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Chlorine in PDB 6w50: Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate

Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate

All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate, PDB code: 6w50 was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.54 / 1.95
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.860, 78.860, 106.620, 90.00, 90.00, 120.00
R / Rfree (%) 15.4 / 17.2

Other elements in 6w50:

The structure of Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate (pdb code 6w50). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate, PDB code: 6w50:

Chlorine binding site 1 out of 1 in 6w50

Go back to Chlorine Binding Sites List in 6w50
Chlorine binding site 1 out of 1 in the Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:27.4
occ:0.75
 CL1 A:SWP301 0.0 27.4 0.8
C34 A:SWP301 1.7 29.3 0.8
C35 A:SWP301 2.7 30.3 0.8
C33 A:SWP301 2.7 28.0 0.8
H65 A:SWP301 2.9 27.4 0.8
F37 A:SWP301 2.9 34.3 0.8
O A:VAL227 3.2 19.0 1.0
O A:TRP215 3.4 19.6 1.0
N A:VAL227 3.4 17.6 1.0
CA A:GLY226 3.6 18.7 1.0
CZ A:TYR228 3.6 23.6 1.0
CE1 A:TYR228 3.7 18.0 1.0
CG2 A:THR213 3.7 17.6 1.0
C A:GLY226 3.8 20.9 1.0
N A:SER214 3.8 17.3 1.0
C A:VAL227 3.9 19.2 1.0
CE2 A:TYR228 3.9 17.5 1.0
N A:TRP215 3.9 16.9 1.0
OH A:TYR228 4.0 20.4 1.0
C32 A:SWP301 4.0 31.9 0.8
C30 A:SWP301 4.0 34.0 0.8
C A:TRP215 4.1 20.8 1.0
CD1 A:TYR228 4.1 17.8 1.0
CB A:ALA190 4.2 20.6 1.0
CD2 A:TYR228 4.3 17.1 1.0
CA A:THR213 4.3 16.2 1.0
CA A:VAL227 4.3 16.0 1.0
CG A:TYR228 4.4 17.1 1.0
OD1 A:ASP189 4.4 27.3 1.0
C31 A:SWP301 4.5 37.2 0.8
CA A:TRP215 4.5 18.2 1.0
C A:THR213 4.5 20.2 1.0
C A:SER214 4.5 19.8 1.0
CB A:THR213 4.6 19.6 1.0
CA A:SER214 4.7 17.9 1.0
O A:GLY226 4.7 20.1 1.0
N A:TYR228 4.8 16.5 1.0
H64 A:SWP301 4.9 31.1 0.8
O A:HOH405 4.9 25.4 1.0

Reference:

W.Yang, Y.Wang, A.Lai, C.G.Clark, J.R.Corte, T.Fang, P.J.Gilligan, Y.Jeon, K.B.Pabbisetty, R.A.Rampulla, A.Mathur, M.Kaspady, P.R.Neithnadka, A.Arumugam, S.Raju, K.A.Rossi, J.E.Myers, S.Sheriff, Z.Lou, J.J.Zheng, S.A.Chacko, J.M.Bozarth, Y.Wu, E.J.Crain, P.C.Wong, D.A.Seiffert, J.M.Luettgen, P.Y.S.Lam, R.R.Wexler, W.R.Ewing. Discovery of A High Affinity, Orally Bioavailable Macrocyclic Fxia Inhibitor with Antithrombotic Activity in Preclinical Species. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32456431
DOI: 10.1021/ACS.JMEDCHEM.0C00464
Page generated: Mon Jul 29 16:37:35 2024

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