Chlorine in PDB 6c0s: Factor Xia in Complex with the Inhibitor Methyl (4-{6-[(1S)-2-[(3R)-1- Acetylpiperidin-3-Yl]-1-({(2E)-3-[5-Chloro-2- (1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl}Amino)Ethyl]-3-Chloropyridazin-4-Yl}Phenyl) Carbamate

Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl (4-{6-[(1S)-2-[(3R)-1- Acetylpiperidin-3-Yl]-1-({(2E)-3-[5-Chloro-2- (1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl}Amino)Ethyl]-3-Chloropyridazin-4-Yl}Phenyl) Carbamate

All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl (4-{6-[(1S)-2-[(3R)-1- Acetylpiperidin-3-Yl]-1-({(2E)-3-[5-Chloro-2- (1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl}Amino)Ethyl]-3-Chloropyridazin-4-Yl}Phenyl) Carbamate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor Methyl (4-{6-[(1S)-2-[(3R)-1- Acetylpiperidin-3-Yl]-1-({(2E)-3-[5-Chloro-2- (1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl}Amino)Ethyl]-3-Chloropyridazin-4-Yl}Phenyl) Carbamate, PDB code: 6c0s was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.03 / 2.35
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.900, 78.900, 107.000, 90.00, 90.00, 120.00
R / Rfree (%) 19.5 / 22.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Methyl (4-{6-[(1S)-2-[(3R)-1- Acetylpiperidin-3-Yl]-1-({(2E)-3-[5-Chloro-2- (1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl}Amino)Ethyl]-3-Chloropyridazin-4-Yl}Phenyl) Carbamate (pdb code 6c0s). 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 Methyl (4-{6-[(1S)-2-[(3R)-1- Acetylpiperidin-3-Yl]-1-({(2E)-3-[5-Chloro-2- (1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl}Amino)Ethyl]-3-Chloropyridazin-4-Yl}Phenyl) Carbamate, PDB code: 6c0s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6c0s

Go back to Chlorine Binding Sites List in 6c0s
Chlorine binding site 1 out of 2 in the Factor Xia in Complex with the Inhibitor Methyl (4-{6-[(1S)-2-[(3R)-1- Acetylpiperidin-3-Yl]-1-({(2E)-3-[5-Chloro-2- (1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl}Amino)Ethyl]-3-Chloropyridazin-4-Yl}Phenyl) Carbamate


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 Methyl (4-{6-[(1S)-2-[(3R)-1- Acetylpiperidin-3-Yl]-1-({(2E)-3-[5-Chloro-2- (1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl}Amino)Ethyl]-3-Chloropyridazin-4-Yl}Phenyl) Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:28.9
occ:1.00
 CL1 A:EEJ301 0.0 28.9 1.0
C22 A:EEJ301 1.7 26.8 1.0
C23 A:EEJ301 2.7 27.5 1.0
C21 A:EEJ301 2.7 27.9 1.0
H59 A:EEJ301 2.8 32.9 0.0
H58 A:EEJ301 2.9 32.9 0.0
O A:TRP215 3.5 25.6 1.0
O A:VAL227 3.5 28.4 1.0
N A:VAL227 3.5 23.7 1.0
CA A:GLY226 3.6 25.5 1.0
CB A:ALA190 3.8 25.6 1.0
CG2 A:THR213 3.8 19.0 1.0
CZ A:TYR228 3.8 30.7 1.0
C A:GLY226 3.9 25.5 1.0
C20 A:EEJ301 4.0 27.0 1.0
C24 A:EEJ301 4.0 28.8 1.0
C A:TRP215 4.0 27.9 1.0
CE1 A:TYR228 4.0 25.1 1.0
OH A:TYR228 4.0 29.2 1.0
N A:TRP215 4.1 23.9 1.0
OD1 A:ASP189 4.1 38.0 1.0
N A:SER214 4.1 24.2 1.0
CE2 A:TYR228 4.2 24.9 1.0
C A:VAL227 4.2 27.6 1.0
CA A:TRP215 4.5 23.7 1.0
C19 A:EEJ301 4.5 26.9 1.0
CD1 A:TYR228 4.5 25.2 1.0
CA A:VAL227 4.5 21.4 1.0
C A:SER214 4.6 27.0 1.0
CA A:THR213 4.7 25.4 1.0
CD2 A:TYR228 4.7 24.6 1.0
CB A:THR213 4.8 29.5 1.0
C A:THR213 4.8 27.7 1.0
N A:GLY216 4.8 25.0 1.0
H57 A:EEJ301 4.8 32.9 0.0
CG A:TYR228 4.8 24.8 1.0
O A:GLY226 4.9 23.2 1.0
CA A:ALA190 4.9 25.3 1.0
CA A:SER214 4.9 23.6 1.0
O A:HOH401 4.9 31.1 1.0
N A:GLY226 5.0 26.2 1.0

Chlorine binding site 2 out of 2 in 6c0s

Go back to Chlorine Binding Sites List in 6c0s
Chlorine binding site 2 out of 2 in the Factor Xia in Complex with the Inhibitor Methyl (4-{6-[(1S)-2-[(3R)-1- Acetylpiperidin-3-Yl]-1-({(2E)-3-[5-Chloro-2- (1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl}Amino)Ethyl]-3-Chloropyridazin-4-Yl}Phenyl) Carbamate


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 Methyl (4-{6-[(1S)-2-[(3R)-1- Acetylpiperidin-3-Yl]-1-({(2E)-3-[5-Chloro-2- (1H-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl}Amino)Ethyl]-3-Chloropyridazin-4-Yl}Phenyl) Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:34.5
occ:1.00
 CL2 A:EEJ301 0.0 34.5 1.0
C9 A:EEJ301 1.7 33.5 1.0
N8 A:EEJ301 2.6 32.0 1.0
H52 A:EEJ301 2.7 32.9 0.0
C10 A:EEJ301 2.8 30.8 1.0
C13 A:EEJ301 3.1 31.8 1.0
C12 A:EEJ301 3.2 32.1 1.0
O A:HOH465 3.8 46.6 1.0
N7 A:EEJ301 3.9 30.4 1.0
O A:HOH514 3.9 47.2 1.0
CD A:LYS192 4.0 35.8 1.0
C11 A:EEJ301 4.0 31.2 1.0
OH A:TYR143 4.2 36.9 1.0
C14 A:EEJ301 4.3 30.9 1.0
O A:HOH526 4.3 62.2 1.0
CB A:LYS192 4.3 25.6 1.0
C5 A:EEJ301 4.4 31.6 1.0
C17 A:EEJ301 4.4 32.4 1.0
CG A:LYS192 4.5 27.7 1.0
H53 A:EEJ301 4.6 32.9 0.0
CZ A:TYR143 4.6 32.4 1.0
CE A:LYS192 4.8 41.1 1.0
NZ A:LYS192 4.9 45.8 1.0
H51 A:EEJ301 4.9 32.9 0.0
CE2 A:TYR143 4.9 27.2 1.0
H55 A:EEJ301 5.0 32.9 0.0

Reference:

Z.Hu, C.Wang, W.Han, K.A.Rossi, J.M.Bozarth, Y.Wu, S.Sheriff, J.E.Myers, J.M.Luettgen, D.A.Seiffert, R.R.Wexler, M.L.Quan. Pyridazine and Pyridazinone Derivatives As Potent and Selective Factor Xia Inhibitors. Bioorg. Med. Chem. Lett. V. 28 987 2018.
ISSN: ESSN 1464-3405
PubMed: 29501396
DOI: 10.1016/J.BMCL.2018.02.049
Page generated: Sat Dec 12 12:48:09 2020

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