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Fluorine in PDB 3hgp: Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography

Enzymatic activity of Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography

All present enzymatic activity of Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography:
3.4.21.36;

Protein crystallography data

The structure of Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography, PDB code: 3hgp was solved by T.Tamada, T.Kinoshita, R.Kuroki, T.Tada, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 0.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.859, 57.049, 74.333, 90.00, 90.00, 90.00
R / Rfree (%) 10.6 / 12.8

Other elements in 3hgp:

The structure of Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography (pdb code 3hgp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography, PDB code: 3hgp:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3hgp

Go back to Fluorine Binding Sites List in 3hgp
Fluorine binding site 1 out of 3 in the Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:3.5
occ:1.00
F36 A:FRW246 0.0 3.5 1.0
C33 A:FRW246 1.3 3.1 1.0
F35 A:FRW246 2.1 3.8 1.0
F34 A:FRW246 2.1 3.6 1.0
HE2 A:HIS57 2.3 3.7 1.0
C31 A:FRW246 2.4 2.7 1.0
OG A:SER195 2.8 2.7 1.0
H21A A:FRW246 2.8 5.4 1.0
N26 A:FRW246 2.9 3.1 1.0
C27 A:FRW246 2.9 3.0 1.0
H27 A:FRW246 2.9 3.6 1.0
NE2 A:HIS57 3.0 3.1 1.0
C24 A:FRW246 3.0 3.4 1.0
HD2 A:HIS57 3.1 3.9 1.0
O25 A:FRW246 3.2 4.5 1.0
HN26 A:FRW246 3.3 3.7 1.0
O A:HOH552 3.3 11.8 1.0
CD2 A:HIS57 3.3 3.3 1.0
O A:HOH576 3.5 17.8 1.0
O32 A:FRW246 3.5 2.8 1.0
C21 A:FRW246 3.6 4.5 1.0
HB2 A:SER195 3.6 3.3 1.0
CB A:SER195 3.7 2.7 1.0
H21 A:FRW246 3.8 5.4 1.0
C20 A:FRW246 3.9 3.9 1.0
HB3 A:SER195 3.9 3.3 1.0
O A:HOH346 4.1 30.2 1.0
CE1 A:HIS57 4.1 3.4 1.0
O A:HOH444 4.2 25.5 1.0
HG3 A:GLN192 4.2 4.5 1.0
O A:HOH625 4.3 35.0 1.0
H A:GLY193 4.4 3.0 1.0
H20 A:FRW246 4.4 4.7 1.0
C28 A:FRW246 4.5 3.2 1.0
HA A:GLN192 4.5 3.5 1.0
HE1 A:HIS57 4.5 4.1 1.0
CG A:HIS57 4.6 3.1 1.0
H28 A:FRW246 4.8 3.9 1.0
C22 A:FRW246 4.9 11.5 1.0
ND1 A:HIS57 5.0 3.4 1.0

Fluorine binding site 2 out of 3 in 3hgp

Go back to Fluorine Binding Sites List in 3hgp
Fluorine binding site 2 out of 3 in the Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:3.6
occ:1.00
F34 A:FRW246 0.0 3.6 1.0
C33 A:FRW246 1.3 3.1 1.0
F35 A:FRW246 2.1 3.8 1.0
F36 A:FRW246 2.1 3.5 1.0
C31 A:FRW246 2.4 2.7 1.0
H27 A:FRW246 2.4 3.6 1.0
H A:GLY193 2.7 3.0 1.0
HA A:GLN192 2.8 3.5 1.0
O32 A:FRW246 2.8 2.8 1.0
HG3 A:GLN192 2.8 4.5 1.0
C27 A:FRW246 2.9 3.0 1.0
HB3 A:GLN192 3.0 4.1 1.0
O A:HOH576 3.1 17.8 1.0
CB A:GLN192 3.4 3.4 1.0
CG A:GLN192 3.4 3.7 1.0
CA A:GLN192 3.4 3.0 1.0
N A:GLY193 3.4 2.5 1.0
HG2 A:GLN192 3.5 4.5 1.0
O25 A:FRW246 3.5 4.5 1.0
O A:HOH346 3.6 30.2 1.0
O A:HOH553 3.6 14.0 1.0
OG A:SER195 3.6 2.7 1.0
N26 A:FRW246 3.7 3.1 1.0
C A:GLN192 3.9 2.9 1.0
C24 A:FRW246 3.9 3.4 1.0
HB2 A:SER195 4.0 3.3 1.0
O A:HOH625 4.0 35.0 1.0
H28 A:FRW246 4.1 3.9 1.0
HE2 A:HIS57 4.1 3.7 1.0
C28 A:FRW246 4.1 3.2 1.0
HB2 A:GLN192 4.3 4.1 1.0
HA2 A:GLY193 4.3 3.4 1.0
HN26 A:FRW246 4.3 3.7 1.0
CB A:SER195 4.4 2.7 1.0
H29 A:FRW246 4.5 5.7 1.0
O A:HOH552 4.5 11.8 1.0
CA A:GLY193 4.5 2.9 1.0
H21A A:FRW246 4.6 5.4 1.0
H A:SER195 4.6 3.2 1.0
N A:GLN192 4.7 2.9 1.0
CD A:GLN192 4.8 4.1 1.0
O A:THR41 4.8 4.5 1.0
C29 A:FRW246 4.9 3.8 1.0
NE2 A:HIS57 4.9 3.1 1.0
O A:HOH648 4.9 15.3 1.0
HB3 A:SER195 5.0 3.3 1.0

Fluorine binding site 3 out of 3 in 3hgp

Go back to Fluorine Binding Sites List in 3hgp
Fluorine binding site 3 out of 3 in the Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By High Resolution Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:3.8
occ:1.00
F35 A:FRW246 0.0 3.8 1.0
C33 A:FRW246 1.3 3.1 1.0
F36 A:FRW246 2.1 3.5 1.0
F34 A:FRW246 2.1 3.6 1.0
HB2 A:SER195 2.3 3.3 1.0
C31 A:FRW246 2.4 2.7 1.0
O32 A:FRW246 2.7 2.8 1.0
OG A:SER195 2.8 2.7 1.0
CB A:SER195 3.0 2.7 1.0
H A:GLY193 3.1 3.0 1.0
HE2 A:HIS57 3.3 3.7 1.0
O A:HOH576 3.3 17.8 1.0
HB3 A:SER195 3.3 3.3 1.0
SG A:CYS42 3.4 3.4 1.0
O A:HOH552 3.5 11.8 1.0
O A:THR41 3.5 4.5 1.0
O A:HOH553 3.6 14.0 1.0
C27 A:FRW246 3.7 3.0 1.0
H27 A:FRW246 3.8 3.6 1.0
HA2 A:GLY193 3.9 3.4 1.0
N A:GLY193 3.9 2.5 1.0
NE2 A:HIS57 3.9 3.1 1.0
H A:SER195 4.0 3.2 1.0
HD2 A:HIS57 4.0 3.9 1.0
HA A:GLN192 4.2 3.5 1.0
CA A:SER195 4.3 2.6 1.0
HA A:CYS42 4.3 3.3 1.0
N26 A:FRW246 4.3 3.1 1.0
CD2 A:HIS57 4.3 3.3 1.0
CA A:GLY193 4.4 2.9 1.0
N A:SER195 4.4 2.7 1.0
SG A:CYS58 4.5 3.7 1.0
HN26 A:FRW246 4.6 3.7 1.0
HH22 A:ARG61 4.6 3.8 0.5
C A:THR41 4.7 3.5 1.0
HB3 A:GLN192 4.7 4.1 1.0
HG1 A:THR41 4.8 8.9 1.0
CB A:CYS42 4.8 3.1 1.0
H28 A:FRW246 4.9 3.9 1.0
C24 A:FRW246 4.9 3.4 1.0
C A:GLN192 4.9 2.9 1.0
HG3 A:GLN192 4.9 4.5 1.0
C A:GLY193 4.9 2.5 1.0
HA A:CYS58 4.9 4.0 1.0
O A:SER195 4.9 2.8 1.0
CA A:GLN192 4.9 3.0 1.0
C28 A:FRW246 4.9 3.2 1.0
HA A:SER195 4.9 3.1 1.0
H21A A:FRW246 4.9 5.4 1.0
CA A:CYS42 5.0 2.7 1.0
O25 A:FRW246 5.0 4.5 1.0
OG1 A:THR41 5.0 5.9 1.0
O A:HOH346 5.0 30.2 1.0

Reference:

T.Tamada, T.Kinoshita, K.Kurihara, M.Adachi, T.Ohhara, K.Imai, R.Kuroki, T.Tada. Combined High-Resolution Neutron and X-Ray Analysis of Inhibited Elastase Confirms the Active-Site Oxyanion Hole But Rules Against A Low-Barrier Hydrogen Bond J.Am.Chem.Soc. V. 131 11033 2009.
ISSN: ISSN 0002-7863
PubMed: 19603802
DOI: 10.1021/JA9028846
Page generated: Sun Dec 13 11:47:49 2020

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