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Chlorine in PDB 5tkt: Factor Xia in Complex with the Inhibitor Methyl ((12E,15S)-15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2-Propenoyl)Amino)-9-Oxo-8, 17,19-Triazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,12,16(19)- Hexaen-5-Yl)Carbamate

Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl ((12E,15S)-15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2-Propenoyl)Amino)-9-Oxo-8, 17,19-Triazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,12,16(19)- Hexaen-5-Yl)Carbamate

All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl ((12E,15S)-15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2-Propenoyl)Amino)-9-Oxo-8, 17,19-Triazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,12,16(19)- Hexaen-5-Yl)Carbamate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor Methyl ((12E,15S)-15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2-Propenoyl)Amino)-9-Oxo-8, 17,19-Triazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,12,16(19)- Hexaen-5-Yl)Carbamate, PDB code: 5tkt was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.03 / 2.12
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.700, 78.700, 106.000, 90.00, 90.00, 120.00
R / Rfree (%) 16.7 / 18.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Methyl ((12E,15S)-15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2-Propenoyl)Amino)-9-Oxo-8, 17,19-Triazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,12,16(19)- Hexaen-5-Yl)Carbamate (pdb code 5tkt). 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 ((12E,15S)-15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2-Propenoyl)Amino)-9-Oxo-8, 17,19-Triazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,12,16(19)- Hexaen-5-Yl)Carbamate, PDB code: 5tkt:

Chlorine binding site 1 out of 1 in 5tkt

Go back to Chlorine Binding Sites List in 5tkt
Chlorine binding site 1 out of 1 in the Factor Xia in Complex with the Inhibitor Methyl ((12E,15S)-15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2-Propenoyl)Amino)-9-Oxo-8, 17,19-Triazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,12,16(19)- 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 ((12E,15S)-15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2-Propenoyl)Amino)-9-Oxo-8, 17,19-Triazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,12,16(19)- Hexaen-5-Yl)Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:16.3
occ:1.00
 CL1 A:7DS301 0.0 16.3 1.0
C4 A:7DS301 1.7 15.2 1.0
C5 A:7DS301 2.7 12.1 1.0
C3 A:7DS301 2.7 15.2 1.0
H44 A:7DS301 2.8 15.2 0.0
H45 A:7DS301 2.8 12.2 0.0
O A:TRP215 3.5 14.0 1.0
CA A:GLY226 3.5 15.2 1.0
N A:VAL227 3.6 13.8 1.0
O A:VAL227 3.6 14.6 1.0
CB A:ALA190 3.8 14.9 1.0
CG2 A:THR213 3.8 11.6 1.0
CZ A:TYR228 3.8 17.8 1.0
C A:GLY226 3.9 17.7 1.0
CE1 A:TYR228 4.0 15.1 1.0
OH A:TYR228 4.0 15.9 1.0
C2 A:7DS301 4.0 15.8 1.0
C6 A:7DS301 4.0 14.5 1.0
C A:TRP215 4.0 16.5 1.0
OD1 A:ASP189 4.0 20.9 1.0
N A:TRP215 4.1 13.6 1.0
N A:SER214 4.2 14.6 1.0
CE2 A:TYR228 4.3 12.8 1.0
C A:VAL227 4.3 15.4 1.0
CA A:TRP215 4.5 14.2 1.0
CD1 A:TYR228 4.5 14.3 1.0
C7 A:7DS301 4.5 14.4 1.0
CA A:VAL227 4.6 11.7 1.0
CA A:THR213 4.7 14.2 1.0
C A:SER214 4.7 16.5 1.0
O A:HOH404 4.7 21.9 1.0
CB A:THR213 4.7 18.6 1.0
CD2 A:TYR228 4.8 12.6 1.0
N A:GLY216 4.8 14.0 1.0
H43 A:7DS301 4.8 15.9 0.0
C A:THR213 4.8 18.1 1.0
O A:GLY226 4.9 16.0 1.0
CA A:ALA190 4.9 14.6 1.0
N A:GLY226 4.9 15.8 1.0
CG A:TYR228 4.9 13.3 1.0
N A:ALA190 4.9 14.3 1.0

Reference:

J.R.Corte, T.Fang, H.Osuna, D.J.Pinto, K.A.Rossi, J.E.Myers, S.Sheriff, Z.Lou, J.J.Zheng, T.W.Harper, J.M.Bozarth, Y.Wu, J.M.Luettgen, D.A.Seiffert, C.P.Decicco, R.R.Wexler, M.L.Quan. Structure-Based Design of Macrocyclic Factor Xia Inhibitors: Discovery of the Macrocyclic Amide Linker. J. Med. Chem. V. 60 1060 2017.
ISSN: ISSN 1520-4804
PubMed: 28085275
DOI: 10.1021/ACS.JMEDCHEM.6B01460
Page generated: Fri Jul 26 17:30:39 2024

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