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Chlorine in PDB 4y8x: 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)- 2-Phenylethyl]-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)- 2-Phenylethyl]-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)- 2-Phenylethyl]-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)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate, PDB code: 4y8x was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.42 / 1.90
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.780, 78.780, 106.320, 90.00, 90.00, 120.00
R / Rfree (%) 15.8 / 16.4

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)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate (pdb code 4y8x). 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)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate, PDB code: 4y8x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4y8x

Go back to Chlorine Binding Sites List in 4y8x
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)- 2-Phenylethyl]-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)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:19.2
occ:1.00
 CL1 A:4GR301 0.0 19.2 1.0
C21 A:4GR301 1.7 17.6 1.0
C20 A:4GR301 2.7 16.6 1.0
C22 A:4GR301 2.7 18.8 1.0
H51 A:4GR301 2.8 16.7 0.0
H52 A:4GR301 2.9 18.8 0.0
O A:TRP215 3.5 15.1 1.0
CA A:GLY226 3.6 15.8 1.0
O A:VAL227 3.6 14.9 1.0
N A:VAL227 3.6 14.3 1.0
CG2 A:THR213 3.7 13.4 1.0
CZ A:TYR228 3.8 19.9 1.0
CB A:ALA190 3.9 18.6 1.0
C A:GLY226 3.9 17.6 1.0
CE1 A:TYR228 3.9 14.5 1.0
OH A:TYR228 4.0 18.7 1.0
C19 A:4GR301 4.0 17.6 1.0
C17 A:4GR301 4.0 18.5 1.0
N A:TRP215 4.0 12.5 1.0
N A:SER214 4.1 11.9 1.0
C A:TRP215 4.1 15.7 1.0
OD1 A:ASP189 4.1 33.4 1.0
CE2 A:TYR228 4.2 14.4 1.0
C A:VAL227 4.3 15.1 1.0
CD1 A:TYR228 4.5 14.7 1.0
CA A:TRP215 4.5 13.7 1.0
C18 A:4GR301 4.5 17.6 1.0
CA A:THR213 4.6 11.2 1.0
C A:SER214 4.6 15.1 1.0
CA A:VAL227 4.6 12.8 1.0
CD2 A:TYR228 4.7 14.2 1.0
O A:HOH593 4.7 30.2 1.0
CB A:THR213 4.7 12.7 1.0
C A:THR213 4.7 14.9 1.0
CG A:TYR228 4.8 13.9 1.0
H50 A:4GR301 4.8 17.6 0.0
N A:GLY216 4.9 13.9 1.0
CA A:SER214 4.9 12.3 1.0
O A:GLY226 4.9 16.7 1.0
N A:GLY226 5.0 16.6 1.0
CA A:ALA190 5.0 18.0 1.0
N A:ALA190 5.0 17.6 1.0

Chlorine binding site 2 out of 2 in 4y8x

Go back to Chlorine Binding Sites List in 4y8x
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)- 2-Phenylethyl]-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)- 2-Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:31.9
occ:1.00
 CL2 A:4GR301 0.0 31.9 1.0
C5 A:4GR301 1.7 20.9 1.0
N4 A:4GR301 2.7 17.9 1.0
H61 A:4GR301 2.8 18.9 0.0
C6 A:4GR301 2.8 17.8 1.0
C33 A:4GR301 3.4 18.8 1.0
C8 A:4GR301 3.4 18.7 1.0
CD A:LYS192 3.6 29.4 1.0
O A:HOH555 3.6 54.2 1.0
CG A:LYS192 3.7 23.3 1.0
C3 A:4GR301 3.8 18.4 1.0
CB A:LYS192 3.8 19.7 1.0
O2 A:EDO304 3.8 30.4 1.0
N7 A:4GR301 3.8 18.1 1.0
O A:HOH431 4.0 47.2 1.0
CE A:LYS192 4.2 29.9 1.0
O A:HOH546 4.4 47.4 1.0
C32 A:4GR301 4.6 17.8 1.0
OH A:TYR143 4.6 25.2 1.0
C29 A:4GR301 4.7 17.2 1.0
H53 A:4GR301 4.7 27.8 0.0
C2 A:EDO304 4.8 36.2 1.0
H43 A:4GR301 4.8 18.2 0.0
CA A:LYS192 4.8 16.2 1.0
NZ A:LYS192 4.9 41.7 1.0
CZ A:TYR143 4.9 26.4 1.0
H60 A:4GR301 4.9 17.8 0.0

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 03:57:23 2024

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