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Fluorine in PDB 1o3n: 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: 1o3n 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 (°) 63.970, 61.760, 69.990, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 19.5

Other elements in 1o3n:

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 1o3n). 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: 1o3n:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1o3n

Go back to Fluorine Binding Sites List in 1o3n
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:41.5
occ:0.01
 FV' A:785246 0.0 41.5 0.0
C3X A:785246 1.4 41.5 0.0
HC5' A:785246 2.0 32.0 0.2
FW' A:785246 2.2 42.2 0.0
FX' A:785246 2.2 42.2 0.0
O3' A:785246 2.3 41.2 0.7
HC4' A:785246 2.9 32.1 0.2
C5' A:785246 2.9 31.8 0.2
C4' A:785246 3.3 31.8 0.2
C3' A:785246 3.5 39.2 0.7
HE21 A:GLN192 3.6 27.7 0.5
HC4' A:785246 4.1 37.8 0.7
NE2 A:GLN192 4.1 26.7 0.5
C6' A:785246 4.1 30.1 0.2
HE22 A:GLN192 4.2 27.5 0.5
C4' A:785246 4.2 37.8 0.7
HC2' A:785246 4.4 36.0 0.7
C2' A:785246 4.4 36.3 0.7
O6' A:785246 4.5 29.2 0.2
C3' A:785246 4.7 31.1 0.2

Fluorine binding site 2 out of 6 in 1o3n

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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:31.1
occ:0.11
 FV' A:785246 0.0 31.1 0.1
C3X A:785246 1.4 31.2 0.1
HC5' A:785246 1.6 36.8 0.7
H2 A:HOH370 2.0 61.5 1.0
O3' A:785246 2.2 31.6 0.2
FW' A:785246 2.3 32.0 0.1
FX' A:785246 2.3 32.0 0.1
C5' A:785246 2.5 37.3 0.7
O A:HOH370 2.7 64.0 1.0
HC4' A:785246 2.9 37.8 0.7
C4' A:785246 3.1 37.8 0.7
C3' A:785246 3.4 31.1 0.2
H1 A:HOH370 3.4 61.8 1.0
HD2 A:HIS57 3.5 21.2 1.0
C6' A:785246 3.7 34.5 0.7
O6' A:785246 3.9 32.9 0.7
H2 A:HOH383 4.0 36.4 0.7
HC2' A:785246 4.1 30.0 0.2
HC4' A:785246 4.1 32.1 0.2
C4' A:785246 4.2 31.8 0.2
H1 A:HOH371 4.2 55.0 1.0
C2' A:785246 4.2 30.2 0.2
O A:HOH353 4.4 50.8 1.0
HE22 A:GLN192 4.4 27.5 0.5
C3' A:785246 4.5 39.2 0.7
CD2 A:HIS57 4.5 20.9 1.0
HE2 A:HIS57 4.5 22.6 1.0
O A:HOH371 4.6 53.4 1.0
H2 A:HOH371 4.6 55.0 1.0
H2 A:HOH353 4.6 50.6 1.0
HG A:SER195 4.7 16.1 0.3
HG3 A:GLN192 4.7 23.1 0.5
O A:HOH383 4.7 38.1 0.7
NE2 A:HIS57 4.9 22.9 1.0
C1' A:785246 4.9 34.3 0.7
H1 A:HOH353 4.9 50.6 1.0
HG A:SER195 4.9 20.6 0.7
O A:HIS57 5.0 15.5 1.0

