Chlorine in PDB 5pb4: Human Factor Viia in Complex with 1-[[3-[5-Hydroxy-3-Methyl-4-(1H- Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]-3-Phenylurea at 2.43A

Enzymatic activity of Human Factor Viia in Complex with 1-[[3-[5-Hydroxy-3-Methyl-4-(1H- Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]-3-Phenylurea at 2.43A

All present enzymatic activity of Human Factor Viia in Complex with 1-[[3-[5-Hydroxy-3-Methyl-4-(1H- Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]-3-Phenylurea at 2.43A:
3.4.21.21;

Protein crystallography data

The structure of Human Factor Viia in Complex with 1-[[3-[5-Hydroxy-3-Methyl-4-(1H- Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]-3-Phenylurea at 2.43A, PDB code: 5pb4 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) 47.67 / 2.43
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.345, 95.345, 117.608, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 23

Other elements in 5pb4:

The structure of Human Factor Viia in Complex with 1-[[3-[5-Hydroxy-3-Methyl-4-(1H- Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]-3-Phenylurea at 2.43A also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Factor Viia in Complex with 1-[[3-[5-Hydroxy-3-Methyl-4-(1H- Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]-3-Phenylurea at 2.43A (pdb code 5pb4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Factor Viia in Complex with 1-[[3-[5-Hydroxy-3-Methyl-4-(1H- Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]-3-Phenylurea at 2.43A, PDB code: 5pb4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5pb4

Go back to Chlorine Binding Sites List in 5pb4
Chlorine binding site 1 out of 2 in the Human Factor Viia in Complex with 1-[[3-[5-Hydroxy-3-Methyl-4-(1H- Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]-3-Phenylurea at 2.43A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Factor Viia in Complex with 1-[[3-[5-Hydroxy-3-Methyl-4-(1H- Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]-3-Phenylurea at 2.43A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl503

b:68.5
occ:1.00
 N C:GLU454 3.8 48.7 1.0
CB C:SER453 4.1 49.5 1.0
CA C:SER453 4.1 49.4 1.0
CB C:GLU454 4.5 48.2 1.0
C C:SER453 4.5 49.2 1.0
NH2 C:ARG456 4.6 68.1 1.0
CG C:GLU454 4.7 46.9 1.0
CA C:GLU454 4.7 48.4 1.0
O C:GLU454 4.9 49.3 1.0

Chlorine binding site 2 out of 2 in 5pb4

Go back to Chlorine Binding Sites List in 5pb4
Chlorine binding site 2 out of 2 in the Human Factor Viia in Complex with 1-[[3-[5-Hydroxy-3-Methyl-4-(1H- Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]-3-Phenylurea at 2.43A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Factor Viia in Complex with 1-[[3-[5-Hydroxy-3-Methyl-4-(1H- Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]-3-Phenylurea at 2.43A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl504

b:77.4
occ:1.00
 O C:HOH728 3.5 59.2 1.0
NE C:ARG262 3.7 66.3 1.0
N C:VAL459 3.8 48.3 1.0
NH2 C:ARG262 3.8 68.3 1.0
O C:HOH712 3.9 57.6 1.0
CG2 C:VAL459 4.1 46.9 1.0
CA C:GLY458 4.1 49.3 1.0
CZ C:ARG262 4.2 68.1 1.0
CB C:VAL459 4.4 47.6 1.0
C C:GLY458 4.5 49.1 1.0
CG C:ARG262 4.6 61.6 1.0
CD C:ARG262 4.7 63.5 1.0
CA C:VAL459 4.7 47.7 1.0
CB C:TRP261 4.8 60.6 1.0

Reference:

A.Mayweg, S.Roever, M.G.Rudolph. Crystal Structure of A Factor Viia Complex To Be Published.
Page generated: Fri Jul 26 15:10:57 2024

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