Atomistry » Fluorine » PDB 16pk-1bw7 » 1b0e
Atomistry »
  Fluorine »
    PDB 16pk-1bw7 »
      1b0e »

Fluorine in PDB 1b0e: Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146

Enzymatic activity of Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146

All present enzymatic activity of Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146:
3.4.21.36;

Protein crystallography data

The structure of Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146, PDB code: 1b0e was solved by H.A.Schreuder, W.A.Metz, N.P.Peet, J.T.Pelton, C.Tardif, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 1.80
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 69.100, 69.100, 51.100, 90.00, 90.00, 120.00
R / Rfree (%) 18 / n/a

Other elements in 1b0e:

The structure of Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146 also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146 (pdb code 1b0e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146, PDB code: 1b0e:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 1b0e

Go back to Fluorine Binding Sites List in 1b0e
Fluorine binding site 1 out of 5 in the Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146


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 Porcine Pancreatic Elastase with Mdl 101,146 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F260

b:19.9
occ:1.00
 F75 A:SEI260 0.0 19.9 1.0
C73 A:SEI260 1.4 21.4 1.0
F76 A:SEI260 2.2 20.4 1.0
C77 A:SEI260 2.2 28.5 1.0
F79 A:SEI260 2.5 27.8 1.0
C71 A:SEI260 2.6 16.6 1.0
F80 A:SEI260 2.7 30.8 1.0
OG A:SER195 2.8 14.1 1.0
CB A:SER195 2.9 10.9 1.0
O A:HOH461 3.1 56.3 1.0
O74 A:SEI260 3.2 17.0 1.0
NE2 A:HIS57 3.2 8.2 1.0
SG A:CYS42 3.3 12.2 1.0
F78 A:SEI260 3.4 26.7 1.0
CD2 A:HIS57 3.4 9.0 1.0
C59 A:SEI260 3.9 13.9 1.0
SG A:CYS58 4.0 13.1 1.0
O A:HOH458 4.0 48.5 1.0
O A:THR41 4.1 14.3 1.0
CA A:SER195 4.3 11.2 1.0
N53 A:SEI260 4.4 15.2 1.0
CE1 A:HIS57 4.4 7.7 1.0
N A:SER195 4.7 11.0 1.0
CG A:HIS57 4.8 9.3 1.0
O A:HOH456 4.9 38.5 1.0
CB A:CYS42 4.9 10.3 1.0
C52 A:SEI260 4.9 16.6 1.0
C A:SER195 4.9 11.4 1.0
N A:GLY193 5.0 11.5 1.0

Fluorine binding site 2 out of 5 in 1b0e

Go back to Fluorine Binding Sites List in 1b0e
Fluorine binding site 2 out of 5 in the Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146


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 Porcine Pancreatic Elastase with Mdl 101,146 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F260

b:20.4
occ:1.00
 F76 A:SEI260 0.0 20.4 1.0
C73 A:SEI260 1.4 21.4 1.0
F75 A:SEI260 2.2 19.9 1.0
C77 A:SEI260 2.3 28.5 1.0
C71 A:SEI260 2.5 16.6 1.0
F80 A:SEI260 2.6 30.8 1.0
F78 A:SEI260 2.8 26.7 1.0
C59 A:SEI260 2.8 13.9 1.0
N53 A:SEI260 2.8 15.2 1.0
NE2 A:HIS57 2.9 8.2 1.0
C52 A:SEI260 2.9 16.6 1.0
OG A:SER195 2.9 14.1 1.0
O A:HOH458 3.0 48.5 1.0
O58 A:SEI260 3.0 15.4 1.0
CD2 A:HIS57 3.2 9.0 1.0
F79 A:SEI260 3.4 27.8 1.0
C47 A:SEI260 3.6 15.4 1.0
O74 A:SEI260 3.6 17.0 1.0
O A:HOH461 3.8 56.3 1.0
C44 A:SEI260 3.8 13.3 1.0
CB A:SER195 3.9 10.9 1.0
O A:HOH397 4.0 35.0 1.0
CE1 A:HIS57 4.1 7.7 1.0
C61 A:SEI260 4.4 12.1 1.0
CG A:HIS57 4.4 9.3 1.0
C46 A:SEI260 4.6 18.7 1.0
ND1 A:HIS57 4.8 12.4 1.0
N54 A:SEI260 4.9 15.1 1.0

