Atomistry » Fluorine » PDB 5mt0-5nk2 » 5nba
Atomistry »
  Fluorine »
    PDB 5mt0-5nk2 »
      5nba »

Fluorine in PDB 5nba: Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide]

Enzymatic activity of Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide]

All present enzymatic activity of Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide]:
3.4.21.46;

Protein crystallography data

The structure of Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide], PDB code: 5nba was solved by A.Mac Sweeney, N.Ostermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.07 / 1.87
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.437, 49.727, 39.026, 90.00, 106.82, 90.00
R / Rfree (%) 17.3 / 26

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide] (pdb code 5nba). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide], PDB code: 5nba:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5nba

Go back to Fluorine Binding Sites List in 5nba
Fluorine binding site 1 out of 4 in the Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide]


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:15.3
occ:1.00
F1 A:8S5301 0.0 15.3 1.0
C4 A:8S5301 1.4 14.0 1.0
C5 A:8S5301 2.4 13.6 1.0
C3 A:8S5301 2.4 13.3 1.0
N1 A:8S5301 2.9 13.5 1.0
C2 A:8S5301 3.0 12.9 1.0
N A:CYS58 3.0 17.3 1.0
C A:HIS57 3.1 19.7 1.0
CA A:CYS58 3.2 17.9 1.0
O A:HIS57 3.3 16.9 1.0
CB A:SER215 3.4 17.5 1.0
SG A:CYS42 3.5 12.1 1.0
SG A:CYS58 3.5 12.2 1.0
CB A:HIS57 3.9 25.3 1.0
CB A:CYS58 3.9 14.4 1.0
C6 A:8S5301 4.0 13.9 1.0
CA A:HIS57 4.0 21.0 1.0
OG A:SER215 4.1 20.2 1.0
O A:SER215 4.3 18.9 1.0
CB A:SER195 4.4 13.8 1.0
C A:CYS58 4.4 21.2 1.0
CA A:SER215 4.5 15.9 1.0
C1 A:8S5301 4.5 14.2 1.0
N2 A:8S5301 4.6 15.1 1.0
N A:HIS57 4.6 17.8 1.0
O3 A:8S5301 4.8 12.8 1.0
OG A:SER195 4.8 17.2 1.0
O A:CYS58 4.8 25.0 1.0
C A:SER215 4.9 17.3 1.0

Fluorine binding site 2 out of 4 in 5nba

Go back to Fluorine Binding Sites List in 5nba
Fluorine binding site 2 out of 4 in the Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide]


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:18.5
occ:1.00
F2 A:8S5301 0.0 18.5 1.0
C21 A:8S5301 1.3 18.4 1.0
O4 A:8S5301 2.1 17.3 1.0
F4 A:8S5301 2.1 19.9 1.0
F3 A:8S5301 2.2 20.5 1.0
O A:HOH467 3.0 10.0 1.0
O A:TRP141 3.2 10.5 1.0
C20 A:8S5301 3.5 18.2 1.0
CG A:ARG151 3.5 17.5 1.0
O A:HOH519 3.6 11.4 1.0
CB A:ARG151 3.7 16.5 1.0
CD A:ARG151 4.0 20.3 1.0
CD2 A:HIS40 4.1 10.7 1.0
C19 A:8S5301 4.3 18.3 1.0
C22 A:8S5301 4.3 16.1 1.0
CA A:ARG151 4.3 14.9 1.0
C A:TRP141 4.4 10.7 1.0
O A:HOH435 4.4 17.8 1.0
C A:GLY142 4.5 11.9 1.0
CA A:GLY142 4.5 11.7 1.0
N A:ILE143 4.6 12.2 1.0
CG2 A:ILE143 4.8 13.8 1.0
CD A:PRO152 4.8 12.2 1.0
O A:GLY142 4.9 10.9 1.0
CG A:HIS40 4.9 10.5 1.0
O A:HIS40 4.9 11.8 1.0
N A:GLY142 4.9 11.8 1.0

Fluorine binding site 3 out of 4 in 5nba

Go back to Fluorine Binding Sites List in 5nba
Fluorine binding site 3 out of 4 in the Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide]


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:20.5
occ:1.00
F3 A:8S5301 0.0 20.5 1.0
C21 A:8S5301 1.3 18.4 1.0
F4 A:8S5301 2.1 19.9 1.0
F2 A:8S5301 2.2 18.5 1.0
O4 A:8S5301 2.2 17.3 1.0
C20 A:8S5301 2.8 18.2 1.0
C22 A:8S5301 3.1 16.1 1.0
CA A:GLY193 3.4 13.2 1.0
O A:LYS192 3.4 15.1 1.0
CA A:GLY142 3.6 11.7 1.0
N A:ILE143 3.7 12.2 1.0
O A:TRP141 3.8 10.5 1.0
C19 A:8S5301 3.9 18.3 1.0
C A:GLY142 3.9 11.9 1.0
C A:LYS192 3.9 14.2 1.0
N A:GLY193 4.0 13.9 1.0
CG2 A:ILE143 4.0 13.8 1.0
CD2 A:HIS40 4.3 10.7 1.0
C16 A:8S5301 4.3 15.7 1.0
C A:GLY193 4.4 13.2 1.0
N A:GLY142 4.5 11.8 1.0
C A:TRP141 4.5 10.7 1.0
CA A:ILE143 4.7 13.3 1.0
O A:GLY193 4.7 11.6 1.0
NE2 A:HIS40 4.8 9.5 1.0
O A:GLY142 4.8 10.9 1.0
CG A:LYS192 4.8 20.9 1.0
O A:HOH467 4.9 10.0 1.0
C18 A:8S5301 4.9 18.5 1.0
CG A:ARG151 4.9 17.5 1.0
CB A:ILE143 4.9 12.9 1.0

Fluorine binding site 4 out of 4 in 5nba

Go back to Fluorine Binding Sites List in 5nba
Fluorine binding site 4 out of 4 in the Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide]


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Complement Factor D in Complex with the Inhibitor (2S,4R)-4-Fluoro- Pyrrolidine-1,2-Dicarboxylic Acid 1-[(1-Carbamoyl-1H-Indol-3-Yl)- Amide] 2-[(3-Trifluoromethoxy-Phenyl)-Amide] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:19.9
occ:1.00
F4 A:8S5301 0.0 19.9 1.0
C21 A:8S5301 1.3 18.4 1.0
F3 A:8S5301 2.1 20.5 1.0
F2 A:8S5301 2.1 18.5 1.0
O4 A:8S5301 2.2 17.3 1.0
C20 A:8S5301 2.7 18.2 1.0
C19 A:8S5301 3.1 18.3 1.0
CG A:ARG151 3.3 17.5 1.0
CG2 A:ILE143 3.5 13.8 1.0
CD A:ARG151 3.7 20.3 1.0
C22 A:8S5301 3.7 16.1 1.0
C18 A:8S5301 4.2 18.5 1.0
CB A:ARG151 4.3 16.5 1.0
N A:ILE143 4.5 12.2 1.0
C16 A:8S5301 4.7 15.7 1.0
CB A:ILE143 4.8 12.9 1.0
O A:LYS192 4.9 15.1 1.0
CA A:ARG151 4.9 14.9 1.0
CA A:ILE143 4.9 13.3 1.0
O A:HOH435 4.9 17.8 1.0
C17 A:8S5301 5.0 17.6 1.0
O A:TRP141 5.0 10.5 1.0

Reference:

E.Lorthiois, K.Anderson, A.Vulpetti, O.Rogel, F.Cumin, N.Ostermann, S.Steinbacher, A.Mac Sweeney, O.Delgado, S.M.Liao, S.Randl, S.Rudisser, S.Dussauge, K.Fettis, L.Kieffer, A.De Erkenez, L.Yang, C.Hartwieg, U.A.Argikar, L.R.La Bonte, R.Newton, V.Kansara, S.Flohr, U.Hommel, B.Jaffee, J.Maibaum. Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem. V. 60 5717 2017.
ISSN: ISSN 1520-4804
PubMed: 28621538
DOI: 10.1021/ACS.JMEDCHEM.7B00425
Page generated: Tue Jul 15 05:28:12 2025

Last articles

Mg in 5S63
Mg in 5S64
Mg in 5S65
Mg in 5S62
Mg in 5S61
Mg in 5S60
Mg in 5S5Z
Mg in 5S5Y
Mg in 5S5X
Mg in 5S5W
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy