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Chlorine in PDB 4y8y: Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 3-(Morpholin-4-Yl)-3-Oxopropyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate

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

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

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 3-(Morpholin-4-Yl)-3-Oxopropyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate, PDB code: 4y8y was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.79 / 2.60
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 79.200, 79.200, 106.000, 90.00, 90.00, 120.00
R / Rfree (%) 19.6 / 24.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 3-(Morpholin-4-Yl)-3-Oxopropyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate (pdb code 4y8y). 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-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 3-(Morpholin-4-Yl)-3-Oxopropyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate, PDB code: 4y8y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4y8y

Go back to Chlorine Binding Sites List in 4y8y
Chlorine binding site 1 out of 2 in the Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 3-(Morpholin-4-Yl)-3-Oxopropyl]-1H-Imidazol-5-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-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 3-(Morpholin-4-Yl)-3-Oxopropyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:22.2
occ:1.00
 CL9 A:4D5301 0.0 22.2 1.0
C3 A:4D5301 1.7 17.6 1.0
N2 A:4D5301 2.7 16.0 1.0
H53 A:4D5301 2.7 21.1 0.0
C4 A:4D5301 2.8 18.3 1.0
O A:HOH463 3.3 26.8 1.0
C15 A:4D5301 3.4 21.1 1.0
C10 A:4D5301 3.5 19.3 1.0
CG A:LYS192 3.6 17.3 1.0
CD A:LYS192 3.8 13.5 1.0
C1 A:4D5301 3.8 17.1 1.0
NZ A:LYS192 3.8 24.8 1.0
CB A:LYS192 3.8 13.6 1.0
N5 A:4D5301 3.9 17.8 1.0
O2 A:EDO304 4.2 31.0 1.0
CE A:LYS192 4.4 18.3 1.0
O A:HOH442 4.4 22.3 1.0
C14 A:4D5301 4.6 23.3 1.0
OH A:TYR143 4.7 29.4 1.0
C11 A:4D5301 4.8 19.6 1.0
CA A:LYS192 4.8 12.6 1.0
H45 A:4D5301 4.8 17.9 0.0
H52 A:4D5301 4.9 23.3 0.0

Chlorine binding site 2 out of 2 in 4y8y

Go back to Chlorine Binding Sites List in 4y8y
Chlorine binding site 2 out of 2 in the Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 3-(Morpholin-4-Yl)-3-Oxopropyl]-1H-Imidazol-5-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-{4-Chloro-2-[(1S)- 1-({(2E)-3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)- 3-(Morpholin-4-Yl)-3-Oxopropyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:16.6
occ:1.00
 CL3 A:4D5301 0.0 16.6 1.0
C30 A:4D5301 1.7 16.7 1.0
C31 A:4D5301 2.7 16.1 1.0
C29 A:4D5301 2.7 17.6 1.0
H62 A:4D5301 2.8 16.1 0.0
H61 A:4D5301 2.8 17.5 0.0
CA A:GLY226 3.5 13.7 1.0
O A:TRP215 3.6 13.7 1.0
CB A:ALA190 3.7 16.2 1.0
N A:VAL227 3.7 14.0 1.0
O A:VAL227 3.8 13.8 1.0
C A:GLY226 3.8 17.1 1.0
CZ A:TYR228 3.8 19.2 1.0
CE1 A:TYR228 3.9 13.4 1.0
CG2 A:THR213 4.0 6.3 1.0
OH A:TYR228 4.0 17.5 1.0
C28 A:4D5301 4.0 14.9 1.0
C24 A:4D5301 4.0 16.9 1.0
OD1 A:ASP189 4.1 36.0 1.0
C A:TRP215 4.2 15.3 1.0
CE2 A:TYR228 4.3 14.8 1.0
N A:TRP215 4.4 12.6 1.0
C A:VAL227 4.4 15.8 1.0
N A:SER214 4.4 13.3 1.0
C27 A:4D5301 4.5 15.8 1.0
CD1 A:TYR228 4.5 14.9 1.0
CA A:VAL227 4.7 12.7 1.0
O A:GLY226 4.7 16.1 1.0
CA A:ALA190 4.8 15.7 1.0
CA A:TRP215 4.8 12.0 1.0
N A:ALA190 4.8 17.3 1.0
N A:GLY226 4.8 15.4 1.0
CD2 A:TYR228 4.8 14.9 1.0
H60 A:4D5301 4.8 14.8 0.0
CA A:THR213 4.8 10.4 1.0
CG A:ASP189 4.8 34.7 1.0
CB A:THR213 4.9 14.0 1.0
C A:SER214 4.9 15.6 1.0
CG A:TYR228 4.9 14.3 1.0
O A:HOH468 4.9 22.8 1.0
OD2 A:ASP189 5.0 37.8 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 03:57:39 2024

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