Atomistry » Chlorine » PDB 5ti4-5tr9 » 5tks
Atomistry »
  Chlorine »
    PDB 5ti4-5tr9 »
      5tks »

Chlorine in PDB 5tks: Factor Xia in Complex with the Inhibitor ((15S)-18-Chloro- 15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2- Propenoyl)Amino)-17,19- Diazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,16(19)-Pentaen-5- Yl)Carbamate

Enzymatic activity of Factor Xia in Complex with the Inhibitor ((15S)-18-Chloro- 15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2- Propenoyl)Amino)-17,19- Diazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,16(19)-Pentaen-5- Yl)Carbamate

All present enzymatic activity of Factor Xia in Complex with the Inhibitor ((15S)-18-Chloro- 15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2- Propenoyl)Amino)-17,19- Diazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,16(19)-Pentaen-5- Yl)Carbamate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor ((15S)-18-Chloro- 15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2- Propenoyl)Amino)-17,19- Diazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,16(19)-Pentaen-5- Yl)Carbamate, PDB code: 5tks was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.69 / 1.55
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.800, 78.800, 106.000, 90.00, 90.00, 120.00
R / Rfree (%) 16 / 17.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor ((15S)-18-Chloro- 15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2- Propenoyl)Amino)-17,19- Diazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,16(19)-Pentaen-5- Yl)Carbamate (pdb code 5tks). 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 ((15S)-18-Chloro- 15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2- Propenoyl)Amino)-17,19- Diazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,16(19)-Pentaen-5- Yl)Carbamate, PDB code: 5tks:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5tks

Go back to Chlorine Binding Sites List in 5tks
Chlorine binding site 1 out of 2 in the Factor Xia in Complex with the Inhibitor ((15S)-18-Chloro- 15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2- Propenoyl)Amino)-17,19- Diazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,16(19)-Pentaen-5- Yl)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 ((15S)-18-Chloro- 15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2- Propenoyl)Amino)-17,19- Diazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,16(19)-Pentaen-5- Yl)Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:15.7
occ:1.00
 CL1 A:7DL301 0.0 15.7 1.0
C5 A:7DL301 1.7 15.7 1.0
C4 A:7DL301 2.7 16.6 1.0
C6 A:7DL301 2.7 14.5 1.0
H44 A:7DL301 2.8 16.9 1.0
H45 A:7DL301 2.8 13.4 1.0
HG23 A:THR213 2.9 15.0 1.0
HB3 A:ALA190 2.9 9.8 1.0
HA3 A:GLY226 3.0 12.6 1.0
H A:VAL227 3.1 14.6 1.0
H A:SER214 3.3 14.3 1.0
HH A:TYR228 3.4 14.6 1.0
HA2 A:GLY226 3.5 14.7 1.0
O A:TRP215 3.5 12.2 1.0
O A:VAL227 3.6 12.1 1.0
CA A:GLY226 3.6 12.7 1.0
N A:VAL227 3.7 11.8 1.0
H A:TRP215 3.7 10.0 1.0
HG22 A:THR213 3.8 10.5 1.0
CG2 A:THR213 3.8 12.4 1.0
CZ A:TYR228 3.9 13.2 1.0
CB A:ALA190 3.9 13.5 1.0
HA A:THR213 3.9 9.2 1.0
CE1 A:TYR228 4.0 12.2 1.0
C A:GLY226 4.0 13.8 1.0
C3 A:7DL301 4.0 14.9 1.0
N A:TRP215 4.0 11.5 1.0
C7 A:7DL301 4.0 14.1 1.0
C A:TRP215 4.0 13.3 1.0
HB2 A:ALA190 4.0 14.0 1.0
OH A:TYR228 4.1 15.8 1.0
N A:SER214 4.1 11.2 1.0
OD1 A:ASP189 4.1 19.8 1.0
HE1 A:TYR228 4.1 13.8 1.0
H A:ALA190 4.2 14.9 1.0
CE2 A:TYR228 4.2 13.1 1.0
C A:VAL227 4.3 13.0 1.0
HB1 A:ALA190 4.3 14.4 1.0
HG21 A:THR213 4.4 10.8 1.0
CA A:TRP215 4.4 12.1 1.0
C8 A:7DL301 4.5 14.2 1.0
CD1 A:TYR228 4.5 12.8 1.0
HA A:TRP215 4.5 11.8 1.0
C A:SER214 4.6 12.2 1.0
CA A:VAL227 4.6 11.3 1.0
CA A:THR213 4.7 9.9 1.0
HE2 A:TYR228 4.7 11.4 1.0
HA3 A:GLY216 4.7 12.6 1.0
CB A:THR213 4.8 12.9 1.0
CD2 A:TYR228 4.8 13.3 1.0
N A:GLY216 4.8 12.6 1.0
H43 A:7DL301 4.8 17.4 1.0
C A:THR213 4.8 13.1 1.0
O A:HOH415 4.8 22.0 1.0
CG A:TYR228 4.9 12.6 1.0
CA A:SER214 4.9 10.1 1.0
CA A:ALA190 5.0 13.4 1.0
N A:ALA190 5.0 14.1 1.0
O A:GLY226 5.0 13.8 1.0
N A:GLY226 5.0 13.6 1.0
HD1 A:TYR228 5.0 14.0 1.0

Chlorine binding site 2 out of 2 in 5tks

Go back to Chlorine Binding Sites List in 5tks
Chlorine binding site 2 out of 2 in the Factor Xia in Complex with the Inhibitor ((15S)-18-Chloro- 15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2- Propenoyl)Amino)-17,19- Diazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,16(19)-Pentaen-5- Yl)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 ((15S)-18-Chloro- 15-(((2E)- 3-(5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl)-2- Propenoyl)Amino)-17,19- Diazatricyclo[14.2.1.0~2,7~]Nonadeca-1(18),2,4,6,16(19)-Pentaen-5- Yl)Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:17.6
occ:1.00
 CL2 A:7DL301 0.0 17.6 1.0
C29 A:7DL301 1.7 14.9 1.0
N28 A:7DL301 2.7 14.7 1.0
C30 A:7DL301 2.8 14.5 1.0
HD3 A:LYS192 2.9 16.6 0.5
H56 A:7DL301 2.9 17.0 1.0
HD3 A:LYS192 3.0 21.9 0.5
HB3 A:LYS192 3.0 14.8 1.0
HZ3 A:LYS192 3.1 26.9 0.5
HG2 A:LYS192 3.1 15.8 0.5
HG2 A:LYS192 3.2 15.8 0.5
H53 A:7DL301 3.2 16.2 1.0
C22 A:7DL301 3.4 14.4 1.0
HZ2 A:LYS192 3.4 26.6 0.5
O A:HOH544 3.5 40.2 1.0
C23 A:7DL301 3.6 16.7 1.0
CD A:LYS192 3.7 16.7 0.5
NZ A:LYS192 3.7 26.7 0.5
CG A:LYS192 3.7 16.1 1.0
H68 A:7DL301 3.7 17.4 1.0
CD A:LYS192 3.7 21.9 0.5
O2 A:EDO303 3.8 23.2 1.0
CB A:LYS192 3.8 14.9 1.0
C20 A:7DL301 3.8 13.8 1.0
C1 A:EDO309 3.9 53.2 1.0
N31 A:7DL301 3.9 14.7 1.0
C2 A:EDO309 3.9 53.0 1.0
HE2 A:LYS192 3.9 15.4 0.5
O2 A:EDO310 4.1 56.3 1.0
O A:HOH454 4.2 39.2 1.0
HZ3 A:LYS192 4.3 19.4 0.5
CE A:LYS192 4.3 16.3 0.5
CE A:LYS192 4.4 23.3 0.5
O A:HOH470 4.5 40.7 1.0
C1 A:EDO310 4.5 57.4 1.0
HB2 A:LYS192 4.5 13.6 1.0
C27 A:7DL301 4.5 14.5 1.0
H67 A:7DL301 4.5 17.8 1.0
HZ1 A:LYS192 4.5 27.1 0.5
HD2 A:LYS192 4.5 17.3 0.5
OH A:TYR143 4.6 22.3 1.0
C37 A:7DL301 4.6 16.8 1.0
HD2 A:LYS192 4.6 22.4 0.5
O2 A:EDO309 4.7 53.1 1.0
HA A:LYS192 4.7 9.6 1.0
HH A:TYR143 4.7 23.4 1.0
H60 A:7DL301 4.7 15.2 1.0
C24 A:7DL301 4.7 19.2 1.0
HG3 A:LYS192 4.7 15.1 0.5
HG3 A:LYS192 4.8 15.2 0.5
CA A:LYS192 4.8 13.2 1.0
NZ A:LYS192 4.9 19.7 0.5
HE2 A:TYR143 4.9 18.6 1.0
CZ A:TYR143 4.9 20.9 1.0
C2 A:EDO310 4.9 55.1 1.0

Reference:

J.R.Corte, T.Fang, H.Osuna, D.J.Pinto, K.A.Rossi, J.E.Myers, S.Sheriff, Z.Lou, J.J.Zheng, T.W.Harper, J.M.Bozarth, Y.Wu, J.M.Luettgen, D.A.Seiffert, C.P.Decicco, R.R.Wexler, M.L.Quan. Structure-Based Design of Macrocyclic Factor Xia Inhibitors: Discovery of the Macrocyclic Amide Linker. J. Med. Chem. V. 60 1060 2017.
ISSN: ISSN 1520-4804
PubMed: 28085275
DOI: 10.1021/ACS.JMEDCHEM.6B01460
Page generated: Sat Jul 12 08:58:02 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy