Atomistry » Fluorine » PDB 5qts-5ray » 5qtv
Atomistry »
  Fluorine »
    PDB 5qts-5ray »
      5qtv »

Fluorine in PDB 5qtv: Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate

Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate

All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate, PDB code: 5qtv was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.70 / 2.20
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.800, 78.800, 106.100, 90.00, 90.00, 120.00
R / Rfree (%) 17.4 / 20.2

Other elements in 5qtv:

The structure of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate (pdb code 5qtv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate, PDB code: 5qtv:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5qtv

Go back to Fluorine Binding Sites List in 5qtv
Fluorine binding site 1 out of 3 in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:16.4
occ:1.00
 F42 A:QLS301 0.0 16.4 1.0
C41 A:QLS301 1.3 18.3 1.0
F44 A:QLS301 2.1 17.2 1.0
F43 A:QLS301 2.1 18.0 1.0
C39 A:QLS301 2.4 16.1 1.0
H67 A:QLS301 2.9 14.1 0.0
N40 A:QLS301 2.9 16.0 1.0
C38 A:QLS301 2.9 14.0 1.0
H68 A:QLS301 3.0 14.1 0.0
H69 A:QLS301 3.2 16.1 0.0
H71 A:QLS301 3.3 16.1 0.0
CD1 A:LEU41 3.3 20.2 1.0
H62 A:QLS301 3.4 15.2 0.0
NH2 A:ARG39 3.6 54.9 1.0
C32 A:QLS301 3.6 16.5 1.0
C31 A:QLS301 3.8 15.1 1.0
O A:HOH595 4.0 38.3 1.0
O A:HOH581 4.2 34.6 1.0
O A:HOH439 4.3 25.5 1.0
CZ A:ARG39 4.5 66.4 1.0
C20 A:QLS301 4.5 13.8 1.0
O A:LEU41 4.5 19.4 1.0
CG A:LEU41 4.7 19.4 1.0
C27 A:QLS301 4.7 16.4 1.0
CA A:LEU41 4.7 14.6 1.0
H56 A:QLS301 4.8 13.8 0.0
NE A:ARG39 4.8 57.9 1.0
H54 A:QLS301 5.0 14.5 0.0
C30 A:QLS301 5.0 16.9 1.0

Fluorine binding site 2 out of 3 in 5qtv

Go back to Fluorine Binding Sites List in 5qtv
Fluorine binding site 2 out of 3 in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:18.0
occ:1.00
 F43 A:QLS301 0.0 18.0 1.0
C41 A:QLS301 1.3 18.3 1.0
F42 A:QLS301 2.1 16.4 1.0
F44 A:QLS301 2.1 17.2 1.0
C39 A:QLS301 2.4 16.1 1.0
H69 A:QLS301 2.6 16.1 0.0
N40 A:QLS301 2.8 16.0 1.0
C32 A:QLS301 2.9 16.5 1.0
NH2 A:ARG39 3.0 54.9 1.0
C31 A:QLS301 3.2 15.1 1.0
H62 A:QLS301 3.4 15.2 0.0
C27 A:QLS301 3.4 16.4 1.0
C38 A:QLS301 3.7 14.0 1.0
H71 A:QLS301 3.7 16.1 0.0
CZ A:ARG39 3.9 66.4 1.0
H68 A:QLS301 3.9 14.1 0.0
C30 A:QLS301 4.0 16.9 1.0
C25 A:QLS301 4.1 14.8 1.0
H67 A:QLS301 4.1 14.1 0.0
C28 A:QLS301 4.2 17.7 1.0
NH1 A:ARG39 4.3 39.9 1.0
C29 A:QLS301 4.4 16.4 1.0
C2 A:EDO316 4.5 53.9 1.0
C24 A:QLS301 4.6 14.2 1.0
H54 A:QLS301 4.6 14.5 0.0
H59 A:QLS301 4.7 14.2 0.0
NE A:ARG39 4.7 57.9 1.0
O2 A:EDO316 4.7 53.1 1.0
N26 A:QLS301 4.8 14.4 1.0
C20 A:QLS301 4.9 13.8 1.0
H60 A:QLS301 4.9 17.8 0.0
N33 A:QLS301 5.0 17.6 1.0

Fluorine binding site 3 out of 3 in 5qtv

Go back to Fluorine Binding Sites List in 5qtv
Fluorine binding site 3 out of 3 in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:17.2
occ:1.00
 F44 A:QLS301 0.0 17.2 1.0
C41 A:QLS301 1.3 18.3 1.0
F42 A:QLS301 2.1 16.4 1.0
F43 A:QLS301 2.1 18.0 1.0
C39 A:QLS301 2.4 16.1 1.0
H68 A:QLS301 2.5 14.1 0.0
H69 A:QLS301 2.6 16.1 0.0
C38 A:QLS301 2.9 14.0 1.0
O A:HOH581 3.1 34.6 1.0
H67 A:QLS301 3.5 14.1 0.0
C2 A:EDO316 3.5 53.9 1.0
N40 A:QLS301 3.6 16.0 1.0
H54 A:QLS301 3.8 14.5 0.0
C20 A:QLS301 4.2 13.8 1.0
NH2 A:ARG39 4.2 54.9 1.0
H71 A:QLS301 4.3 16.1 0.0
C32 A:QLS301 4.4 16.5 1.0
C19 A:QLS301 4.4 14.4 1.0
O2 A:EDO316 4.4 53.1 1.0
H55 A:QLS301 4.5 14.5 0.0
O A:HOH439 4.5 25.5 1.0
C1 A:EDO316 4.7 55.5 1.0
H56 A:QLS301 4.8 13.8 0.0
O A:HOH595 4.8 38.3 1.0
H57 A:QLS301 4.9 13.8 0.0
C27 A:QLS301 4.9 16.4 1.0
H62 A:QLS301 5.0 15.2 0.0
C31 A:QLS301 5.0 15.1 1.0

Reference:

T.Fang, J.R.Corte, P.J.Gilligan, Y.Jeon, H.Osuna, K.A.Rossi, J.E.Myers Jr., S.Sheriff, Z.Lou, J.J.Zheng, T.W.Harper, J.M.Bozarth, Y.Wu, J.M.Luettgen, D.A.Seiffert, R.R.Wexler, P.Y.S.Lam. Orally Bioavailable Amine-Linked Macrocyclic Inhibitors of Factor Xia. Bioorg.Med.Chem.Lett. 26949 2020.
ISSN: ESSN 1464-3405
PubMed: 31932224
DOI: 10.1016/J.BMCL.2020.126949
Page generated: Tue Jul 15 06:35:07 2025

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