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Fluorine in PDB 1o3o: Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

Enzymatic activity of Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

All present enzymatic activity of Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors:
3.4.21.4;

Protein crystallography data

The structure of Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors, PDB code: 1o3o was solved by B.A.Katz, K.Elrod, E.Verner, R.L.Mackman, C.Luong, W.D.Shrader, M.Sendzik, J.R.Spencer, P.A.Sprengeler, A.Kolesnikov, V.W.Tai, H.C.Hui, J.G.Breitenbucher, D.Allen, J.W.Janc, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 7.00 / 1.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 63.280, 61.800, 69.900, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 20.9

Other elements in 1o3o:

The structure of Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors (pdb code 1o3o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors, PDB code: 1o3o:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1o3o

Go back to Fluorine Binding Sites List in 1o3o
Fluorine binding site 1 out of 6 in the Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:36.2
occ:0.17
 FV' A:785246 0.0 36.2 0.2
C3X A:785246 1.4 34.2 0.2
HC5' A:785246 1.7 32.8 0.3
FX' A:785246 2.2 34.9 0.2
FW' A:785246 2.2 33.1 0.2
O3' A:785246 2.3 34.5 0.5
C5' A:785246 2.7 33.1 0.3
HC4' A:785246 3.1 33.4 0.3
C4' A:785246 3.3 33.3 0.3
C3' A:785246 3.4 32.0 0.5
C6' A:785246 3.8 30.4 0.3
O6' A:785246 4.0 29.3 0.3
HC2' A:785246 4.0 30.0 0.5
HE21 A:GLN192 4.1 29.5 0.4
C2' A:785246 4.2 29.9 0.5
HC4' A:785246 4.3 31.5 0.5
C4' A:785246 4.3 31.1 0.5
HE22 A:GLN192 4.6 29.2 0.4
NE2 A:GLN192 4.6 28.8 0.4
C3' A:785246 4.7 33.8 0.3

Fluorine binding site 2 out of 6 in 1o3o

Go back to Fluorine Binding Sites List in 1o3o
Fluorine binding site 2 out of 6 in the Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:36.8
occ:0.12
 FV' A:785246 0.0 36.8 0.1
C3X A:785246 1.4 36.6 0.1
HC5' A:785246 1.9 29.9 0.5
FX' A:785246 2.2 37.4 0.1
FW' A:785246 2.3 37.3 0.1
O3' A:785246 2.3 36.7 0.3
C5' A:785246 2.8 30.6 0.5
HC4' A:785246 3.1 31.5 0.5
C4' A:785246 3.3 31.1 0.5
C3' A:785246 3.5 33.8 0.3
HD2 A:HIS57 3.7 19.9 1.0
C6' A:785246 3.9 27.4 0.5
H1 A:HOH371 3.9 54.1 1.0
H1 A:HOH383 4.1 32.5 0.8
O A:HOH371 4.1 53.6 1.0
HC2' A:785246 4.1 31.7 0.3
O A:HOH353 4.1 53.7 1.0
O6' A:785246 4.2 21.5 0.5
C2' A:785246 4.3 31.6 0.3
HC4' A:785246 4.3 33.4 0.3
C4' A:785246 4.3 33.3 0.3
H2 A:HOH371 4.4 53.8 1.0
HE2 A:HIS57 4.5 22.1 1.0
H2 A:HOH353 4.6 53.4 1.0
H1 A:HOH353 4.6 53.1 1.0
HG A:SER195 4.6 15.6 0.3
O A:HOH383 4.6 34.0 0.8
C3' A:785246 4.6 32.0 0.5
CD2 A:HIS57 4.7 18.9 1.0
HG A:SER195 4.7 21.9 0.7
HD2 A:PHE41 4.7 12.6 1.0
O A:PHE41 4.8 15.4 1.0
HB2 A:PHE41 4.8 12.7 1.0
HA A:CYS58 4.9 15.7 1.0
SG A:CYS42 5.0 14.0 1.0
NE2 A:HIS57 5.0 22.6 1.0
O A:HIS57 5.0 15.2 1.0

Fluorine binding site 3 out of 6 in 1o3o

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Fluorine binding site 3 out of 6 in the Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:33.1
occ:0.17
 FW' A:785246 0.0 33.1 0.2
C3X A:785246 1.4 34.2 0.2
HC5' A:785246 1.9 32.8 0.3
C5' A:785246 2.1 33.1 0.3
FV' A:785246 2.2 36.2 0.2
FX' A:785246 2.3 34.9 0.2
O3' A:785246 2.4 34.5 0.5
C4' A:785246 2.6 33.3 0.3
C3' A:785246 2.7 32.0 0.5
C6' A:785246 2.8 30.4 0.3
HC4' A:785246 2.9 33.4 0.3
C2' A:785246 3.1 29.9 0.5
HC2' A:785246 3.1 30.0 0.5
O6' A:785246 3.3 29.3 0.3
C4' A:785246 3.5 31.1 0.5
C3' A:785246 3.6 33.8 0.3
C1' A:785246 3.8 30.0 0.3
HC4' A:785246 3.9 31.5 0.5
C2' A:785246 4.1 31.6 0.3
C1' A:785246 4.2 28.3 0.5
C5' A:785246 4.5 30.6 0.5
O3' A:785246 4.5 36.7 0.3
C6' A:785246 4.8 27.4 0.5
C8 A:785246 5.0 27.0 0.3
HE22 A:GLN192 5.0 29.2 0.4

Fluorine binding site 4 out of 6 in 1o3o

Go back to Fluorine Binding Sites List in 1o3o
Fluorine binding site 4 out of 6 in the Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:37.3
occ:0.12
 FW' A:785246 0.0 37.3 0.1
C3X A:785246 1.4 36.6 0.1
FV' A:785246 2.3 36.8 0.1
FX' A:785246 2.3 37.4 0.1
O3' A:785246 2.4 36.7 0.3
HC4' A:785246 2.4 31.5 0.5
C4' A:785246 2.5 31.1 0.5
C5' A:785246 2.6 30.6 0.5
HC5' A:785246 2.6 29.9 0.5
C3' A:785246 2.8 33.8 0.3
C4' A:785246 3.3 33.3 0.3
HC4' A:785246 3.3 33.4 0.3
C3' A:785246 3.4 32.0 0.5
HE22 A:GLN192 3.4 29.2 0.4
C6' A:785246 3.6 27.4 0.5
C2' A:785246 3.6 31.6 0.3
HB2 A:GLN192 3.6 24.4 1.0
H1 A:HOH383 3.8 32.5 0.8
HC2' A:785246 3.8 31.7 0.3
O3' A:785246 4.0 34.5 0.5
NE2 A:GLN192 4.1 28.8 0.4
C2' A:785246 4.1 29.9 0.5
O A:HOH383 4.2 34.0 0.8
C1' A:785246 4.2 28.3 0.5
HE21 A:GLN192 4.3 29.5 0.4
C5' A:785246 4.3 33.1 0.3
O6' A:785246 4.4 21.5 0.5
H A:GLY193 4.4 19.1 1.0
H1 A:HOH322 4.6 49.2 1.0
C1' A:785246 4.6 30.0 0.3
CB A:GLN192 4.7 24.8 1.0
HG A:SER195 4.8 15.6 0.3
C6' A:785246 4.9 30.4 0.3
HB3 A:GLN192 4.9 24.7 1.0
N A:GLY193 5.0 17.1 1.0
HC5' A:785246 5.0 32.8 0.3

Fluorine binding site 5 out of 6 in 1o3o

Go back to Fluorine Binding Sites List in 1o3o
Fluorine binding site 5 out of 6 in the Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:34.9
occ:0.17
 FX' A:785246 0.0 34.9 0.2
HC5' A:785246 1.3 32.8 0.3
C3X A:785246 1.4 34.2 0.2
O6' A:785246 1.8 29.3 0.3
C5' A:785246 1.9 33.1 0.3
C6' A:785246 2.2 30.4 0.3
FV' A:785246 2.2 36.2 0.2
HC2' A:785246 2.2 30.0 0.5
FW' A:785246 2.3 33.1 0.2
O3' A:785246 2.4 34.5 0.5
C2' A:785246 2.9 29.9 0.5
C3' A:785246 3.0 32.0 0.5
C4' A:785246 3.3 33.3 0.3
C1' A:785246 3.6 30.0 0.3
HC4' A:785246 3.8 33.4 0.3
HE22 A:GLN192 3.9 29.2 0.4
HB3 A:GLN192 4.0 24.7 1.0
HE21 A:GLN192 4.1 29.5 0.4
NE2 A:GLN192 4.1 28.8 0.4
C1' A:785246 4.2 28.3 0.5
C4' A:785246 4.3 31.1 0.5
C3' A:785246 4.3 33.8 0.3
C2' A:785246 4.4 31.6 0.3
C8 A:785246 4.5 27.0 0.3
N4 A:785246 4.5 25.2 0.5
N4 A:785246 4.5 26.3 0.3
CD A:GLN192 4.8 29.5 0.4
C8 A:785246 4.8 25.7 0.5
HC4' A:785246 4.8 31.5 0.5
CB A:GLN192 4.9 24.8 1.0
HB2 A:GLN192 5.0 24.4 1.0

Fluorine binding site 6 out of 6 in 1o3o

Go back to Fluorine Binding Sites List in 1o3o
Fluorine binding site 6 out of 6 in the Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F246

b:37.4
occ:0.12
 FX' A:785246 0.0 37.4 0.1
C3X A:785246 1.4 36.6 0.1
HC5' A:785246 1.8 29.9 0.5
H1 A:HOH383 1.9 32.5 0.8
C5' A:785246 2.1 30.6 0.5
FV' A:785246 2.2 36.8 0.1
FW' A:785246 2.3 37.3 0.1
O3' A:785246 2.3 36.7 0.3
C6' A:785246 2.4 27.4 0.5
O A:HOH383 2.4 34.0 0.8
HC2' A:785246 2.4 31.7 0.3
O6' A:785246 2.5 21.5 0.5
HG A:SER195 2.6 15.6 0.3
C3' A:785246 2.8 33.8 0.3
HG A:SER195 2.9 21.9 0.7
C2' A:785246 2.9 31.6 0.3
H2 A:HOH383 3.0 32.1 0.8
C4' A:785246 3.1 31.1 0.5
OG A:SER195 3.1 15.0 0.3
HE2 A:HIS57 3.2 22.1 1.0
HB2 A:SER195 3.3 17.9 0.7
H A:GLY193 3.5 19.1 1.0
C1' A:785246 3.5 28.3 0.5
HC4' A:785246 3.6 31.5 0.5
HN3 A:785246 3.6 24.7 0.3
OG A:SER195 3.7 24.1 0.7
HN3 A:785246 3.7 24.1 0.5
HD2 A:HIS57 3.8 19.9 1.0
HB2 A:SER195 3.8 15.0 0.3
CB A:SER195 3.9 17.2 0.7
CB A:SER195 3.9 14.8 0.3
NE2 A:HIS57 4.0 22.6 1.0
HB2 A:GLN192 4.0 24.4 1.0
C3' A:785246 4.0 32.0 0.5
C4' A:785246 4.0 33.3 0.3
C1' A:785246 4.1 30.0 0.3
HB3 A:SER195 4.2 14.9 0.3
C2' A:785246 4.2 29.9 0.5
HA A:GLN192 4.2 21.8 1.0
HB3 A:SER195 4.3 17.8 0.7
CD2 A:HIS57 4.3 18.9 1.0
N A:GLY193 4.4 17.1 1.0
N3 A:785246 4.4 24.2 0.5
O A:PHE41 4.4 15.4 1.0
C8 A:785246 4.5 25.7 0.5
N3 A:785246 4.5 24.6 0.3
HC4' A:785246 4.5 33.4 0.3
HE22 A:GLN192 4.6 29.2 0.4
H2 A:HOH623 4.6 47.2 1.0
SG A:CYS42 4.6 14.0 1.0
C8 A:785246 4.8 27.0 0.3
HA2 A:GLY193 4.9 17.8 1.0
CB A:GLN192 4.9 24.8 1.0
H A:SER195 4.9 15.8 0.7
H A:SER195 4.9 15.7 0.3
CA A:GLN192 4.9 23.7 1.0
C5' A:785246 5.0 33.1 0.3

Reference:

B.A.Katz, K.Elrod, E.Verner, R.L.Mackman, C.Luong, W.D.Shrader, M.Sendzik, J.R.Spencer, P.A.Sprengeler, A.Kolesnikov, V.W.Tai, H.C.Hui, J.G.Breitenbucher, D.Allen, J.W.Janc. Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors. J.Mol.Biol. V. 329 93 2003.
ISSN: ISSN 0022-2836
PubMed: 12742021
DOI: 10.1016/S0022-2836(03)00399-1
Page generated: Wed Jul 31 12:13:04 2024

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