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Fluorine in PDB 4est: Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha, Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution

Enzymatic activity of Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha, Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution

All present enzymatic activity of Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha, Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution:
3.4.21.36;

Protein crystallography data

The structure of Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha, Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution, PDB code: 4est was solved by L.H.Takahashi, R.Radhakrishnan, R.E.Rosenfieldjunior, E.F.Meyerjunior, D.A.Trainor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 7.00 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.240, 58.170, 75.540, 90.00, 90.00, 90.00
R / Rfree (%) 16 / n/a

Other elements in 4est:

The structure of Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha, Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha, Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution (pdb code 4est). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha, Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution, PDB code: 4est:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4est

Go back to Fluorine Binding Sites List in 4est
Fluorine binding site 1 out of 2 in the Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha, Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha, Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F5

b:23.9
occ:1.00
F1 I:FPA5 0.0 23.9 1.0
C1 I:FPA5 1.3 23.1 1.0
F2 I:FPA5 1.9 19.5 1.0
C2 I:FPA5 2.2 19.5 1.0
O1 I:FPA5 2.3 21.5 1.0
C I:VAI4 2.4 19.6 1.0
NE2 E:HIS57 2.8 8.2 1.0
O I:PRO3 2.9 21.8 1.0
OG E:SER195 3.1 21.7 1.0
CA I:VAI4 3.1 21.1 1.0
C I:PRO3 3.1 19.5 1.0
N I:PEA6 3.2 20.1 1.0
CD2 E:HIS57 3.2 10.0 1.0
N I:VAI4 3.2 20.3 1.0
O I:VAI4 3.5 20.1 1.0
CB E:SER195 3.7 6.6 1.0
CE1 E:HIS57 4.0 8.5 1.0
CB I:PRO3 4.1 20.0 1.0
CA I:PRO3 4.2 20.0 1.0
C1 I:PEA6 4.4 19.4 1.0
CG E:HIS57 4.5 4.7 1.0
CB I:VAI4 4.6 19.0 1.0
ND1 E:HIS57 4.9 8.7 1.0

Fluorine binding site 2 out of 2 in 4est

Go back to Fluorine Binding Sites List in 4est
Fluorine binding site 2 out of 2 in the Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha, Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha, Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F5

b:19.5
occ:1.00
F2 I:FPA5 0.0 19.5 1.0
C1 I:FPA5 1.3 23.1 1.0
F1 I:FPA5 1.9 23.9 1.0
C2 I:FPA5 2.0 19.5 1.0
N I:PEA6 2.0 20.1 1.0
C I:VAI4 2.3 19.6 1.0
CA I:VAI4 2.7 21.1 1.0
O I:VAI4 2.8 20.1 1.0
O1 I:FPA5 2.8 21.5 1.0
O I:PRO3 3.1 21.8 1.0
C1 I:PEA6 3.4 19.4 1.0
N I:VAI4 3.4 20.3 1.0
CG E:GLN192 3.6 15.8 1.0
C I:PRO3 3.6 19.5 1.0
OG E:SER195 3.7 21.7 1.0
CA E:GLN192 3.8 4.0 1.0
CB E:GLN192 3.8 8.9 1.0
C2 I:PEA6 3.9 21.2 1.0
N E:GLY193 3.9 4.7 1.0
CB I:VAI4 4.0 19.0 1.0
C E:GLN192 4.3 12.8 1.0
CB E:SER195 4.4 6.6 1.0
NE2 E:HIS57 4.6 8.2 1.0
CG1 I:VAI4 4.6 19.0 1.0
CD E:GLN192 4.7 16.5 1.0

Reference:

L.H.Takahashi, R.Radhakrishnan, R.E.Rosenfieldjunior, E.F.Meyerjunior, D.A.Trainor. Crystal Structure of the Covalent Complex Formed By A Peptidyl Alpha,Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution J.Am.Chem.Soc. V. 111 3368 1989.
ISSN: ISSN 0002-7863
Page generated: Sun Dec 13 12:02:08 2020

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