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Chlorine in PDB 4x6o: Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Propanoyl}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-({3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Propanoyl}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-({3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Propanoyl}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-({3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Propanoyl}Amino)-2- Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate, PDB code: 4x6o was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.33 / 2.10
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.700, 78.700, 106.300, 90.00, 90.00, 120.00
R / Rfree (%) 18.5 / 22.8

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-({3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Propanoyl}Amino)-2- Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate (pdb code 4x6o). 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-({3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Propanoyl}Amino)-2- Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate, PDB code: 4x6o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4x6o

Go back to Chlorine Binding Sites List in 4x6o
Chlorine binding site 1 out of 2 in the Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Propanoyl}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-({3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Propanoyl}Amino)-2- Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:20.1
occ:1.00
CL1 A:3Y4301 0.0 20.1 1.0
C2 A:3Y4301 1.7 19.3 1.0
C14 A:3Y4301 2.7 14.8 1.0
C3 A:3Y4301 2.7 19.1 1.0
O A:TRP215 3.5 18.7 1.0
CA A:GLY226 3.5 17.5 1.0
O A:VAL227 3.5 17.4 1.0
N A:VAL227 3.5 15.7 1.0
CG2 A:THR213 3.8 13.0 1.0
CZ A:TYR228 3.8 20.2 1.0
C A:GLY226 3.8 20.2 1.0
CE1 A:TYR228 3.9 17.0 1.0
CB A:ALA190 3.9 16.4 1.0
C5 A:3Y4301 4.0 19.4 1.0
OH A:TYR228 4.0 18.0 1.0
C16 A:3Y4301 4.0 17.5 1.0
N A:SER214 4.1 17.2 1.0
C A:TRP215 4.1 18.9 1.0
N A:TRP215 4.1 15.2 1.0
OD1 A:ASP189 4.2 27.1 1.0
C A:VAL227 4.2 18.2 1.0
CE2 A:TYR228 4.2 14.8 1.0
CD1 A:TYR228 4.4 15.6 1.0
C7 A:3Y4301 4.5 18.8 1.0
CA A:VAL227 4.5 13.8 1.0
CA A:THR213 4.5 15.9 1.0
CA A:TRP215 4.6 15.7 1.0
CB A:THR213 4.7 19.3 1.0
CD2 A:TYR228 4.7 14.5 1.0
C A:SER214 4.7 18.4 1.0
C A:THR213 4.7 19.6 1.0
CG A:TYR228 4.8 15.2 1.0
O A:GLY226 4.8 18.8 1.0
O A:HOH590 4.8 30.4 1.0
N A:GLY226 4.9 17.8 1.0
N A:GLY216 4.9 15.4 1.0
CA A:SER214 4.9 16.9 1.0

Chlorine binding site 2 out of 2 in 4x6o

Go back to Chlorine Binding Sites List in 4x6o
Chlorine binding site 2 out of 2 in the Factor Xia in Complex with the Inhibitor Methyl (4-{4-Chloro-2-[(1S)- 1-({3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Propanoyl}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-({3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Propanoyl}Amino)-2- Phenylethyl]-1H-Imidazol-5-Yl}Phenyl)Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:24.8
occ:1.00
CL2 A:3Y4301 0.0 24.8 1.0
C47 A:3Y4301 1.7 21.3 1.0
N49 A:3Y4301 2.7 19.1 1.0
C46 A:3Y4301 2.8 19.1 1.0
O A:HOH593 3.4 44.0 1.0
C51 A:3Y4301 3.5 20.7 1.0
C50 A:3Y4301 3.5 20.6 1.0
CD A:LYS192 3.7 22.0 1.0
CG A:LYS192 3.7 15.2 1.0
O2 A:EDO304 3.7 27.1 1.0
C43 A:3Y4301 3.8 19.7 1.0
CB A:LYS192 3.8 14.5 1.0
N44 A:3Y4301 3.9 20.0 1.0
CE A:LYS192 4.2 30.4 1.0
O A:HOH531 4.5 44.9 1.0
OH A:TYR143 4.5 26.9 1.0
O A:HOH565 4.6 55.3 1.0
C53 A:3Y4301 4.7 21.4 1.0
C2 A:EDO304 4.8 26.1 1.0
C58 A:3Y4301 4.8 20.0 1.0
CZ A:TYR143 4.8 24.2 1.0
NZ A:LYS192 4.9 43.5 1.0
CA A:LYS192 4.9 15.0 1.0

Reference:

D.J.P.Pinto, J.M.Smallheer, J.R.Corte, E.J.D.Austin, C.Wang, T.Fang, L.M.Smith Ii, K.A.Rossi, A.R.Rendina, J.M.Bozarth, G.Zhang, A.Wei, V.Ramamurthy, S.Sheriff, J.E.Myers Jr., P.E.Morin, J.M.Luettgen, D.A.Seiffert, M.L.Quan, R.R.Wexler. Structure-Based Design of Inhibitors of Coagulation Factor Xia with Novel P1 Moieties Bioorg.Med.Chem.Lett. 2015.
ISSN: ESSN 1464-3405
Page generated: Sat Dec 12 11:19:40 2020

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