Fluorine binding site 3 out of 5 in 1b0e

Go back to Fluorine Binding Sites List in 1b0e
Fluorine binding site 3 out of 5 in the Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F260

b:26.7
occ:1.00
 F78 A:SEI260 0.0 26.7 1.0
C77 A:SEI260 1.3 28.5 1.0
F79 A:SEI260 2.2 27.8 1.0
F80 A:SEI260 2.2 30.8 1.0
C73 A:SEI260 2.3 21.4 1.0
C71 A:SEI260 2.7 16.6 1.0
F76 A:SEI260 2.8 20.4 1.0
C59 A:SEI260 3.2 13.9 1.0
CG A:GLN192 3.2 16.1 1.0
O74 A:SEI260 3.2 17.0 1.0
CB A:GLN192 3.4 14.6 1.0
F75 A:SEI260 3.4 19.9 1.0
O A:HOH397 3.4 35.0 1.0
CA A:GLN192 3.5 12.9 1.0
O58 A:SEI260 3.6 15.4 1.0
N A:GLY193 3.7 11.5 1.0
C A:GLN192 4.1 12.3 1.0
OG A:SER195 4.1 14.1 1.0
N53 A:SEI260 4.1 15.2 1.0
C52 A:SEI260 4.2 16.6 1.0
C61 A:SEI260 4.2 12.1 1.0
O A:HOH403 4.5 42.3 1.0
CD A:GLN192 4.6 21.0 1.0
N A:GLN192 4.7 12.9 1.0
C66 A:SEI260 4.8 15.3 1.0
O A:HOH458 4.8 48.5 1.0
CA A:GLY193 4.8 11.3 1.0

Fluorine binding site 4 out of 5 in 1b0e

Go back to Fluorine Binding Sites List in 1b0e
Fluorine binding site 4 out of 5 in the Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F260

b:27.8
occ:1.00
 F79 A:SEI260 0.0 27.8 1.0
C77 A:SEI260 1.3 28.5 1.0
F80 A:SEI260 2.2 30.8 1.0
F78 A:SEI260 2.2 26.7 1.0
C73 A:SEI260 2.3 21.4 1.0
F75 A:SEI260 2.5 19.9 1.0
O A:HOH403 3.0 42.3 1.0
O74 A:SEI260 3.0 17.0 1.0
C71 A:SEI260 3.0 16.6 1.0
N A:GLY193 3.2 11.5 1.0
O A:THR41 3.3 14.3 1.0
F76 A:SEI260 3.4 20.4 1.0
CA A:GLY193 3.7 11.3 1.0
OG A:SER195 4.1 14.1 1.0
C A:GLN192 4.1 12.3 1.0
C59 A:SEI260 4.2 13.9 1.0
CB A:SER195 4.4 10.9 1.0
CA A:GLN192 4.4 12.9 1.0
SG A:CYS42 4.5 12.2 1.0
O A:HOH461 4.6 56.3 1.0
C A:THR41 4.6 13.1 1.0
C A:GLY193 4.6 11.2 1.0
CB A:GLN192 4.6 14.6 1.0

Fluorine binding site 5 out of 5 in 1b0e

Go back to Fluorine Binding Sites List in 1b0e
Fluorine binding site 5 out of 5 in the Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Porcine Pancreatic Elastase with Mdl 101,146 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F260

b:30.8
occ:1.00
 F80 A:SEI260 0.0 30.8 1.0
C77 A:SEI260 1.4 28.5 1.0
F79 A:SEI260 2.2 27.8 1.0
F78 A:SEI260 2.2 26.7 1.0
C73 A:SEI260 2.4 21.4 1.0
F76 A:SEI260 2.6 20.4 1.0
F75 A:SEI260 2.7 19.9 1.0
O A:HOH461 3.3 56.3 1.0
O A:HOH458 3.3 48.5 1.0
C71 A:SEI260 3.8 16.6 1.0
O A:HOH397 4.0 35.0 1.0
O A:HOH403 4.1 42.3 1.0
O74 A:SEI260 4.4 17.0 1.0
C59 A:SEI260 4.6 13.9 1.0
O58 A:SEI260 4.7 15.4 1.0
OG A:SER195 4.8 14.1 1.0
O A:THR41 4.8 14.3 1.0
CD2 A:HIS57 5.0 9.0 1.0

Reference:

R.J.Cregge, S.L.Durham, R.A.Farr, S.L.Gallion, C.M.Hare, R.V.Hoffman, M.J.Janusz, H.O.Kim, J.R.Koehl, S.Mehdi, W.A.Metz, N.P.Peet, J.T.Pelton, H.A.Schreuder, S.Sunder, C.Tardif. Inhibition of Human Neutrophil Elastase. 4. Design, Synthesis, X-Ray Crystallographic Analysis, and Structure-Activity Relationships For A Series of P2-Modified, Orally Active Peptidyl Pentafluoroethyl Ketones. J.Med.Chem. V. 41 2461 1998.
ISSN: ISSN 0022-2623
PubMed: 9651152
DOI: 10.1021/JM970812E
Page generated: Wed Jul 31 10:50:18 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy