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Chlorine in PDB 5paq: Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone

Enzymatic activity of Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone

All present enzymatic activity of Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone:
3.4.21.21;

Protein crystallography data

The structure of Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone, PDB code: 5paq was solved by M.Stihle, A.Mayweg, S.Roever, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.71 / 1.59
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.420, 95.420, 117.850, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 19.4

Other elements in 5paq:

The structure of Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone (pdb code 5paq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone, PDB code: 5paq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5paq

Go back to Chlorine Binding Sites List in 5paq
Chlorine binding site 1 out of 3 in the Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:66.9
occ:1.00
 O A:VAL191 3.7 20.0 1.0
C A:VAL191 3.8 17.9 1.0
O A:HOH470 3.9 43.5 1.0
C A:THR190 4.0 20.4 1.0
N A:VAL191 4.0 19.1 1.0
O A:THR190 4.1 21.5 1.0
O A:HOH434 4.2 25.2 1.0
CA A:VAL191 4.2 19.1 1.0
N A:GLU192 4.3 20.0 1.0
O A:HOH416 4.3 38.4 1.0
O A:PRO189 4.6 19.0 1.0
CA A:GLU192 4.6 19.6 1.0
CA A:THR190 4.7 17.6 1.0
O A:HOH414 4.9 43.7 1.0

Chlorine binding site 2 out of 3 in 5paq

Go back to Chlorine Binding Sites List in 5paq
Chlorine binding site 2 out of 3 in the Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:61.4
occ:1.00
 O B:HOH818 3.4 35.2 1.0
O B:HOH737 3.7 37.0 1.0
N B:GLU454 3.8 18.8 1.0
CA B:SER453 4.0 23.0 1.0
O B:HOH830 4.1 47.3 1.0
CB B:SER453 4.2 23.8 1.0
C B:SER453 4.5 21.4 1.0
CG B:GLU454 4.7 20.9 1.0
CB B:GLU454 4.7 20.2 1.0
CA B:GLU454 4.8 19.8 1.0
O B:HOH717 4.9 34.7 1.0

Chlorine binding site 3 out of 3 in 5paq

Go back to Chlorine Binding Sites List in 5paq
Chlorine binding site 3 out of 3 in the Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(3-Ethoxy-4-Propan-2-Yloxyphenyl)-1- (2-Phenylpyrrolidin-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:60.0
occ:1.00
 NE B:ARG262 3.3 66.3 1.0
O B:HOH773 3.4 30.2 1.0
N B:VAL459 3.5 24.2 1.0
CA B:GLY458 3.7 28.2 0.5
NH1 B:ARG262 3.8 62.8 1.0
O B:HOH887 3.8 57.7 1.0
CA B:GLY458 3.8 29.3 0.5
CZ B:ARG262 3.9 67.8 1.0
C B:GLY458 4.1 24.8 0.5
CG2 B:VAL459 4.1 28.7 1.0
C B:GLY458 4.1 26.9 0.5
CD B:ARG262 4.2 64.6 1.0
CB B:VAL459 4.3 26.1 1.0
CA B:VAL459 4.5 23.7 1.0
CB B:TRP261 4.7 37.9 1.0
N B:GLY458 4.8 28.8 0.5
N B:GLY458 4.8 29.6 0.5

Reference:

A.Mayweg, S.Roever, M.G.Rudolph. Crystal Structure of A Factor Viia Complex To Be Published.
Page generated: Fri Jul 26 15:07:48 2024

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