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Chlorine in PDB 5pam: Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(5-Ethoxy-2-Fluorophenyl)-1-(2- Phenylpyrrolidin-1-Yl)Ethanone

Enzymatic activity of Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(5-Ethoxy-2-Fluorophenyl)-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-(5-Ethoxy-2-Fluorophenyl)-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-(5-Ethoxy-2-Fluorophenyl)-1-(2- Phenylpyrrolidin-1-Yl)Ethanone, PDB code: 5pam 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) 49.63 / 1.60
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 94.740, 94.740, 116.540, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 19

Other elements in 5pam:

The structure of Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(5-Ethoxy-2-Fluorophenyl)-1-(2- Phenylpyrrolidin-1-Yl)Ethanone also contains other interesting chemical elements:

Fluorine (F) 1 atom
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-(5-Ethoxy-2-Fluorophenyl)-1-(2- Phenylpyrrolidin-1-Yl)Ethanone (pdb code 5pam). 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-(5-Ethoxy-2-Fluorophenyl)-1-(2- Phenylpyrrolidin-1-Yl)Ethanone, PDB code: 5pam:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5pam

Go back to Chlorine Binding Sites List in 5pam
Chlorine binding site 1 out of 3 in the Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(5-Ethoxy-2-Fluorophenyl)-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-(5-Ethoxy-2-Fluorophenyl)-1-(2- Phenylpyrrolidin-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:67.9
occ:1.00
 O A:VAL191 3.7 17.1 1.0
C A:VAL191 3.8 16.9 1.0
C A:THR190 4.0 17.6 1.0
N A:VAL191 4.0 15.8 1.0
O A:THR190 4.1 19.9 1.0
CA A:VAL191 4.1 16.8 1.0
O A:HOH414 4.2 41.2 1.0
N A:GLU192 4.3 18.8 1.0
O A:HOH428 4.3 23.1 1.0
O A:PRO189 4.6 17.0 1.0
CA A:GLU192 4.6 17.6 1.0
CA A:THR190 4.7 16.0 1.0

Chlorine binding site 2 out of 3 in 5pam

Go back to Chlorine Binding Sites List in 5pam
Chlorine binding site 2 out of 3 in the Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(5-Ethoxy-2-Fluorophenyl)-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-(5-Ethoxy-2-Fluorophenyl)-1-(2- Phenylpyrrolidin-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:56.3
occ:1.00
 O B:HOH792 3.3 30.5 1.0
O B:HOH752 3.5 31.4 1.0
N B:GLU454 3.6 18.1 1.0
CA B:SER453 3.9 20.6 1.0
CB B:SER453 4.2 21.4 1.0
C B:SER453 4.3 20.6 1.0
CB B:GLU454 4.4 18.5 1.0
CG B:GLU454 4.5 19.4 1.0
CA B:GLU454 4.6 17.2 1.0
O B:HOH728 4.9 28.6 1.0
O B:ARG452 5.0 24.0 1.0

Chlorine binding site 3 out of 3 in 5pam

Go back to Chlorine Binding Sites List in 5pam
Chlorine binding site 3 out of 3 in the Crystal Structure of Factor Viia in Complex with 2-[(1- Aminoisoquinolin-6-Yl)Amino]-2-(5-Ethoxy-2-Fluorophenyl)-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-(5-Ethoxy-2-Fluorophenyl)-1-(2- Phenylpyrrolidin-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:60.3
occ:1.00
 NE B:ARG262 3.3 58.4 1.0
N B:VAL459 3.3 21.7 1.0
O B:HOH763 3.3 31.3 1.0
CA B:GLY458 3.7 24.5 0.5
NH1 B:ARG262 3.7 61.0 1.0
O B:HOH867 3.7 48.8 1.0
CA B:GLY458 3.7 25.4 0.5
CZ B:ARG262 3.9 59.4 1.0
C B:GLY458 4.0 22.3 0.5
CG2 B:VAL459 4.0 25.6 1.0
C B:GLY458 4.0 23.7 0.5
CB B:VAL459 4.2 23.5 1.0
CD B:ARG262 4.2 55.2 1.0
CA B:VAL459 4.3 21.3 1.0
CB B:TRP261 4.7 37.8 1.0
N B:GLY458 4.8 25.1 0.5
N B:GLY458 4.8 25.7 0.5
O B:HOH642 4.9 34.6 1.0

Reference:

A.Mayweg, S.Roever, M.G.Rudolph. Crystal Structure of A Factor Viia Complex To Be Published.
Page generated: Sat Jul 12 07:12:27 2025

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