Atomistry » Fluorine » PDB 5qc0-5qor » 5qcm
Atomistry »
  Fluorine »
    PDB 5qc0-5qor »
      5qcm »

Fluorine in PDB 5qcm: Factor Xia in Complex with the Inhibitor Methyl ~{N}-[4-[[(1~{S})-2- [(~{E})-3-[3-Chloranyl-2-Fluoranyl-6-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]-3,4-Dihydro-1~{H}-Isoquinolin-1- Yl]Carbonylamino]Phenyl]Carbamate

Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl ~{N}-[4-[[(1~{S})-2- [(~{E})-3-[3-Chloranyl-2-Fluoranyl-6-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]-3,4-Dihydro-1~{H}-Isoquinolin-1- Yl]Carbonylamino]Phenyl]Carbamate

All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl ~{N}-[4-[[(1~{S})-2- [(~{E})-3-[3-Chloranyl-2-Fluoranyl-6-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]-3,4-Dihydro-1~{H}-Isoquinolin-1- Yl]Carbonylamino]Phenyl]Carbamate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor Methyl ~{N}-[4-[[(1~{S})-2- [(~{E})-3-[3-Chloranyl-2-Fluoranyl-6-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]-3,4-Dihydro-1~{H}-Isoquinolin-1- Yl]Carbonylamino]Phenyl]Carbamate, PDB code: 5qcm was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.83 / 2.20
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 79.100, 79.100, 106.300, 90.00, 90.00, 120.00
R / Rfree (%) 21.5 / 24.4

Other elements in 5qcm:

The structure of Factor Xia in Complex with the Inhibitor Methyl ~{N}-[4-[[(1~{S})-2- [(~{E})-3-[3-Chloranyl-2-Fluoranyl-6-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]-3,4-Dihydro-1~{H}-Isoquinolin-1- Yl]Carbonylamino]Phenyl]Carbamate also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Factor Xia in Complex with the Inhibitor Methyl ~{N}-[4-[[(1~{S})-2- [(~{E})-3-[3-Chloranyl-2-Fluoranyl-6-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]-3,4-Dihydro-1~{H}-Isoquinolin-1- Yl]Carbonylamino]Phenyl]Carbamate (pdb code 5qcm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Factor Xia in Complex with the Inhibitor Methyl ~{N}-[4-[[(1~{S})-2- [(~{E})-3-[3-Chloranyl-2-Fluoranyl-6-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]-3,4-Dihydro-1~{H}-Isoquinolin-1- Yl]Carbonylamino]Phenyl]Carbamate, PDB code: 5qcm:

Fluorine binding site 1 out of 1 in 5qcm

Go back to Fluorine Binding Sites List in 5qcm
Fluorine binding site 1 out of 1 in the Factor Xia in Complex with the Inhibitor Methyl ~{N}-[4-[[(1~{S})-2- [(~{E})-3-[3-Chloranyl-2-Fluoranyl-6-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]-3,4-Dihydro-1~{H}-Isoquinolin-1- Yl]Carbonylamino]Phenyl]Carbamate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Factor Xia in Complex with the Inhibitor Methyl ~{N}-[4-[[(1~{S})-2- [(~{E})-3-[3-Chloranyl-2-Fluoranyl-6-(1,2,3,4-Tetrazol-1-Yl) Phenyl]Prop-2-Enoyl]-3,4-Dihydro-1~{H}-Isoquinolin-1- Yl]Carbonylamino]Phenyl]Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:39.2
occ:1.00
 F17 A:BVJ301 0.0 39.2 1.0
C5 A:BVJ301 1.3 35.5 1.0
C4 A:BVJ301 2.3 37.4 1.0
C6 A:BVJ301 2.4 36.1 1.0
H46 A:BVJ301 2.7 40.4 0.0
C13 A:BVJ301 2.9 37.0 1.0
CL1 A:BVJ301 2.9 37.9 1.0
C14 A:BVJ301 3.0 40.5 1.0
CG2 A:THR213 3.2 17.6 1.0
C A:SER214 3.3 25.0 1.0
O A:SER214 3.3 23.1 1.0
N A:TRP215 3.6 21.9 1.0
C3 A:BVJ301 3.6 37.9 1.0
C7 A:BVJ301 3.6 36.1 1.0
N A:SER214 3.7 23.1 1.0
CA A:TRP215 3.9 21.7 1.0
CB A:SER195 3.9 23.8 1.0
H45 A:BVJ301 3.9 37.1 0.0
C A:THR213 4.0 25.8 1.0
CA A:SER214 4.0 22.5 1.0
C2 A:BVJ301 4.1 36.2 1.0
C15 A:BVJ301 4.2 39.8 1.0
CA A:SER195 4.3 21.6 1.0
C A:TRP215 4.3 24.9 1.0
CB A:THR213 4.4 26.3 1.0
CB A:ALA190 4.4 21.6 1.0
O A:THR213 4.4 25.4 1.0
H43 A:BVJ301 4.5 37.9 0.0
CA A:THR213 4.6 21.1 1.0
O A:HOH436 4.6 32.0 1.0
O A:TRP215 4.6 22.5 1.0
N A:SER195 4.6 21.2 1.0
O16 A:BVJ301 4.6 40.3 1.0
N8 A:BVJ301 4.8 39.2 1.0

Reference:

D.J.P.Pinto, M.J.Orwat, L.M.Smith, M.L.Quan, P.Y.S.Lam, K.A.Rossi, A.Apedo, J.M.Bozarth, Y.Wu, J.J.Zheng, B.Xin, N.Toussaint, P.Stetsko, O.Gudmundsson, B.Maxwell, E.J.Crain, P.C.Wong, Z.Lou, T.W.Harper, S.A.Chacko, J.E.Myers, S.Sheriff, H.Zhang, X.Hou, A.Mathur, D.A.Seiffert, R.R.Wexler, J.M.Luettgen, W.R.Ewing. Discovery of A Parenteral Small Molecule Coagulation Factor Xia Inhibitor Clinical Candidate (Bms-962212). J. Med. Chem. V. 60 9703 2017.
ISSN: ISSN 1520-4804
PubMed: 29077405
DOI: 10.1021/ACS.JMEDCHEM.7B01171
Page generated: Thu Aug 1 13:06:38 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy