Atomistry » Chlorine » PDB 5qjm-5qte » 5qqo
Atomistry »
  Chlorine »
    PDB 5qjm-5qte »
      5qqo »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy