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Chlorine in PDB 5e2p: Factor Xia in Complex with the Inhibitor N-[(1S)-1-Benzyl-2-[2-[5- Chloro-2-(Tetrazol-1-Yl)Phenyl]Ethylamino]-2-Oxo-Ethyl]-4-Hydroxy-2- Oxo-1H-Quinoline-6-Carboxamide

Enzymatic activity of Factor Xia in Complex with the Inhibitor N-[(1S)-1-Benzyl-2-[2-[5- Chloro-2-(Tetrazol-1-Yl)Phenyl]Ethylamino]-2-Oxo-Ethyl]-4-Hydroxy-2- Oxo-1H-Quinoline-6-Carboxamide

All present enzymatic activity of Factor Xia in Complex with the Inhibitor N-[(1S)-1-Benzyl-2-[2-[5- Chloro-2-(Tetrazol-1-Yl)Phenyl]Ethylamino]-2-Oxo-Ethyl]-4-Hydroxy-2- Oxo-1H-Quinoline-6-Carboxamide:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor N-[(1S)-1-Benzyl-2-[2-[5- Chloro-2-(Tetrazol-1-Yl)Phenyl]Ethylamino]-2-Oxo-Ethyl]-4-Hydroxy-2- Oxo-1H-Quinoline-6-Carboxamide, PDB code: 5e2p was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.74 / 2.11
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.800, 78.800, 106.600, 90.00, 90.00, 120.00
R / Rfree (%) 22.7 / 25.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor N-[(1S)-1-Benzyl-2-[2-[5- Chloro-2-(Tetrazol-1-Yl)Phenyl]Ethylamino]-2-Oxo-Ethyl]-4-Hydroxy-2- Oxo-1H-Quinoline-6-Carboxamide (pdb code 5e2p). 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 N-[(1S)-1-Benzyl-2-[2-[5- Chloro-2-(Tetrazol-1-Yl)Phenyl]Ethylamino]-2-Oxo-Ethyl]-4-Hydroxy-2- Oxo-1H-Quinoline-6-Carboxamide, PDB code: 5e2p:

Chlorine binding site 1 out of 1 in 5e2p

Go back to Chlorine Binding Sites List in 5e2p
Chlorine binding site 1 out of 1 in the Factor Xia in Complex with the Inhibitor N-[(1S)-1-Benzyl-2-[2-[5- Chloro-2-(Tetrazol-1-Yl)Phenyl]Ethylamino]-2-Oxo-Ethyl]-4-Hydroxy-2- Oxo-1H-Quinoline-6-Carboxamide


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 N-[(1S)-1-Benzyl-2-[2-[5- Chloro-2-(Tetrazol-1-Yl)Phenyl]Ethylamino]-2-Oxo-Ethyl]-4-Hydroxy-2- Oxo-1H-Quinoline-6-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:26.1
occ:1.00
 CL7 A:7P0301 0.0 26.1 1.0
C3 A:7P0301 1.8 24.2 1.0
C4 A:7P0301 2.7 20.3 1.0
C2 A:7P0301 2.7 26.5 1.0
H4 A:7P0301 2.8 20.2 0.0
H2 A:7P0301 2.8 26.4 0.0
O A:VAL227 3.5 21.4 1.0
N A:VAL227 3.6 22.3 1.0
CA A:GLY226 3.6 25.8 1.0
O A:TRP215 3.6 23.4 1.0
CG2 A:THR213 3.7 22.2 1.0
CZ A:TYR228 3.7 25.9 1.0
C A:GLY226 3.8 27.0 1.0
CE1 A:TYR228 3.9 21.6 1.0
CB A:ALA190 3.9 23.7 1.0
OH A:TYR228 4.0 27.2 1.0
N A:SER214 4.0 23.0 1.0
C1 A:7P0301 4.0 26.5 1.0
C5 A:7P0301 4.0 24.1 1.0
CE2 A:TYR228 4.1 21.8 1.0
N A:TRP215 4.1 21.4 1.0
C A:VAL227 4.2 23.1 1.0
C A:TRP215 4.2 25.6 1.0
OD1 A:ASP189 4.3 32.0 1.0
CD1 A:TYR228 4.4 22.6 1.0
CA A:THR213 4.4 23.4 1.0
C6 A:7P0301 4.5 24.8 1.0
CA A:VAL227 4.5 19.9 1.0
CB A:THR213 4.6 27.4 1.0
CD2 A:TYR228 4.6 21.9 1.0
C A:THR213 4.6 26.6 1.0
CA A:TRP215 4.6 22.1 1.0
C A:SER214 4.7 25.0 1.0
CG A:TYR228 4.7 22.0 1.0
O A:GLY226 4.8 25.8 1.0
H1 A:7P0301 4.8 26.5 0.0
CA A:SER214 4.9 22.5 1.0
O A:HOH402 4.9 39.2 1.0
N A:GLY226 5.0 26.7 1.0

Reference:

L.M.Smith, M.J.Orwat, Z.Hu, W.Han, C.Wang, K.A.Rossi, P.J.Gilligan, K.B.Pabbisetty, H.Osuna, J.R.Corte, A.R.Rendina, J.M.Luettgen, P.C.Wong, R.Narayanan, T.W.Harper, J.M.Bozarth, E.J.Crain, A.Wei, V.Ramamurthy, P.E.Morin, B.Xin, J.Zheng, D.A.Seiffert, M.L.Quan, P.Y.Lam, R.R.Wexler, D.J.Pinto. Novel Phenylalanine Derived Diamides As Factor Xia Inhibitors. Bioorg.Med.Chem.Lett. V. 26 472 2016.
ISSN: ESSN 1464-3405
PubMed: 26704266
DOI: 10.1016/J.BMCL.2015.11.089
Page generated: Fri Jul 26 07:04:40 2024

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