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Chlorine in PDB 4x6n: Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro- 2-(1H-Tetrazol-1-Yl)Benzyl]Urea

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

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

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro- 2-(1H-Tetrazol-1-Yl)Benzyl]Urea, PDB code: 4x6n was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.28 / 2.10
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 79.100, 79.100, 105.900, 90.00, 90.00, 120.00
R / Rfree (%) 17.1 / 21

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro- 2-(1H-Tetrazol-1-Yl)Benzyl]Urea (pdb code 4x6n). 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 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro- 2-(1H-Tetrazol-1-Yl)Benzyl]Urea, PDB code: 4x6n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4x6n

Go back to Chlorine Binding Sites List in 4x6n
Chlorine binding site 1 out of 2 in the Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro- 2-(1H-Tetrazol-1-Yl)Benzyl]Urea


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

b:30.8
occ:1.00
 CL A:3Y5301 0.0 30.8 1.0
C12 A:3Y5301 1.7 30.2 1.0
N11 A:3Y5301 2.7 31.6 1.0
C13 A:3Y5301 2.8 31.0 1.0
H52 A:3Y5301 2.8 30.4 0.0
H51 A:3Y5301 2.9 31.7 0.0
C17 A:3Y5301 3.3 30.4 1.0
C16 A:3Y5301 3.5 31.6 1.0
CD A:LYS192 3.6 34.1 1.0
CG A:LYS192 3.7 26.0 1.0
O2 A:EDO303 3.8 49.4 1.0
C10 A:3Y5301 3.8 32.5 1.0
N14 A:3Y5301 3.9 32.1 1.0
CB A:LYS192 4.0 21.1 1.0
CE A:LYS192 4.2 36.1 1.0
O A:HOH450 4.3 42.8 1.0
O A:HOH503 4.3 49.4 1.0
C37 A:3Y5301 4.5 31.1 1.0
C19 A:3Y5301 4.7 29.4 1.0
OH A:TYR143 4.7 29.1 1.0
NZ A:LYS192 5.0 42.5 1.0
CZ A:TYR143 5.0 30.4 1.0

Chlorine binding site 2 out of 2 in 4x6n

Go back to Chlorine Binding Sites List in 4x6n
Chlorine binding site 2 out of 2 in the Factor Xia in Complex with the Inhibitor 1-{(1S)-1-[4-(3-Amino-1H- Indazol-6-Yl)-5-Chloro-1H-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro- 2-(1H-Tetrazol-1-Yl)Benzyl]Urea


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

b:25.4
occ:1.00
 CL2 A:3Y5301 0.0 25.4 1.0
C28 A:3Y5301 1.8 24.9 1.0
C29 A:3Y5301 2.7 21.3 1.0
C27 A:3Y5301 2.7 24.8 1.0
H60 A:3Y5301 2.8 21.3 0.0
H59 A:3Y5301 2.9 24.8 0.0
O A:VAL227 3.4 18.1 1.0
O A:TRP215 3.4 18.1 1.0
N A:VAL227 3.6 16.4 1.0
CA A:GLY226 3.6 18.2 1.0
CG2 A:THR213 3.6 15.5 1.0
CZ A:TYR228 3.8 21.3 1.0
CB A:ALA190 3.9 21.0 1.0
C A:GLY226 3.9 21.0 1.0
CE1 A:TYR228 3.9 18.7 1.0
N A:SER214 4.0 15.4 1.0
C26 A:3Y5301 4.0 26.5 1.0
C24 A:3Y5301 4.0 23.1 1.0
OH A:TYR228 4.1 20.1 1.0
N A:TRP215 4.1 16.2 1.0
C A:TRP215 4.1 19.8 1.0
CE2 A:TYR228 4.1 15.2 1.0
C A:VAL227 4.1 19.0 1.0
CD1 A:TYR228 4.3 16.0 1.0
OD1 A:ASP189 4.4 24.3 1.0
CA A:THR213 4.4 15.0 1.0
C25 A:3Y5301 4.5 26.1 1.0
CB A:THR213 4.5 19.0 1.0
CA A:VAL227 4.5 14.3 1.0
CD2 A:TYR228 4.5 15.3 1.0
CA A:TRP215 4.6 15.8 1.0
C A:THR213 4.6 19.0 1.0
CG A:TYR228 4.6 15.1 1.0
C A:SER214 4.7 18.1 1.0
H58 A:3Y5301 4.8 26.5 0.0
O A:GLY226 4.9 19.1 1.0
CA A:SER214 4.9 15.3 1.0
N A:GLY216 5.0 17.5 1.0
OG1 A:THR213 5.0 19.1 1.0
N A:GLY226 5.0 18.5 1.0

Reference:

D.J.P.Pinto, J.M.Smallheer, J.R.Corte, E.J.D.Austin, C.Wang, T.Fang, L.M.Smith Ii, K.A.Rossi, A.R.Rendina, J.M.Bozarth, G.Zhang, A.Wei, V.Ramamurthy, S.Sheriff, J.E.Myers Jr., P.E.Morin, J.M.Luettgen, D.A.Seiffert, M.L.Quan, R.R.Wexler. Structure-Based Design of Inhibitors of Coagulation Factor Xia with Novel P1 Moieties Bioorg.Med.Chem.Lett. 2015.
ISSN: ESSN 1464-3405
Page generated: Fri Jul 26 03:15:27 2024

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