Atomistry » Chlorine » PDB 5esg-5f00 » 5exn
Atomistry »
  Chlorine »
    PDB 5esg-5f00 »
      5exn »

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: Sat Dec 12 11:42:16 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy