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Fluorine in PDB 1gj9: Engineering Inhibitors Highly Selective For the S1 Sites of SER190 Trypsin-Like Serine Protease Drug Targets

Enzymatic activity of Engineering Inhibitors Highly Selective For the S1 Sites of SER190 Trypsin-Like Serine Protease Drug Targets

All present enzymatic activity of Engineering Inhibitors Highly Selective For the S1 Sites of SER190 Trypsin-Like Serine Protease Drug Targets:
3.4.21.73;

Protein crystallography data

The structure of Engineering Inhibitors Highly Selective For the S1 Sites of SER190 Trypsin-Like Serine Protease Drug Targets, PDB code: 1gj9 was solved by B.A.Katz, P.A.Sprengeler, C.Luong, E.Verner, J.R.Spencer, J.G.Breitenbucher, H.Hui, D.Mcgee, D.Allen, A.Martelli, R.L.Mackman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 7.00 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 81.610, 50.370, 65.920, 90.00, 113.04, 90.00
R / Rfree (%) 17.8 / 22.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Engineering Inhibitors Highly Selective For the S1 Sites of SER190 Trypsin-Like Serine Protease Drug Targets (pdb code 1gj9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Engineering Inhibitors Highly Selective For the S1 Sites of SER190 Trypsin-Like Serine Protease Drug Targets, PDB code: 1gj9:

Fluorine binding site 1 out of 1 in 1gj9

Go back to Fluorine Binding Sites List in 1gj9
Fluorine binding site 1 out of 1 in the Engineering Inhibitors Highly Selective For the S1 Sites of SER190 Trypsin-Like Serine Protease Drug Targets


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Engineering Inhibitors Highly Selective For the S1 Sites of SER190 Trypsin-Like Serine Protease Drug Targets within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F251

b:8.7
occ:1.00
F2 B:134251 0.0 8.7 1.0
C2 B:134251 1.4 9.7 1.0
HH21 B:134251 2.0 14.0 1.0
C3 B:134251 2.4 5.5 1.0
C1 B:134251 2.5 10.3 1.0
N2 B:134251 2.6 15.9 1.0
HC3 B:134251 2.7 7.5 1.0
HG11 B:VAL213 2.8 9.5 1.0
C7 B:134251 2.9 13.2 1.0
OG B:SER190 3.1 6.5 1.0
O B:TRP215 3.1 9.4 1.0
HG12 B:VAL213 3.4 9.8 1.0
H B:VAL227 3.4 10.6 1.0
HA3 B:GLY226 3.4 12.2 1.0
HG B:SER190 3.4 8.0 1.0
HA2 B:GLY226 3.4 11.9 1.0
HH22 B:134251 3.5 15.0 1.0
CG1 B:VAL213 3.6 9.8 1.0
C4 B:134251 3.6 5.1 1.0
C6 B:134251 3.7 11.5 1.0
C B:TRP215 3.7 5.6 1.0
CA B:GLY226 3.8 8.7 1.0
H B:SER214 3.9 8.2 1.0
HB2 B:SER190 4.0 12.4 1.0
HA3 B:GLY216 4.0 13.8 1.0
N B:VAL227 4.0 10.1 1.0
H B:TRP215 4.0 7.9 1.0
HG13 B:VAL213 4.1 11.2 1.0
N B:TRP215 4.1 7.8 1.0
O B:VAL227 4.1 6.2 1.0
C5 B:134251 4.2 5.5 1.0
CB B:SER190 4.2 11.1 1.0
N1 B:134251 4.2 10.5 1.0
HA B:TRP215 4.2 8.5 1.0
CA B:TRP215 4.2 7.7 1.0
HA B:VAL213 4.3 12.1 1.0
C B:GLY226 4.4 9.7 1.0
N B:SER214 4.4 6.4 1.0
N B:GLY216 4.5 8.3 1.0
C B:SER214 4.6 6.6 1.0
HC6 B:134251 4.6 10.6 1.0
OH B:TYR228 4.6 16.4 1.0
HH11 B:134251 4.7 12.2 1.0
CZ B:TYR228 4.7 12.6 1.0
CA B:GLY216 4.8 10.9 1.0
O B:SER190 4.8 7.2 1.0
CB B:VAL213 4.8 10.9 1.0
N3 B:134251 4.8 11.7 1.0
C B:SER190 4.8 14.7 1.0
HH12 B:134251 4.9 10.8 1.0
CA B:VAL213 4.9 13.1 1.0
H B:SER190 4.9 14.5 1.0
C B:VAL227 4.9 7.5 1.0
HB3 B:SER190 4.9 11.0 1.0
HH B:TYR228 4.9 14.4 1.0
C B:VAL213 5.0 7.5 1.0
CE1 B:TYR228 5.0 12.6 1.0

Reference:

B.A.Katz, P.A.Sprengeler, C.Luong, E.Verner, K.Elrod, M.Kirtley, J.Janc, J.R.Spencer, J.G.Breitenbucher, H.Hui, D.Mcgee, D.Allen, A.Martelli, R.L.Mackman. Engineering Inhibitors Highly Selective For the S1 Sites of SER190 Trypsin-Like Serine Protease Drug Targets. Chem.Biol. V. 8 1107 2001.
ISSN: ISSN 1074-5521
PubMed: 11731301
DOI: 10.1016/S1074-5521(01)00084-9
Page generated: Wed Jul 31 11:25:54 2024

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