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Chlorine in PDB 4ty7: Factor Xia in Complex with the Inhibitor (2S)-6-Amino-N-{(1S)-1-[4-(3- Amino-2H-Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-2- Ethylhexanamide

Enzymatic activity of Factor Xia in Complex with the Inhibitor (2S)-6-Amino-N-{(1S)-1-[4-(3- Amino-2H-Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-2- Ethylhexanamide

All present enzymatic activity of Factor Xia in Complex with the Inhibitor (2S)-6-Amino-N-{(1S)-1-[4-(3- Amino-2H-Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-2- Ethylhexanamide:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor (2S)-6-Amino-N-{(1S)-1-[4-(3- Amino-2H-Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-2- Ethylhexanamide, PDB code: 4ty7 was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.60 / 2.09
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 79.100, 79.100, 106.300, 90.00, 90.00, 120.00
R / Rfree (%) 17.9 / 20.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor (2S)-6-Amino-N-{(1S)-1-[4-(3- Amino-2H-Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-2- Ethylhexanamide (pdb code 4ty7). 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 (2S)-6-Amino-N-{(1S)-1-[4-(3- Amino-2H-Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-2- Ethylhexanamide, PDB code: 4ty7:

Chlorine binding site 1 out of 1 in 4ty7

Go back to Chlorine Binding Sites List in 4ty7
Chlorine binding site 1 out of 1 in the Factor Xia in Complex with the Inhibitor (2S)-6-Amino-N-{(1S)-1-[4-(3- Amino-2H-Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-2- Ethylhexanamide


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 (2S)-6-Amino-N-{(1S)-1-[4-(3- Amino-2H-Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-2- Ethylhexanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:20.1
occ:1.00
 CL1 A:39F301 0.0 20.1 1.0
C15 A:39F301 1.7 19.4 1.0
N28 A:39F301 2.7 18.7 1.0
C13 A:39F301 2.8 17.2 1.0
C8 A:39F301 3.3 17.7 1.0
O A:HOH617 3.4 46.5 1.0
C10 A:39F301 3.5 17.6 1.0
CG A:LYS192 3.7 17.2 1.0
C16 A:39F301 3.8 19.3 1.0
CB A:LYS192 3.8 15.3 1.0
CD A:LYS192 3.8 28.2 1.0
N30 A:39F301 3.9 18.8 1.0
O A:HOH446 4.1 27.0 1.0
O A:HOH522 4.2 42.7 1.0
CE A:LYS192 4.3 31.6 1.0
C12 A:39F301 4.6 18.5 1.0
OH A:TYR143 4.7 23.9 1.0
NZ A:LYS192 4.7 48.8 1.0
C5 A:39F301 4.8 17.4 1.0
CA A:LYS192 4.8 14.7 1.0

Reference:

J.Hangeland, T.J.Friends, K.A.Rossi, J.M.Smallheer, C.Wong, Z.Sun, J.R.Corte, T.Fang, P.Wong, A.R.Rendina, F.Barbera, J.Bozarth, J.Luettgen, C.Watson, G.Zhang, A.Wei, V.Ramamurthy, P.E.Morin, G.S.Bisacchi, D.A.Seiffert, R.R.Wexler, M.L.Quan. Phenylimidazoles As Potent and Selective Inhibitors of Coagulation Factor Xia with in Vivo Antithrombotic Activity. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25405503
DOI: 10.1021/JM5010607
Page generated: Fri Jul 26 01:57:05 2024

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