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Chlorine in PDB 4y8z: Factor Xia in Complex with the Inhibitor (2E)-N-[(1S)-1-[5-Chloro-4- (4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1H-Imidazol-2-Yl]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enamide

Enzymatic activity of Factor Xia in Complex with the Inhibitor (2E)-N-[(1S)-1-[5-Chloro-4- (4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1H-Imidazol-2-Yl]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enamide

All present enzymatic activity of Factor Xia in Complex with the Inhibitor (2E)-N-[(1S)-1-[5-Chloro-4- (4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1H-Imidazol-2-Yl]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enamide:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor (2E)-N-[(1S)-1-[5-Chloro-4- (4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1H-Imidazol-2-Yl]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enamide, PDB code: 4y8z was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.66 / 2.20
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 79.100, 79.100, 106.400, 90.00, 90.00, 120.00
R / Rfree (%) 23.9 / 26.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor (2E)-N-[(1S)-1-[5-Chloro-4- (4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1H-Imidazol-2-Yl]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enamide (pdb code 4y8z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Factor Xia in Complex with the Inhibitor (2E)-N-[(1S)-1-[5-Chloro-4- (4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1H-Imidazol-2-Yl]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enamide, PDB code: 4y8z:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4y8z

Go back to Chlorine Binding Sites List in 4y8z
Chlorine binding site 1 out of 2 in the Factor Xia in Complex with the Inhibitor (2E)-N-[(1S)-1-[5-Chloro-4- (4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1H-Imidazol-2-Yl]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enamide


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 (2E)-N-[(1S)-1-[5-Chloro-4- (4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1H-Imidazol-2-Yl]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:71.2
occ:1.00
 CL1 A:4CE301 0.0 71.2 1.0
C9 A:4CE301 1.7 69.0 1.0
H56 A:4CE301 2.6 67.7 0.0
N8 A:4CE301 2.7 67.4 1.0
C10 A:4CE301 2.8 67.5 1.0
H55 A:4CE301 2.9 67.3 0.0
C13 A:4CE301 3.5 67.6 1.0
C12 A:4CE301 3.6 67.2 1.0
CD A:LYS192 3.7 52.9 1.0
CG A:LYS192 3.7 43.4 1.0
C7 A:4CE301 3.8 65.7 1.0
CB A:LYS192 3.9 28.3 1.0
N11 A:4CE301 3.9 66.2 1.0
CE A:LYS192 4.3 65.4 1.0
OH A:TYR143 4.4 44.1 1.0
CZ A:TYR143 4.7 41.2 1.0
C14 A:4CE301 4.8 67.7 1.0
O24 A:4CE301 4.8 67.9 1.0
NZ A:LYS192 4.8 74.5 1.0
H71 A:4CE301 4.9 64.8 0.0
CA A:LYS192 5.0 28.3 1.0
C17 A:4CE301 5.0 67.2 1.0

Chlorine binding site 2 out of 2 in 4y8z

Go back to Chlorine Binding Sites List in 4y8z
Chlorine binding site 2 out of 2 in the Factor Xia in Complex with the Inhibitor (2E)-N-[(1S)-1-[5-Chloro-4- (4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1H-Imidazol-2-Yl]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Factor Xia in Complex with the Inhibitor (2E)-N-[(1S)-1-[5-Chloro-4- (4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1H-Imidazol-2-Yl]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:74.2
occ:1.00
 CL2 A:4CE301 0.0 74.2 1.0
C28 A:4CE301 1.8 72.2 1.0
C27 A:4CE301 2.7 72.3 1.0
C29 A:4CE301 2.7 68.6 1.0
H64 A:4CE301 2.8 72.3 0.0
H65 A:4CE301 2.9 68.6 0.0
O A:TRP215 3.2 32.1 1.0
O A:VAL227 3.5 31.3 1.0
CG2 A:THR213 3.5 19.9 1.0
N A:VAL227 3.7 27.4 1.0
CA A:GLY226 3.7 26.3 1.0
C A:TRP215 3.8 34.8 1.0
CB A:ALA190 3.9 29.6 1.0
N A:TRP215 3.9 27.7 1.0
N A:SER214 3.9 25.8 1.0
C26 A:4CE301 4.0 71.4 1.0
C30 A:4CE301 4.0 66.9 1.0
CZ A:TYR228 4.1 32.0 1.0
C A:GLY226 4.1 31.1 1.0
CE1 A:TYR228 4.1 31.0 1.0
C A:VAL227 4.2 30.7 1.0
CA A:TRP215 4.3 28.3 1.0
OH A:TYR228 4.3 31.1 1.0
OD1 A:ASP189 4.3 44.4 1.0
CE2 A:TYR228 4.4 28.1 1.0
C A:SER214 4.4 30.5 1.0
CA A:THR213 4.5 23.4 1.0
CB A:THR213 4.5 29.8 1.0
C31 A:4CE301 4.5 69.8 1.0
CD1 A:TYR228 4.6 30.2 1.0
C A:THR213 4.6 28.4 1.0
CA A:VAL227 4.6 26.0 1.0
N A:GLY216 4.7 31.6 1.0
CA A:SER214 4.8 25.8 1.0
CD2 A:TYR228 4.8 28.4 1.0
H63 A:4CE301 4.8 71.5 0.0
CG A:TYR228 4.9 28.3 1.0
CA A:ALA190 5.0 29.5 1.0

Reference:

Z.Hu, P.C.Wong, P.J.Gilligan, W.Han, K.B.Pabbisetty, J.M.Bozarth, E.J.Crain, T.Harper, J.M.Luettgen, J.E.Myers Jr., V.Ramamurthy, K.A.Rossi, S.Sheriff, C.A.Watson, A.Wei, J.J.Zheng, D.A.Seiffert, R.R.Wexler, M.L.Quan. Discovery of A Potent Parenterally Administered Factor Xia Inhibitor with Hydroxyquinolin-2(1H)-One As the P2' Moiety Acs Med.Chem.Lett. V. 6 590 2015.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.5B00066
Page generated: Fri Jul 26 03:58:03 2024

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