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

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

All present enzymatic activity of Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By Neutron 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 Neutron Crystallography, PDB code: 3hgn 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) N/A / 1.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.937, 57.464, 75.180, 90.00, 90.00, 90.00
R / Rfree (%) 14.9 / 16.3

Other elements in 3hgn:

The structure of Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By Neutron 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 Neutron Crystallography (pdb code 3hgn). 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 Neutron Crystallography, PDB code: 3hgn:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3hgn

Go back to Fluorine Binding Sites List in 3hgn
Fluorine binding site 1 out of 3 in the Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By Neutron 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 Neutron Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:7.9
occ:1.00
F36 A:FRW246 0.0 7.9 1.0
C33 A:FRW246 1.3 7.8 1.0
F35 A:FRW246 2.1 8.1 1.0
F34 A:FRW246 2.1 8.3 1.0
DE2 A:HIS57 2.3 7.8 1.0
C31 A:FRW246 2.5 5.3 1.0
H21 A:FRW246 2.7 12.8 1.0
OG A:SER195 2.8 5.5 1.0
N26 A:FRW246 2.9 6.3 1.0
C27 A:FRW246 2.9 5.9 1.0
NE2 A:HIS57 3.0 7.0 1.0
H27 A:FRW246 3.0 8.1 1.0
HD2 A:HIS57 3.0 8.2 1.0
C24 A:FRW246 3.0 8.1 1.0
O25 A:FRW246 3.2 8.8 1.0
D1 A:DOD392 3.3 25.6 1.0
CD2 A:HIS57 3.3 7.0 1.0
DN26 A:FRW246 3.4 7.2 1.0
O32 A:FRW246 3.5 5.7 1.0
O A:DOD392 3.6 30.0 1.0
C21 A:FRW246 3.6 9.2 1.0
HB2 A:SER195 3.7 4.8 1.0
CB A:SER195 3.7 5.4 1.0
D1 A:DOD423 3.8 26.7 1.0
C20 A:FRW246 3.9 7.7 1.0
HB3 A:SER195 3.9 5.2 1.0
H21A A:FRW246 4.0 13.3 1.0
CE1 A:HIS57 4.2 7.0 1.0
D2 A:DOD392 4.3 23.1 1.0
C28 A:FRW246 4.4 6.0 1.0
H20 A:FRW246 4.5 6.6 1.0
HG3 A:GLN192 4.5 10.1 1.0
H A:GLY193 4.5 6.1 0.0
D A:GLY193 4.5 3.9 1.0
HE1 A:HIS57 4.6 8.5 1.0
CG A:HIS57 4.6 5.9 1.0
HA A:GLN192 4.6 5.1 1.0
O A:DOD423 4.7 28.9 1.0
H28 A:FRW246 4.8 5.8 1.0
C22 A:FRW246 4.9 15.2 1.0
O A:DOD378 4.9 23.4 1.0
H A:SER195 4.9 5.5 0.0
D A:SER195 4.9 6.8 1.0
H22 A:FRW246 5.0 14.4 1.0
HG2 A:GLN192 5.0 10.5 1.0

Fluorine binding site 2 out of 3 in 3hgn

Go back to Fluorine Binding Sites List in 3hgn
Fluorine binding site 2 out of 3 in the Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By Neutron 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 Neutron Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:8.3
occ:1.00
F34 A:FRW246 0.0 8.3 1.0
C33 A:FRW246 1.4 7.8 1.0
F35 A:FRW246 2.1 8.1 1.0
F36 A:FRW246 2.1 7.9 1.0
C31 A:FRW246 2.4 5.3 1.0
H27 A:FRW246 2.5 8.1 1.0
O32 A:FRW246 2.8 5.7 1.0
C27 A:FRW246 2.9 5.9 1.0
HA A:GLN192 2.9 5.1 1.0
H A:GLY193 2.9 6.1 0.0
D A:GLY193 2.9 3.9 1.0
HG3 A:GLN192 3.0 10.1 1.0
HB3 A:GLN192 3.1 10.2 1.0
HG2 A:GLN192 3.4 10.5 1.0
CG A:GLN192 3.5 9.1 1.0
O25 A:FRW246 3.5 8.8 1.0
O A:DOD378 3.5 23.4 1.0
N A:GLY193 3.6 5.5 1.0
CB A:GLN192 3.6 8.0 1.0
OG A:SER195 3.6 5.5 1.0
CA A:GLN192 3.6 5.6 1.0
N26 A:FRW246 3.7 6.3 1.0
D1 A:DOD423 3.8 26.7 1.0
C24 A:FRW246 3.9 8.1 1.0
D1 A:DOD378 3.9 26.4 1.0
D2 A:DOD378 4.0 20.5 1.0
HB2 A:SER195 4.0 4.8 1.0
H28 A:FRW246 4.0 5.8 1.0
C A:GLN192 4.0 5.4 1.0
DE2 A:HIS57 4.0 7.8 1.0
D1 A:DOD392 4.1 25.6 1.0
C28 A:FRW246 4.1 6.0 1.0
HA2 A:GLY193 4.3 7.3 1.0
CB A:SER195 4.4 5.4 1.0
O A:DOD423 4.4 28.9 1.0
H21 A:FRW246 4.5 12.8 1.0
DN26 A:FRW246 4.5 7.2 1.0
D2 A:DOD423 4.5 21.8 1.0
H A:SER195 4.5 5.5 0.0
D A:SER195 4.5 6.8 1.0
HB2 A:GLN192 4.5 7.5 1.0
CA A:GLY193 4.6 6.0 1.0
H29 A:FRW246 4.6 8.1 1.0
O A:DOD392 4.7 30.0 1.0
CD A:GLN192 4.8 9.8 1.0
N A:GLN192 4.9 6.1 1.0
C29 A:FRW246 4.9 8.1 1.0
HB3 A:SER195 4.9 5.2 1.0
NE2 A:HIS57 5.0 7.0 1.0
O A:THR41 5.0 9.8 1.0

Fluorine binding site 3 out of 3 in 3hgn

Go back to Fluorine Binding Sites List in 3hgn
Fluorine binding site 3 out of 3 in the Structure of Porcine Pancreatic Elastase Complexed with A Potent Peptidyl Inhibitor FR130180 Determined By Neutron 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 Neutron Crystallography within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:8.1
occ:1.00
F35 A:FRW246 0.0 8.1 1.0
C33 A:FRW246 1.3 7.8 1.0
F36 A:FRW246 2.1 7.9 1.0
F34 A:FRW246 2.1 8.3 1.0
C31 A:FRW246 2.4 5.3 1.0
HB2 A:SER195 2.4 4.8 1.0
O32 A:FRW246 2.7 5.7 1.0
OG A:SER195 2.9 5.5 1.0
CB A:SER195 3.0 5.4 1.0
D1 A:DOD392 3.1 25.6 1.0
DE2 A:HIS57 3.1 7.8 1.0
H A:GLY193 3.3 6.1 0.0
D A:GLY193 3.3 3.9 1.0
HB3 A:SER195 3.3 5.2 1.0
O A:DOD378 3.4 23.4 1.0
D2 A:DOD378 3.5 20.5 1.0
SG A:CYS42 3.5 7.0 1.0
O A:THR41 3.6 9.8 1.0
C27 A:FRW246 3.7 5.9 1.0
O A:DOD392 3.8 30.0 1.0
HA2 A:GLY193 3.9 7.3 1.0
H27 A:FRW246 3.9 8.1 1.0
H A:SER195 3.9 5.5 0.0
D A:SER195 3.9 6.8 1.0
NE2 A:HIS57 3.9 7.0 1.0
HD2 A:HIS57 4.0 8.2 1.0
N A:GLY193 4.0 5.5 1.0
D1 A:DOD378 4.2 26.4 1.0
N26 A:FRW246 4.3 6.3 1.0
HA A:GLN192 4.3 5.1 1.0
HA A:CYS42 4.3 3.5 1.0
CA A:SER195 4.3 5.0 1.0
D2 A:DOD392 4.3 23.1 1.0
CD2 A:HIS57 4.3 7.0 1.0
CA A:GLY193 4.5 6.0 1.0
N A:SER195 4.5 5.5 1.0
SG A:CYS58 4.5 8.0 1.0
C A:THR41 4.8 7.3 1.0
H21 A:FRW246 4.8 12.8 1.0
DN26 A:FRW246 4.8 7.2 1.0
HB3 A:GLN192 4.9 10.2 1.0
H28 A:FRW246 4.9 5.8 1.0
C24 A:FRW246 4.9 8.1 1.0
C28 A:FRW246 4.9 6.0 1.0
O25 A:FRW246 4.9 8.8 1.0
HA A:SER195 5.0 3.3 1.0
CB A:CYS42 5.0 6.2 1.0
HA A:CYS58 5.0 7.5 1.0
C A:GLY193 5.0 5.8 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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