Atomistry » Fluorine » PDB 2a4z-2baq » 2aei
Atomistry »
  Fluorine »
    PDB 2a4z-2baq »
      2aei »

Fluorine in PDB 2aei: Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid

Enzymatic activity of Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid

All present enzymatic activity of Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid:
3.4.21.21;

Protein crystallography data

The structure of Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid, PDB code: 2aei was solved by M.Adler, M.Whitlow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.52
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.215, 80.496, 125.936, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 29.7

Other elements in 2aei:

The structure of Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid also contains other interesting chemical elements:

Arsenic (As) 1 atom
Calcium (Ca) 8 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid (pdb code 2aei). 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 A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid, PDB code: 2aei:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2aei

Go back to Fluorine Binding Sites List in 2aei
Fluorine binding site 1 out of 2 in the Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid


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 A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F500

b:48.6
occ:1.00
 F7 H:03R500 0.0 48.6 1.0
C3 H:03R500 1.3 36.6 1.0
C1 H:03R500 2.3 32.4 1.0
C6 H:03R500 2.3 37.3 1.0
O4 H:03R500 2.6 26.1 1.0
N11 H:03R500 2.7 33.6 1.0
C9 H:03R500 3.6 38.7 1.0
N2 H:03R500 3.6 36.2 1.0
C16 H:03R500 3.9 23.8 1.0
C8 H:03R500 4.0 23.5 1.0
C5 H:03R500 4.1 38.8 1.0
O26 H:03R500 4.4 18.6 1.0
C23 H:03R500 4.6 17.3 1.0
C13 H:03R500 4.6 17.7 1.0
F14 H:03R500 4.7 45.3 1.0
CD2 H:HIS57 4.8 10.2 1.0

Fluorine binding site 2 out of 2 in 2aei

Go back to Fluorine Binding Sites List in 2aei
Fluorine binding site 2 out of 2 in the Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid


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 A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F500

b:45.3
occ:1.00
 F14 H:03R500 0.0 45.3 1.0
C9 H:03R500 1.3 38.7 1.0
C5 H:03R500 2.3 38.8 1.0
C6 H:03R500 2.3 37.3 1.0
O10 H:03R500 2.5 42.0 1.0
N11 H:03R500 2.8 33.6 1.0
C23 H:03R500 2.8 17.3 1.0
CB H:TRP215 2.9 4.9 1.0
C35 H:03R500 3.0 36.6 1.0
C16 H:03R500 3.0 23.8 1.0
C22 H:03R500 3.4 23.7 1.0
CA H:TRP215 3.5 2.8 1.0
N2 H:03R500 3.6 36.2 1.0
C3 H:03R500 3.6 36.6 1.0
C32 H:03R500 3.6 34.3 1.0
C37 H:03R500 3.6 39.6 1.0
C15 H:03R500 3.7 39.0 1.0
O H:SER214 3.7 2.5 1.0
C29 H:03R500 3.9 30.3 1.0
C1 H:03R500 4.1 32.4 1.0
CG H:TRP215 4.1 2.4 1.0
C20 H:03R500 4.4 40.7 1.0
N H:GLY216 4.4 7.5 1.0
N H:TRP215 4.5 5.5 1.0
C H:SER214 4.5 3.4 1.0
C36 H:03R500 4.5 34.3 1.0
C39 H:03R500 4.5 39.7 1.0
C H:TRP215 4.5 6.5 1.0
CE1 H:HIS57 4.7 13.3 1.0
F7 H:03R500 4.7 48.6 1.0
C21 H:03R500 4.7 35.4 1.0
O H:GLY216 4.9 11.1 1.0
ND1 H:HIS57 4.9 14.0 1.0
C38 H:03R500 4.9 37.9 1.0
CD2 H:TRP215 5.0 6.4 1.0

Reference:

J.T.Kohrt, K.J.Filipski, W.L.Cody, C.Cai, D.A.Dudley, C.A.Van Huis, J.A.Willardsen, S.T.Rapundalo, K.Saiya-Cork, R.J.Leadley, L.Narasimhan, E.Zhang, M.Whitlow, M.Adler, K.Mclean, Y.L.Chou, C.Mcknight, D.O.Arnaiz, K.J.Shaw, D.R.Light, J.J.Edmunds. The Discovery of Fluoropyridine-Based Inhibitors of the Factor Viia/Tf Complex. Bioorg.Med.Chem.Lett. V. 15 4752 2005.
ISSN: ISSN 0960-894X
PubMed: 16125385
DOI: 10.1016/J.BMCL.2005.07.059
Page generated: Wed Jul 31 13:43:21 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