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Chlorine in PDB 5exn: Factor Xia (C500S [C122S]) in Complex with the Inhibitor Methyl ~{N}- [4-[2-[(1~{S})-1-[[(~{E})-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]Amino]-2-Phenyl-Ethyl]Pyridin-4- Yl]Phenyl]Carbamate

Enzymatic activity of Factor Xia (C500S [C122S]) in Complex with the Inhibitor Methyl ~{N}- [4-[2-[(1~{S})-1-[[(~{E})-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]Amino]-2-Phenyl-Ethyl]Pyridin-4- Yl]Phenyl]Carbamate

All present enzymatic activity of Factor Xia (C500S [C122S]) in Complex with the Inhibitor Methyl ~{N}- [4-[2-[(1~{S})-1-[[(~{E})-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]Amino]-2-Phenyl-Ethyl]Pyridin-4- Yl]Phenyl]Carbamate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia (C500S [C122S]) in Complex with the Inhibitor Methyl ~{N}- [4-[2-[(1~{S})-1-[[(~{E})-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]Amino]-2-Phenyl-Ethyl]Pyridin-4- Yl]Phenyl]Carbamate, PDB code: 5exn was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.03 / 1.49
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 38.890, 69.120, 85.320, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 19.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia (C500S [C122S]) in Complex with the Inhibitor Methyl ~{N}- [4-[2-[(1~{S})-1-[[(~{E})-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]Amino]-2-Phenyl-Ethyl]Pyridin-4- Yl]Phenyl]Carbamate (pdb code 5exn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Factor Xia (C500S [C122S]) in Complex with the Inhibitor Methyl ~{N}- [4-[2-[(1~{S})-1-[[(~{E})-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]Amino]-2-Phenyl-Ethyl]Pyridin-4- Yl]Phenyl]Carbamate, PDB code: 5exn:

Chlorine binding site 1 out of 1 in 5exn

Go back to Chlorine Binding Sites List in 5exn
Chlorine binding site 1 out of 1 in the Factor Xia (C500S [C122S]) in Complex with the Inhibitor Methyl ~{N}- [4-[2-[(1~{S})-1-[[(~{E})-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]Amino]-2-Phenyl-Ethyl]Pyridin-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 (C500S [C122S]) in Complex with the Inhibitor Methyl ~{N}- [4-[2-[(1~{S})-1-[[(~{E})-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]Amino]-2-Phenyl-Ethyl]Pyridin-4- Yl]Phenyl]Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:15.9
occ:1.00
 CL4 A:5SU302 0.0 15.9 1.0
C35 A:5SU302 1.7 15.9 1.0
C34 A:5SU302 2.7 16.1 1.0
C36 A:5SU302 2.7 16.0 1.0
H67 A:5SU302 2.8 16.1 0.0
H66 A:5SU302 2.8 16.2 0.0
O A:TRP215 3.5 13.1 1.0
CA A:GLY226 3.6 12.2 1.0
O A:VAL227 3.6 13.5 1.0
N A:VAL227 3.7 10.6 1.0
CZ A:TYR228 3.7 12.7 1.0
CG2 A:THR213 3.7 12.3 1.0
CB A:ALA190 3.9 13.2 1.0
OH A:TYR228 3.9 14.2 1.0
CE1 A:TYR228 3.9 11.7 1.0
C A:GLY226 4.0 13.1 1.0
C33 A:5SU302 4.0 16.4 1.0
C31 A:5SU302 4.0 14.9 1.0
C A:TRP215 4.0 13.6 1.0
N A:TRP215 4.0 13.1 1.0
OD1 A:ASP189 4.2 33.0 1.0
N A:SER214 4.2 11.2 1.0
CE2 A:TYR228 4.2 12.5 1.0
C A:VAL227 4.3 13.1 1.0
CD1 A:TYR228 4.5 12.1 1.0
CA A:TRP215 4.5 13.5 1.0
C32 A:5SU302 4.5 17.0 1.0
CA A:VAL227 4.6 10.5 1.0
CA A:THR213 4.7 10.7 1.0
C A:SER214 4.7 12.6 1.0
CD2 A:TYR228 4.7 11.9 1.0
O A:HOH402 4.7 29.8 1.0
CB A:THR213 4.7 11.7 1.0
H65 A:5SU302 4.8 16.5 0.0
CG A:TYR228 4.8 11.4 1.0
N A:GLY216 4.8 14.0 1.0
C A:THR213 4.8 12.2 1.0
N A:GLY226 4.9 13.2 1.0
O A:GLY226 5.0 12.9 1.0
CA A:ALA190 5.0 13.1 1.0
H63 A:5SU302 5.0 14.6 0.0

Reference:

J.R.Corte, T.Fang, D.J.P.Pinto, M.J.Orwat, W.Han, A.R.Rendina, J.M.Luettgen, K.A.Rossi, A.Wei, V.Ramamurthy, J.E.Myers Jr., S.Sheriff, R.Narayanan, T.Harper, J.J.Zheng, Y.-X.Li, D.A.Seiffert, R.R.Wexler, M.L.Quan. Orally Bioavailable Pyridine and Pyrimidine-Based Factor Xia Inhibitors: Discovery of the Methyl N-Phenyl Carbamate P2 Prime Group Bioorg.Med.Chem. V. 24 2257 2016.
ISSN: ESSN 1464-3391
PubMed: 27073051
DOI: 10.1016/J.BMC.2016.03.062
Page generated: Fri Jul 26 07:33:34 2024

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