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Chlorine in PDB 5pab: Crystal Structure of Factor Viia in Complex with 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea

Enzymatic activity of Crystal Structure of Factor Viia in Complex with 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea

All present enzymatic activity of Crystal Structure of Factor Viia in Complex with 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea:
3.4.21.21;

Protein crystallography data

The structure of Crystal Structure of Factor Viia in Complex with 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea, PDB code: 5pab 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) 24.55 / 1.99
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.217, 95.217, 116.197, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 22

Other elements in 5pab:

The structure of Crystal Structure of Factor Viia in Complex with 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea 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 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea (pdb code 5pab). 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 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea, PDB code: 5pab:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5pab

Go back to Chlorine Binding Sites List in 5pab
Chlorine binding site 1 out of 3 in the Crystal Structure of Factor Viia in Complex with 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea


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 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl302

b:53.3
occ:1.00
 N H:ARG72 3.3 19.2 1.0
CB H:HIS97 3.7 26.7 1.0
ND1 H:HIS97 3.7 43.6 1.0
CZ H:ARG72 3.9 65.5 1.0
CA H:ARG71 3.9 16.3 1.0
CD H:ARG71 3.9 16.4 1.0
NH1 H:ARG72 4.0 70.2 1.0
CB H:ARG72 4.0 27.2 1.0
NH2 H:ARG72 4.0 67.8 1.0
CB H:GLN98 4.0 24.1 1.0
C H:ARG71 4.1 17.4 1.0
CG H:ARG72 4.1 34.0 1.0
CG H:HIS97 4.2 37.2 1.0
CB H:ARG71 4.2 16.3 1.0
CA H:ARG72 4.2 22.7 1.0
N H:GLN98 4.2 18.5 1.0
NE H:ARG72 4.3 55.9 1.0
C H:HIS97 4.6 20.3 1.0
NE2 H:GLN98 4.6 42.9 1.0
CA H:HIS97 4.6 22.9 1.0
O H:ARG72 4.7 17.1 1.0
CG H:ARG71 4.7 16.2 1.0
O H:SER70 4.8 14.9 1.0
CA H:GLN98 4.8 20.6 1.0
CD H:ARG72 4.9 43.6 1.0
N H:HIS97 4.9 20.2 1.0
C H:ARG72 4.9 21.6 1.0
CE1 H:HIS97 4.9 43.9 1.0
O H:HOH583 4.9 41.3 1.0
NE H:ARG71 5.0 16.4 1.0
CD H:GLN98 5.0 37.6 1.0

Chlorine binding site 2 out of 3 in 5pab

Go back to Chlorine Binding Sites List in 5pab
Chlorine binding site 2 out of 3 in the Crystal Structure of Factor Viia in Complex with 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea


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 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl307

b:60.6
occ:0.70
 O H:HOH513 3.3 30.7 1.0
NH2 H:ARG240 3.4 40.4 1.0
NE H:ARG240 3.5 41.9 1.0
CZ H:ARG240 3.9 44.5 1.0
CG H:LYS237 4.2 28.5 1.0
CD H:LYS237 4.6 35.0 1.0
CD H:ARG240 4.6 37.7 1.0
CE H:LYS237 4.7 38.0 1.0
CB H:LYS237 4.9 24.3 1.0
CB H:ARG240 4.9 26.8 1.0
CA H:LYS237 5.0 21.3 1.0

Chlorine binding site 3 out of 3 in 5pab

Go back to Chlorine Binding Sites List in 5pab
Chlorine binding site 3 out of 3 in the Crystal Structure of Factor Viia in Complex with 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea


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 1-[[3-[2-Hydroxy-3- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Phenyl]Phenyl]Methyl]-3-Phenylurea within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl308

b:55.5
occ:1.00
 O H:HOH501 3.4 36.1 1.0
O H:HOH585 3.4 34.8 1.0
N H:GLU242 3.6 20.0 1.0
CA H:SER241 3.9 22.6 1.0
CB H:SER241 4.1 24.4 1.0
C H:SER241 4.3 21.4 1.0
CB H:GLU242 4.5 19.8 1.0
CG H:GLU242 4.6 18.6 1.0
CA H:GLU242 4.7 20.1 1.0
NH2 H:ARG244 4.7 24.3 0.3

Reference:

A.Mayweg, S.Roever, M.G.Rudolph. Crystal Structure of A Factor Viia Complex To Be Published.
Page generated: Sat Jul 12 07:11:35 2025

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