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Chlorine in PDB 5pb6: Crystal Structure of Factor Viia in Complex with N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide

Enzymatic activity of Crystal Structure of Factor Viia in Complex with N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide

All present enzymatic activity of Crystal Structure of Factor Viia in Complex with N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide:
3.4.21.21;

Protein crystallography data

The structure of Crystal Structure of Factor Viia in Complex with N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide, PDB code: 5pb6 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) 30.10 / 1.90
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.157, 95.157, 116.458, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 21.1

Other elements in 5pb6:

The structure of Crystal Structure of Factor Viia in Complex with N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide 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 N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide (pdb code 5pb6). 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 N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide, PDB code: 5pb6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5pb6

Go back to Chlorine Binding Sites List in 5pb6
Chlorine binding site 1 out of 3 in the Crystal Structure of Factor Viia in Complex with N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide


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 N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl502

b:61.8
occ:1.00
 O C:HOH690 3.3 36.2 1.0
O C:HOH763 3.4 33.1 1.0
N C:GLU454 3.5 25.8 1.0
CA C:SER453 3.9 26.2 1.0
CB C:SER453 4.1 26.4 1.0
CB C:GLU454 4.2 25.6 1.0
C C:SER453 4.2 26.0 1.0
CG C:GLU454 4.3 24.5 1.0
CA C:GLU454 4.4 25.6 1.0
O C:GLU454 4.8 25.9 1.0
O C:HOH639 4.9 37.4 1.0
O C:ARG452 5.0 26.3 1.0

Chlorine binding site 2 out of 3 in 5pb6

Go back to Chlorine Binding Sites List in 5pb6
Chlorine binding site 2 out of 3 in the Crystal Structure of Factor Viia in Complex with N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide


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 N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl503

b:57.6
occ:1.00
 NE C:ARG262 3.1 39.0 0.5
O C:HOH785 3.6 33.6 1.0
NH1 C:ARG262 3.6 39.1 0.5
N C:VAL459 3.6 27.2 1.0
NE C:ARG262 3.7 38.3 0.5
CZ C:ARG262 3.7 39.0 0.5
CA C:GLY458 3.9 27.9 0.5
CA C:GLY458 3.9 27.9 0.5
NH2 C:ARG262 4.0 38.3 0.5
CG2 C:VAL459 4.0 26.5 1.0
CD C:ARG262 4.0 38.0 0.5
CZ C:ARG262 4.2 38.6 0.5
C C:GLY458 4.3 27.6 0.5
C C:GLY458 4.3 27.6 0.5
CB C:VAL459 4.4 26.8 1.0
CG C:ARG262 4.6 36.8 0.5
CD C:ARG262 4.6 37.7 0.5
CA C:VAL459 4.6 26.9 1.0
CG C:ARG262 4.7 36.9 0.5
CB C:TRP261 4.8 37.6 1.0
NH2 C:ARG262 4.9 39.6 0.5
N C:GLY458 5.0 28.2 0.5
N C:GLY458 5.0 28.1 0.5

Chlorine binding site 3 out of 3 in 5pb6

Go back to Chlorine Binding Sites List in 5pb6
Chlorine binding site 3 out of 3 in the Crystal Structure of Factor Viia in Complex with N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide


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 N-[[3-[5-Hydroxy-4- (1H-Pyrrolo[3,2-C]Pyridin-2-Yl)Pyrazol-1-Yl]Phenyl]Methyl]Pentanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl504

b:23.0
occ:0.50
 CE1 C:HIS309 0.6 24.2 0.5
NE2 C:HIS309 1.0 24.6 0.5
ND1 C:HIS309 1.8 24.4 0.5
CD2 C:HIS309 2.1 24.1 0.5
CG C:HIS309 2.5 23.4 0.5
O C:HOH679 3.1 48.9 1.0
N C:ARG284 3.5 22.2 1.0
O C:HOH820 3.7 59.7 1.0
CD2 C:HIS309 3.8 23.5 0.5
CD C:ARG283 3.8 21.1 1.0
NH1 C:ARG284 3.9 40.8 1.0
CB C:HIS309 3.9 22.3 0.5
CA C:ARG283 3.9 20.9 1.0
CB C:HIS309 4.0 22.4 0.5
CB C:GLN310 4.1 23.0 1.0
CZ C:ARG284 4.1 39.1 1.0
CG C:HIS309 4.2 23.1 0.5
CG C:ARG284 4.2 26.7 1.0
CB C:ARG284 4.3 23.7 1.0
C C:ARG283 4.3 21.4 1.0
CB C:ARG283 4.3 20.9 1.0
N C:GLN310 4.4 22.1 1.0
NH2 C:ARG284 4.5 41.1 1.0
CA C:ARG284 4.5 23.1 1.0
NE2 C:GLN310 4.5 31.4 1.0
O C:HOH816 4.5 54.8 1.0
O C:SER282 4.6 20.4 1.0
O C:HOH859 4.6 51.4 1.0
NE C:ARG284 4.7 35.6 1.0
CG C:ARG283 4.7 21.1 1.0
C C:HIS309 4.8 22.3 1.0
NE C:ARG283 4.8 21.8 1.0
CA C:HIS309 4.8 22.2 0.5
CA C:HIS309 4.8 22.2 0.5
O C:ARG284 4.9 22.1 1.0
CA C:GLN310 4.9 22.5 1.0
CD C:GLN310 5.0 29.9 1.0
NE2 C:HIS309 5.0 24.3 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 15:10:57 2024

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