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Fluorine in PDB 2og8: Crystal Structure of Aminoquinazoline 36 Bound to Lck

Enzymatic activity of Crystal Structure of Aminoquinazoline 36 Bound to Lck

All present enzymatic activity of Crystal Structure of Aminoquinazoline 36 Bound to Lck:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Aminoquinazoline 36 Bound to Lck, PDB code: 2og8 was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.690, 80.070, 132.060, 90.00, 90.00, 90.00
R / Rfree (%) 24.7 / 30

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Aminoquinazoline 36 Bound to Lck (pdb code 2og8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Aminoquinazoline 36 Bound to Lck, PDB code: 2og8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2og8

Go back to Fluorine Binding Sites List in 2og8
Fluorine binding site 1 out of 6 in the Crystal Structure of Aminoquinazoline 36 Bound to Lck


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Aminoquinazoline 36 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:32.3
occ:1.00
 F1 A:1N8501 0.0 32.3 1.0
C21 A:1N8501 1.3 29.3 1.0
F3 A:1N8501 2.1 33.9 1.0
F2 A:1N8501 2.1 27.1 1.0
C17 A:1N8501 2.5 27.8 1.0
C16 A:1N8501 2.9 25.6 1.0
O A:VAL301 3.5 19.3 1.0
C18 A:1N8501 3.7 25.9 1.0
CD2 A:LEU300 3.9 9.8 1.0
CG A:MET292 4.0 20.1 1.0
CB A:LEU300 4.1 14.3 1.0
CG1 A:VAL301 4.2 11.7 1.0
C15 A:1N8501 4.3 23.2 1.0
O A:LEU295 4.3 22.6 1.0
CG A:LEU300 4.3 15.9 1.0
CE A:MET292 4.6 15.3 1.0
O A:ILE380 4.6 13.3 1.0
C A:VAL301 4.6 18.1 1.0
N A:VAL301 4.7 15.7 1.0
CB A:MET292 4.7 17.5 1.0
CB A:LEU295 4.8 20.9 1.0
CA A:MET292 4.8 18.8 1.0
SD A:MET292 4.9 18.0 1.0
C A:LEU300 4.9 17.2 1.0
C19 A:1N8501 4.9 24.7 1.0
CA A:LEU300 5.0 16.5 1.0

Fluorine binding site 2 out of 6 in 2og8

Go back to Fluorine Binding Sites List in 2og8
Fluorine binding site 2 out of 6 in the Crystal Structure of Aminoquinazoline 36 Bound to Lck


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Aminoquinazoline 36 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:27.1
occ:1.00
 F2 A:1N8501 0.0 27.1 1.0
C21 A:1N8501 1.3 29.3 1.0
F1 A:1N8501 2.1 32.3 1.0
F3 A:1N8501 2.1 33.9 1.0
C17 A:1N8501 2.4 27.8 1.0
C18 A:1N8501 3.3 25.9 1.0
C16 A:1N8501 3.3 25.6 1.0
CD2 A:LEU300 3.5 9.8 1.0
CG A:LEU300 3.6 15.9 1.0
O A:ILE380 3.7 13.3 1.0
CB A:LEU300 4.1 14.3 1.0
C A:ILE380 4.3 15.8 1.0
CG2 A:ILE380 4.5 18.2 1.0
CA A:ALA381 4.5 16.6 1.0
C19 A:1N8501 4.5 24.7 1.0
C15 A:1N8501 4.5 23.2 1.0
N A:ALA381 4.7 16.8 1.0
CD1 A:ILE355 4.8 14.6 1.0
CG1 A:VAL301 4.8 11.7 1.0
CA A:LEU300 4.9 16.5 1.0
CB A:ILE380 4.9 16.7 1.0
N A:VAL301 5.0 15.7 1.0
O A:VAL301 5.0 19.3 1.0
CD1 A:LEU300 5.0 13.2 1.0

Fluorine binding site 3 out of 6 in 2og8

Go back to Fluorine Binding Sites List in 2og8
Fluorine binding site 3 out of 6 in the Crystal Structure of Aminoquinazoline 36 Bound to Lck


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Aminoquinazoline 36 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:33.9
occ:1.00
 F3 A:1N8501 0.0 33.9 1.0
C21 A:1N8501 1.3 29.3 1.0
F1 A:1N8501 2.1 32.3 1.0
F2 A:1N8501 2.1 27.1 1.0
C17 A:1N8501 2.4 27.8 1.0
C18 A:1N8501 2.9 25.9 1.0
CD1 A:LEU295 3.4 22.1 1.0
C16 A:1N8501 3.6 25.6 1.0
CD2 A:LEU300 3.6 9.8 1.0
CB A:LEU295 3.8 20.9 1.0
CG A:LEU295 4.2 22.1 1.0
C19 A:1N8501 4.2 24.7 1.0
CG A:LEU300 4.5 15.9 1.0
O A:LEU295 4.5 22.6 1.0
C15 A:1N8501 4.7 23.2 1.0
CG A:MET292 4.8 20.1 1.0
CE2 A:TYR360 4.8 17.1 1.0
CG A:LEU291 4.9 22.3 1.0
CB A:LEU300 4.9 14.3 1.0
O A:LEU291 4.9 18.8 1.0
CD2 A:LEU291 5.0 24.4 1.0
C20 A:1N8501 5.0 25.2 1.0

Fluorine binding site 4 out of 6 in 2og8

Go back to Fluorine Binding Sites List in 2og8
Fluorine binding site 4 out of 6 in the Crystal Structure of Aminoquinazoline 36 Bound to Lck


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Aminoquinazoline 36 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:34.0
occ:1.00
 F1 B:1N8502 0.0 34.0 1.0
C21 B:1N8502 1.3 33.9 1.0
F3 B:1N8502 2.1 35.1 1.0
F2 B:1N8502 2.1 37.0 1.0
C17 B:1N8502 2.4 32.2 1.0
C16 B:1N8502 2.9 29.2 1.0
O B:HOH522 3.6 30.0 1.0
CD2 B:LEU300 3.6 15.3 1.0
C18 B:1N8502 3.7 30.2 1.0
CB B:LEU300 3.7 16.0 1.0
CG B:LEU300 3.8 15.4 1.0
O B:VAL301 4.0 19.6 1.0
CG1 B:VAL301 4.0 14.7 1.0
O B:ILE380 4.2 17.1 1.0
C15 B:1N8502 4.3 26.2 1.0
N B:VAL301 4.4 18.4 1.0
CG B:MET292 4.6 19.3 1.0
CA B:LEU300 4.6 18.8 1.0
O B:LEU295 4.6 20.6 1.0
C B:LEU300 4.7 18.8 1.0
CE B:MET292 4.8 13.8 1.0
C19 B:1N8502 4.9 30.8 1.0
C B:VAL301 4.9 19.5 1.0
CB B:LEU295 4.9 19.6 1.0

Fluorine binding site 5 out of 6 in 2og8

Go back to Fluorine Binding Sites List in 2og8
Fluorine binding site 5 out of 6 in the Crystal Structure of Aminoquinazoline 36 Bound to Lck


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Aminoquinazoline 36 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:37.0
occ:1.00
 F2 B:1N8502 0.0 37.0 1.0
C21 B:1N8502 1.3 33.9 1.0
F3 B:1N8502 2.1 35.1 1.0
F1 B:1N8502 2.1 34.0 1.0
C17 B:1N8502 2.4 32.2 1.0
C18 B:1N8502 2.8 30.2 1.0
CD2 B:LEU300 3.4 15.3 1.0
CD1 B:LEU295 3.4 20.7 1.0
C16 B:1N8502 3.7 29.2 1.0
CB B:LEU295 4.1 19.6 1.0
CG B:LEU300 4.1 15.4 1.0
C19 B:1N8502 4.2 30.8 1.0
CE2 B:TYR360 4.3 26.2 1.0
CG B:LEU295 4.4 19.7 1.0
CB B:LEU300 4.7 16.0 1.0
CD1 B:ILE355 4.7 15.4 1.0
CZ B:TYR360 4.7 26.1 1.0
OH B:TYR360 4.8 22.9 1.0
C15 B:1N8502 4.8 26.2 1.0
CD2 B:TYR360 4.9 27.2 1.0
O B:HOH522 4.9 30.0 1.0
O B:LEU295 4.9 20.6 1.0

Fluorine binding site 6 out of 6 in 2og8

Go back to Fluorine Binding Sites List in 2og8
Fluorine binding site 6 out of 6 in the Crystal Structure of Aminoquinazoline 36 Bound to Lck


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Aminoquinazoline 36 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:35.1
occ:1.00
 F3 B:1N8502 0.0 35.1 1.0
C21 B:1N8502 1.3 33.9 1.0
F2 B:1N8502 2.1 37.0 1.0
F1 B:1N8502 2.1 34.0 1.0
C17 B:1N8502 2.4 32.2 1.0
C18 B:1N8502 3.2 30.2 1.0
C16 B:1N8502 3.3 29.2 1.0
O B:ILE380 3.7 17.1 1.0
CG B:LEU300 3.8 15.4 1.0
CG2 B:ILE380 3.8 13.9 1.0
CD2 B:LEU300 3.9 15.3 1.0
CA B:ALA381 4.0 17.7 1.0
C B:ILE380 4.0 18.5 1.0
N B:ALA381 4.1 18.7 1.0
CB B:LEU300 4.3 16.0 1.0
C B:ALA381 4.3 19.6 1.0
CB B:ILE380 4.4 14.6 1.0
C19 B:1N8502 4.5 30.8 1.0
C15 B:1N8502 4.5 26.2 1.0
N B:ASP382 4.7 22.3 1.0
CD1 B:ILE355 4.7 15.4 1.0
O B:ALA381 4.8 19.2 1.0
CD2 B:HIS362 4.9 21.3 1.0
CG1 B:VAL301 4.9 14.7 1.0
NE2 B:HIS362 4.9 22.1 1.0
CA B:ILE380 4.9 16.6 1.0
C20 B:1N8502 5.0 28.4 1.0

Reference:

E.F.Dimauro, J.Newcomb, J.J.Nunes, J.E.Bemis, C.Boucher, J.L.Buchanan, W.H.Buckner, V.J.Cee, L.Chai, H.L.Deak, L.F.Epstein, T.Faust, P.Gallant, S.D.Geuns-Meyer, A.Gore, Y.Gu, B.Henkle, B.L.Hodous, F.Hsieh, X.Huang, J.L.Kim, J.H.Lee, M.W.Martin, C.E.Masse, D.C.Mcgowan, D.Metz, K.A.Morgenstern, A.Oliveira-Dos-Santos, V.F.Patel, D.Powers, P.E.Rose, S.Schneider, S.A.Tomlinson, Y.Y.Tudor, S.M.Turci, A.A.Welcher, R.D.White, H.Zhao, L.Zhu, X.Zhu. Discovery of Aminoquinazolines As Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, Sar, and in Vivo Anti-Inflammatory Activity J.Med.Chem. V. 49 5671 2006.
ISSN: ISSN 0022-2623
PubMed: 16970394
DOI: 10.1021/JM0605482
Page generated: Wed Jul 31 15:18:18 2024

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