Fluorine binding site 3 out of 6 in 1o3n

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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:42.2
occ:0.01
 FW' A:785246 0.0 42.2 0.0
C3X A:785246 1.4 41.5 0.0
HC5' A:785246 1.7 32.0 0.2
HE21 A:GLN192 2.2 27.7 0.5
FV' A:785246 2.2 41.5 0.0
C5' A:785246 2.2 31.8 0.2
O3' A:785246 2.3 41.2 0.7
FX' A:785246 2.3 42.2 0.0
NE2 A:GLN192 2.5 26.7 0.5
HE22 A:GLN192 2.9 27.5 0.5
C3' A:785246 2.9 39.2 0.7
C4' A:785246 3.0 31.8 0.2
C6' A:785246 3.0 30.1 0.2
CD A:GLN192 3.1 25.2 0.5
HC4' A:785246 3.1 32.1 0.2
HC2' A:785246 3.2 36.0 0.7
O6' A:785246 3.3 29.2 0.2
OE1 A:GLN192 3.3 25.5 0.5
C2' A:785246 3.4 36.3 0.7
HB2 A:GLN192 3.9 21.7 1.0
C4' A:785246 3.9 37.8 0.7
C3' A:785246 4.1 31.1 0.2
C1' A:785246 4.1 29.1 0.2
CG A:GLN192 4.2 22.9 0.5
HG3 A:GLN192 4.2 23.1 0.5
HC4' A:785246 4.2 37.8 0.7
CB A:GLN192 4.5 21.8 1.0
C2' A:785246 4.6 30.2 0.2
C1' A:785246 4.7 34.3 0.7
FW' A:785246 4.7 32.0 0.1
HB3 A:GLN192 4.8 21.4 1.0

Fluorine binding site 4 out of 6 in 1o3n

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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:32.0
occ:0.11
 FW' A:785246 0.0 32.0 0.1
C3X A:785246 1.4 31.2 0.1
HE22 A:GLN192 2.2 27.5 0.5
FV' A:785246 2.3 31.1 0.1
FX' A:785246 2.3 32.0 0.1
HC4' A:785246 2.3 37.8 0.7
O3' A:785246 2.3 31.6 0.2
HC5' A:785246 2.4 36.8 0.7
C4' A:785246 2.4 37.8 0.7
C5' A:785246 2.5 37.3 0.7
C3' A:785246 2.8 31.1 0.2
HG3 A:GLN192 3.0 23.1 0.5
H2 A:HOH370 3.0 61.5 1.0
HC4' A:785246 3.1 32.1 0.2
C4' A:785246 3.2 31.8 0.2
NE2 A:GLN192 3.2 26.7 0.5
FX' A:785246 3.4 42.2 0.0
O A:HOH370 3.4 64.0 1.0
C3' A:785246 3.5 39.2 0.7
C6' A:785246 3.6 34.5 0.7
H1 A:HOH370 3.7 61.8 1.0
C2' A:785246 3.7 30.2 0.2
HE21 A:GLN192 3.8 27.7 0.5
CG A:GLN192 3.8 22.9 0.5
CD A:GLN192 3.9 25.2 0.5
H2 A:HOH383 4.0 36.4 0.7
HC2' A:785246 4.0 30.0 0.2
HG2 A:GLN192 4.1 23.3 0.5
O3' A:785246 4.1 41.2 0.7
C3X A:785246 4.2 41.5 0.0
C2' A:785246 4.3 36.3 0.7
C5' A:785246 4.3 31.8 0.2
C1' A:785246 4.3 34.3 0.7
O6' A:785246 4.3 32.9 0.7
O A:HOH383 4.5 38.1 0.7
H1 A:HOH322 4.7 50.4 1.0
C1' A:785246 4.7 29.1 0.2
FW' A:785246 4.7 42.2 0.0
H A:GLY193 4.9 18.6 1.0
HC5' A:785246 4.9 32.0 0.2
C6' A:785246 5.0 30.1 0.2

Fluorine binding site 5 out of 6 in 1o3n

Go back to Fluorine Binding Sites List in 1o3n
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:42.2
occ:0.01
 FX' A:785246 0.0 42.2 0.0
C3X A:785246 1.4 41.5 0.0
HC4' A:785246 1.9 32.1 0.2
HE21 A:GLN192 2.2 27.7 0.5
FV' A:785246 2.2 41.5 0.0
HE22 A:GLN192 2.3 27.5 0.5
FW' A:785246 2.3 42.2 0.0
O3' A:785246 2.3 41.2 0.7
NE2 A:GLN192 2.5 26.7 0.5
C4' A:785246 2.5 31.8 0.2
HC4' A:785246 2.7 37.8 0.7
HC5' A:785246 2.7 32.0 0.2
C3' A:785246 2.9 39.2 0.7
C5' A:785246 2.9 31.8 0.2
C4' A:785246 3.1 37.8 0.7
FW' A:785246 3.4 32.0 0.1
C3' A:785246 3.6 31.1 0.2
CD A:GLN192 3.7 25.2 0.5
O3' A:785246 4.0 31.6 0.2
C2' A:785246 4.1 36.3 0.7
C6' A:785246 4.2 30.1 0.2
C3X A:785246 4.3 31.2 0.1
C5' A:785246 4.3 37.3 0.7
HG3 A:GLN192 4.4 23.1 0.5
OE1 A:GLN192 4.4 25.5 0.5
HC2' A:785246 4.5 36.0 0.7
CG A:GLN192 4.7 22.9 0.5
C2' A:785246 4.7 30.2 0.2
HC5' A:785246 4.9 36.8 0.7
C1' A:785246 5.0 29.1 0.2

Fluorine binding site 6 out of 6 in 1o3n

Go back to Fluorine Binding Sites List in 1o3n
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:32.0
occ:0.11
 FX' A:785246 0.0 32.0 0.1
C3X A:785246 1.4 31.2 0.1
HC5' A:785246 1.7 36.8 0.7
H2 A:HOH383 1.9 36.4 0.7
C5' A:785246 2.0 37.3 0.7
H2 A:HOH370 2.0 61.5 1.0
FV' A:785246 2.3 31.1 0.1
FW' A:785246 2.3 32.0 0.1
O3' A:785246 2.3 31.6 0.2
C6' A:785246 2.3 34.5 0.7
O6' A:785246 2.4 32.9 0.7
O A:HOH383 2.5 38.1 0.7
HC2' A:785246 2.7 30.0 0.2
O A:HOH370 2.8 64.0 1.0
C3' A:785246 2.8 31.1 0.2
H1 A:HOH370 2.9 61.8 1.0
HG3 A:GLN192 2.9 23.1 0.5
HG A:SER195 3.0 16.1 0.3
C2' A:785246 3.0 30.2 0.2
C4' A:785246 3.1 37.8 0.7
H1 A:HOH383 3.2 36.3 0.7
HG A:SER195 3.3 20.6 0.7
OG A:SER195 3.5 14.6 0.3
C1' A:785246 3.5 34.3 0.7
HE2 A:HIS57 3.5 22.6 1.0
H A:GLY193 3.5 18.6 1.0
HC4' A:785246 3.5 37.8 0.7
HE22 A:GLN192 3.7 27.5 0.5
HB2 A:SER195 3.8 17.3 0.7
HN3 A:785246 3.8 24.2 0.2
HN3 A:785246 3.8 25.8 0.7
CG A:GLN192 4.0 22.9 0.5
C4' A:785246 4.0 31.8 0.2
C3' A:785246 4.0 39.2 0.7
HD2 A:HIS57 4.0 21.2 1.0
HA A:GLN192 4.1 20.4 1.0
OG A:SER195 4.1 20.8 0.7
C2' A:785246 4.2 36.3 0.7
HG2 A:GLN192 4.2 23.3 0.5
C1' A:785246 4.2 29.1 0.2
NE2 A:HIS57 4.3 22.9 1.0
HB2 A:SER195 4.4 14.4 0.3
HC4' A:785246 4.4 32.1 0.2
N A:GLY193 4.4 17.9 1.0
CB A:SER195 4.4 17.0 0.7
C8 A:785246 4.4 29.1 0.7
N3 A:785246 4.5 25.4 0.7
CB A:SER195 4.5 14.4 0.3
CD2 A:HIS57 4.6 20.9 1.0
NE2 A:GLN192 4.6 26.7 0.5
N3 A:785246 4.6 24.4 0.2
O A:PHE41 4.7 15.7 1.0
CA A:GLN192 4.8 20.8 1.0
HB3 A:SER195 4.8 17.3 0.7
CD A:GLN192 4.8 25.2 0.5
CB A:GLN192 4.9 21.8 1.0
C8 A:785246 4.9 26.7 0.2
HB3 A:SER195 4.9 14.2 0.3
HB2 A:GLN192 5.0 21.7 1.0
HA2 A:GLY193 5.0 17.9 1.0
C5' A:785246 5.0 31.8 0.2

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 12:12:50 2024

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