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Chlorine in PDB 4x6p: Factor Xia (Pichia Pastoris; C500S [C122S]) in Complex with the Inhibitor (2E)-N-{(1S)-1-[4-(3-Amino-1H-Indazol-6-Yl)-1H-Imidazol-2- Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2- Enamide

Enzymatic activity of Factor Xia (Pichia Pastoris; C500S [C122S]) in Complex with the Inhibitor (2E)-N-{(1S)-1-[4-(3-Amino-1H-Indazol-6-Yl)-1H-Imidazol-2- Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2- Enamide

All present enzymatic activity of Factor Xia (Pichia Pastoris; C500S [C122S]) in Complex with the Inhibitor (2E)-N-{(1S)-1-[4-(3-Amino-1H-Indazol-6-Yl)-1H-Imidazol-2- Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2- Enamide:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia (Pichia Pastoris; C500S [C122S]) in Complex with the Inhibitor (2E)-N-{(1S)-1-[4-(3-Amino-1H-Indazol-6-Yl)-1H-Imidazol-2- Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2- Enamide, PDB code: 4x6p was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.47 / 1.93
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 77.774, 82.549, 154.739, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 19.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia (Pichia Pastoris; C500S [C122S]) in Complex with the Inhibitor (2E)-N-{(1S)-1-[4-(3-Amino-1H-Indazol-6-Yl)-1H-Imidazol-2- Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2- Enamide (pdb code 4x6p). 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 (Pichia Pastoris; C500S [C122S]) in Complex with the Inhibitor (2E)-N-{(1S)-1-[4-(3-Amino-1H-Indazol-6-Yl)-1H-Imidazol-2- Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2- Enamide, PDB code: 4x6p:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4x6p

Go back to Chlorine Binding Sites List in 4x6p
Chlorine binding site 1 out of 2 in the Factor Xia (Pichia Pastoris; C500S [C122S]) in Complex with the Inhibitor (2E)-N-{(1S)-1-[4-(3-Amino-1H-Indazol-6-Yl)-1H-Imidazol-2- Yl]-2-Phenylethyl}-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 (Pichia Pastoris; C500S [C122S]) in Complex with the Inhibitor (2E)-N-{(1S)-1-[4-(3-Amino-1H-Indazol-6-Yl)-1H-Imidazol-2- Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2- Enamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:16.4
occ:1.00
 CL1 A:3YU302 0.0 16.4 1.0
C23 A:3YU302 1.7 15.9 1.0
C24 A:3YU302 2.7 14.5 1.0
C22 A:3YU302 2.7 16.3 1.0
H57 A:3YU302 2.8 14.6 0.0
H56 A:3YU302 2.9 16.4 0.0
O A:TRP215 3.5 14.2 1.0
O A:VAL227 3.6 14.8 1.0
N A:VAL227 3.6 13.0 1.0
CA A:GLY226 3.6 14.4 1.0
CZ A:TYR228 3.8 17.6 1.0
CG2 A:THR213 3.8 12.0 1.0
CB A:ALA190 3.9 15.5 1.0
CE1 A:TYR228 3.9 13.5 1.0
C A:GLY226 3.9 17.1 1.0
OH A:TYR228 4.0 17.0 1.0
C21 A:3YU302 4.0 18.4 1.0
C25 A:3YU302 4.0 16.4 1.0
N A:TRP215 4.1 14.9 1.0
C A:TRP215 4.1 15.0 1.0
N A:SER214 4.1 12.3 1.0
OD1 A:ASP189 4.2 36.9 1.0
CE2 A:TYR228 4.2 12.2 1.0
C A:VAL227 4.3 16.3 1.0
CD1 A:TYR228 4.4 13.9 1.0
CA A:TRP215 4.5 15.2 1.0
C26 A:3YU302 4.5 19.5 1.0
CA A:VAL227 4.6 12.6 1.0
CA A:THR213 4.6 10.7 1.0
O A:HOH552 4.6 27.4 1.0
C A:SER214 4.7 17.1 1.0
CD2 A:TYR228 4.7 11.8 1.0
C A:THR213 4.8 13.6 1.0
CB A:THR213 4.8 11.8 1.0
CG A:TYR228 4.8 12.8 1.0
H55 A:3YU302 4.8 18.5 0.0
N A:GLY216 4.9 14.1 1.0
CA A:SER214 4.9 12.7 1.0
O A:GLY226 5.0 16.6 1.0
N A:GLY226 5.0 14.9 1.0
CA A:ALA190 5.0 14.8 1.0

Chlorine binding site 2 out of 2 in 4x6p

Go back to Chlorine Binding Sites List in 4x6p
Chlorine binding site 2 out of 2 in the Factor Xia (Pichia Pastoris; C500S [C122S]) in Complex with the Inhibitor (2E)-N-{(1S)-1-[4-(3-Amino-1H-Indazol-6-Yl)-1H-Imidazol-2- Yl]-2-Phenylethyl}-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 (Pichia Pastoris; C500S [C122S]) in Complex with the Inhibitor (2E)-N-{(1S)-1-[4-(3-Amino-1H-Indazol-6-Yl)-1H-Imidazol-2- Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2- Enamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:17.9
occ:1.00
 CL1 B:3YU302 0.0 17.9 1.0
C23 B:3YU302 1.7 16.3 1.0
C22 B:3YU302 2.7 16.4 1.0
C24 B:3YU302 2.7 17.2 1.0
H57 B:3YU302 2.8 17.3 0.0
H56 B:3YU302 2.8 16.5 0.0
O B:VAL227 3.5 15.0 1.0
O B:TRP215 3.5 17.6 1.0
N B:VAL227 3.6 14.2 1.0
CA B:GLY226 3.6 16.1 1.0
CZ B:TYR228 3.8 21.3 1.0
CG2 B:THR213 3.8 13.0 1.0
CB B:ALA190 3.9 18.0 1.0
CE1 B:TYR228 3.9 18.0 1.0
C B:GLY226 3.9 17.9 1.0
OH B:TYR228 4.0 17.1 1.0
C21 B:3YU302 4.0 17.4 1.0
C25 B:3YU302 4.0 19.1 1.0
C B:TRP215 4.1 19.2 1.0
N B:TRP215 4.1 14.7 1.0
N B:SER214 4.1 13.9 1.0
OD1 B:ASP189 4.2 36.3 1.0
C B:VAL227 4.2 16.8 1.0
CE2 B:TYR228 4.2 17.4 1.0
CD1 B:TYR228 4.4 18.5 1.0
C26 B:3YU302 4.5 18.3 1.0
CA B:TRP215 4.5 16.4 1.0
CA B:VAL227 4.6 12.3 1.0
CA B:THR213 4.6 12.8 1.0
C B:SER214 4.7 18.4 1.0
CD2 B:TYR228 4.7 16.8 1.0
CB B:THR213 4.8 14.8 1.0
C B:THR213 4.8 15.2 1.0
CG B:TYR228 4.8 16.2 1.0
H55 B:3YU302 4.8 17.4 0.0
O B:GLY226 4.9 17.4 1.0
N B:GLY216 4.9 18.0 1.0
CA B:ALA190 4.9 17.3 1.0
CA B:SER214 5.0 14.3 1.0
N B:GLY226 5.0 17.4 1.0
N B:ALA190 5.0 16.6 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 03:16:22 2024

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