:7ZP505 4.2 32.4 1.0
O C:PRO296 4.3 24.2 1.0
CA C:ASP256 4.5 19.3 1.0
N15 C:7ZP505 4.6 29.6 1.0
CD C:LYS257 4.6 32.6 1.0
O C:ASP256 4.7 22.9 1.0
F26 C:7ZP505 4.8 39.5 1.0
C C:ASP256 4.8 21.4 1.0
O C:HOH757 4.8 60.3 1.0

Reference:

A.Mayweg, S.Roever, M.G.Rudolph. Crystal Structure of A Factor Viia Complex To Be Published.
Page generated: Thu Aug 1 12:46:05 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy