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Fluorine in PDB 5wb6: Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate

Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate

All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate, PDB code: 5wb6 was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.76 / 2.35
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.600, 78.600, 106.000, 90.00, 90.00, 120.00
R / Rfree (%) 19.9 / 23.6

Other elements in 5wb6:

The structure of Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-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 [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate (pdb code 5wb6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate, PDB code: 5wb6:

Fluorine binding site 1 out of 1 in 5wb6

Go back to Fluorine Binding Sites List in 5wb6
Fluorine binding site 1 out of 1 in the Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-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 [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:31.3
occ:1.00
 F47 A:9ZM301 0.0 31.3 1.0
C39 A:9ZM301 1.4 30.5 1.0
C40 A:9ZM301 2.4 28.2 1.0
C38 A:9ZM301 2.4 28.3 1.0
H70 A:9ZM301 2.5 26.6 0.0
H67 A:9ZM301 2.6 28.3 0.0
C42 A:9ZM301 2.9 26.5 1.0
H69 A:9ZM301 3.2 26.6 0.0
CB A:TYR58B 3.5 29.7 1.0
C41 A:9ZM301 3.6 25.9 1.0
N37 A:9ZM301 3.6 24.6 1.0
CD2 A:TYR58B 3.8 31.5 1.0
O46 A:9ZM301 4.0 32.1 1.0
CG A:TYR58B 4.0 31.0 1.0
C36 A:9ZM301 4.1 25.8 1.0
O A:HOH435 4.1 23.4 1.0
C43 A:9ZM301 4.3 27.6 1.0
O A:HIS57 4.3 24.6 1.0
O A:TYR58B 4.4 34.3 1.0
O2 A:EDO309 4.4 61.7 1.0
C2 A:EDO309 4.5 59.9 1.0
H68 A:9ZM301 4.5 26.0 0.0
CA A:TYR58B 4.6 28.2 1.0
C44 A:9ZM301 4.6 31.0 1.0
C A:TYR58B 4.9 35.0 1.0
N A:TYR58B 4.9 27.7 1.0
H72 A:9ZM301 4.9 27.8 0.0
H71 A:9ZM301 4.9 27.8 0.0
CE2 A:TYR58B 5.0 33.0 1.0

Reference:

C.Wang, J.R.Corte, K.A.Rossi, J.M.Bozarth, Y.Wu, S.Sheriff, J.E.Myers, J.M.Luettgen, D.A.Seiffert, R.R.Wexler, M.L.Quan. Macrocyclic Factor Xia Inhibitors. Bioorg. Med. Chem. Lett. V. 27 4056 2017.
ISSN: ESSN 1464-3405
PubMed: 28780160
DOI: 10.1016/J.BMCL.2017.07.048
Page generated: Thu Aug 1 16:28:03 2024

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