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:
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: Wed Jul 31 19:15:24 2024
|