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Chlorine in PDB 5qqo: Factor Xia in Complex with the Inhibitor Methyl [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate

Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate

All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor Methyl [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate, PDB code: 5qqo was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 68.30 / 2.00
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.860, 78.860, 106.010, 90.00, 90.00, 120.00
R / Rfree (%) 16.2 / 18.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Methyl [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate (pdb code 5qqo). 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 [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate, PDB code: 5qqo:

Chlorine binding site 1 out of 1 in 5qqo

Go back to Chlorine Binding Sites List in 5qqo
Chlorine binding site 1 out of 1 in the Factor Xia in Complex with the Inhibitor Methyl [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-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 [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:13.6
occ:1.00
 CL1 A:NRJ301 0.0 13.6 1.0
C36 A:NRJ301 1.8 12.7 1.0
C35 A:NRJ301 2.7 11.8 1.0
C37 A:NRJ301 2.7 11.1 1.0
H67 A:NRJ301 2.8 10.8 1.0
H66 A:NRJ301 2.8 10.8 1.0
O A:VAL227 3.4 11.5 1.0
O A:TRP215 3.5 11.4 1.0
N A:VAL227 3.5 12.0 1.0
CA A:GLY226 3.6 11.8 1.0
CG2 A:THR213 3.7 9.9 1.0
CZ A:TYR228 3.7 15.5 1.0
C A:GLY226 3.8 15.3 1.0
CE1 A:TYR228 3.9 12.2 1.0
N A:SER214 3.9 9.8 1.0
C34 A:NRJ301 4.0 12.9 1.0
C32 A:NRJ301 4.0 15.2 1.0
OH A:TYR228 4.0 14.1 1.0
N A:TRP215 4.0 10.9 1.0
CB A:ALA190 4.1 12.5 1.0
CE2 A:TYR228 4.1 10.8 1.0
C A:VAL227 4.1 12.2 1.0
C A:TRP215 4.2 13.8 1.0
CD1 A:TYR228 4.3 11.9 1.0
CA A:THR213 4.4 10.8 1.0
OD1 A:ASP189 4.4 22.0 1.0
CD2 A:TYR228 4.5 10.8 1.0
CA A:VAL227 4.5 10.0 1.0
C33 A:NRJ301 4.5 14.1 1.0
C A:THR213 4.5 14.2 1.0
CB A:THR213 4.6 14.4 1.0
C A:SER214 4.6 13.3 1.0
CA A:TRP215 4.6 11.6 1.0
CG A:TYR228 4.6 10.9 1.0
CA A:SER214 4.8 9.9 1.0
O A:GLY226 4.8 14.2 1.0
H65 A:NRJ301 4.8 13.0 1.0
O A:HOH401 4.9 24.2 1.0
N A:GLY226 5.0 12.6 1.0
N A:TYR228 5.0 9.6 1.0

Reference:

C.G.Clark, K.A.Rossi, J.R.Corte, T.Fang, J.M.Smallheer, I.De Lucca, D.S.Nirschl, M.J.Orwat, D.J.P.Pinto, Z.Hu, Y.Wang, W.Yang, Y.Jeon, W.R.Ewing, J.E.Myers Jr., S.Sheriff, Z.Lou, J.M.Bozarth, Y.Wu, A.Rendina, T.Harper, J.Zheng, B.Xin, Q.Xiang, J.M.Luettgen, D.A.Seiffert, R.R.Wexler, P.Y.S.Lam. Structure Based Design of Macrocyclic Factor Xia Inhibitors: Discovery of Cyclic P1 Linker Moieties with Improved Oral Bioavailability. Bioorg.Med.Chem.Lett. V. 29 26604 2019.
ISSN: ESSN 1464-3405
PubMed: 31445854
DOI: 10.1016/J.BMCL.2019.08.008
Page generated: Fri Jul 26 15:51:42 2024

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