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Fluorine in PDB 2ofv: Crystal Structure of Aminoquinazoline 1 Bound to Lck

Enzymatic activity of Crystal Structure of Aminoquinazoline 1 Bound to Lck

All present enzymatic activity of Crystal Structure of Aminoquinazoline 1 Bound to Lck:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Aminoquinazoline 1 Bound to Lck, PDB code: 2ofv 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 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 142.660, 66.890, 78.510, 90.00, 112.00, 90.00
R / Rfree (%) 27.4 / 30.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Aminoquinazoline 1 Bound to Lck (pdb code 2ofv). 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 1 Bound to Lck, PDB code: 2ofv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2ofv

Go back to Fluorine Binding Sites List in 2ofv
Fluorine binding site 1 out of 6 in the Crystal Structure of Aminoquinazoline 1 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 1 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:18.9
occ:1.00
 F3 A:242503 0.0 18.9 1.0
C5 A:242503 1.3 18.4 1.0
F1 A:242503 2.1 20.1 1.0
F2 A:242503 2.2 19.1 1.0
C34 A:242503 2.3 15.2 1.0
C35 A:242503 2.8 15.0 1.0
CD1 A:LEU295 3.4 11.0 1.0
C33 A:242503 3.6 15.4 1.0
CD2 A:LEU300 3.9 15.9 1.0
CD1 A:ILE355 4.1 15.2 1.0
CE2 A:TYR360 4.1 15.3 1.0
C36 A:242503 4.2 14.3 1.0
CD2 A:TYR360 4.6 15.4 1.0
CD2 A:HIS362 4.6 12.1 1.0
CG A:LEU300 4.7 14.6 1.0
O A:HOH564 4.7 12.9 1.0
CG1 A:ILE355 4.8 13.5 1.0
CG2 A:ILE380 4.8 12.3 1.0
CG A:LEU295 4.8 12.1 1.0
C32 A:242503 4.8 13.2 1.0
CD1 A:LEU291 4.8 17.8 1.0
CB A:LEU295 4.9 13.3 1.0
CZ A:TYR360 5.0 14.0 1.0

Fluorine binding site 2 out of 6 in 2ofv

Go back to Fluorine Binding Sites List in 2ofv
Fluorine binding site 2 out of 6 in the Crystal Structure of Aminoquinazoline 1 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 1 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:20.1
occ:1.00
 F1 A:242503 0.0 20.1 1.0
C5 A:242503 1.3 18.4 1.0
F3 A:242503 2.1 18.9 1.0
F2 A:242503 2.1 19.1 1.0
C34 A:242503 2.3 15.2 1.0
C33 A:242503 2.8 15.4 1.0
CD2 A:LEU300 3.5 15.9 1.0
C35 A:242503 3.6 15.0 1.0
CG A:LEU300 3.8 14.6 1.0
O A:ILE380 3.9 12.3 1.0
C32 A:242503 4.2 13.2 1.0
CB A:LEU300 4.3 13.4 1.0
C A:ILE380 4.4 14.0 1.0
CA A:ALA381 4.5 12.7 1.0
CG1 A:VAL301 4.5 12.8 1.0
O A:HOH641 4.5 34.5 1.0
CD1 A:LEU295 4.6 11.0 1.0
CG2 A:ILE380 4.6 12.3 1.0
N A:ALA381 4.7 13.6 1.0
O30 A:242503 4.7 9.7 1.0
C36 A:242503 4.8 14.3 1.0
C A:ALA381 4.9 12.7 1.0
N A:VAL301 5.0 13.1 1.0

Fluorine binding site 3 out of 6 in 2ofv

Go back to Fluorine Binding Sites List in 2ofv
Fluorine binding site 3 out of 6 in the Crystal Structure of Aminoquinazoline 1 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 1 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:19.1
occ:1.00
 F2 A:242503 0.0 19.1 1.0
C5 A:242503 1.3 18.4 1.0
F1 A:242503 2.1 20.1 1.0
F3 A:242503 2.2 18.9 1.0
C34 A:242503 2.3 15.2 1.0
C33 A:242503 3.1 15.4 1.0
CG2 A:ILE380 3.4 12.3 1.0
C35 A:242503 3.4 15.0 1.0
C A:ALA381 3.5 12.7 1.0
CA A:ALA381 3.6 12.7 1.0
O A:ALA381 3.6 10.9 1.0
NE2 A:HIS362 3.6 13.2 1.0
CD2 A:HIS362 3.7 12.1 1.0
N A:ALA381 3.7 13.6 1.0
C A:ILE380 3.9 14.0 1.0
N A:ASP382 4.0 14.4 1.0
O A:ILE380 4.1 12.3 1.0
CB A:ASP382 4.2 14.8 1.0
CB A:ILE380 4.4 13.1 1.0
C32 A:242503 4.4 13.2 1.0
C36 A:242503 4.7 14.3 1.0
O30 A:242503 4.7 9.7 1.0
CD1 A:ILE355 4.7 15.2 1.0
CA A:ASP382 4.7 16.4 1.0
CD2 A:LEU300 4.8 15.9 1.0
CE1 A:HIS362 4.8 14.8 1.0
CA A:ILE380 4.8 14.1 1.0
O A:HOH564 4.8 12.9 1.0
CG A:HIS362 4.9 13.8 1.0
CG A:LEU300 4.9 14.6 1.0

Fluorine binding site 4 out of 6 in 2ofv

Go back to Fluorine Binding Sites List in 2ofv
Fluorine binding site 4 out of 6 in the Crystal Structure of Aminoquinazoline 1 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 1 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:25.5
occ:1.00
 F3 B:242503 0.0 25.5 1.0
C5 B:242503 1.3 24.1 1.0
F2 B:242503 2.1 25.1 1.0
F1 B:242503 2.1 27.7 1.0
C34 B:242503 2.4 22.3 1.0
C35 B:242503 2.9 20.9 1.0
C33 B:242503 3.7 18.6 1.0
CE2 B:TYR360 3.8 18.8 1.0
CD1 B:ILE355 3.9 23.8 1.0
CD1 B:LEU295 3.9 18.6 1.0
CD2 B:LEU300 4.0 21.9 1.0
CD2 B:HIS362 4.2 20.8 1.0
CD2 B:TYR360 4.3 20.2 1.0
O B:HOH552 4.3 20.5 1.0
C36 B:242503 4.3 20.6 1.0
CG2 B:ILE380 4.4 18.5 1.0
CG1 B:ILE355 4.5 23.6 1.0
CG B:LEU300 4.5 20.0 1.0
CZ B:TYR360 4.6 18.3 1.0
NE2 B:HIS362 4.7 21.9 1.0
OH B:TYR360 4.8 18.6 1.0
C32 B:242503 4.9 18.1 1.0

Fluorine binding site 5 out of 6 in 2ofv

Go back to Fluorine Binding Sites List in 2ofv
Fluorine binding site 5 out of 6 in the Crystal Structure of Aminoquinazoline 1 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 1 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:27.7
occ:1.00
 F1 B:242503 0.0 27.7 1.0
C5 B:242503 1.3 24.1 1.0
F3 B:242503 2.1 25.5 1.0
F2 B:242503 2.1 25.1 1.0
C34 B:242503 2.4 22.3 1.0
CD2 B:LEU300 3.0 21.9 1.0
C33 B:242503 3.1 18.6 1.0
C35 B:242503 3.4 20.9 1.0
CG B:LEU300 3.7 20.0 1.0
O B:HOH506 3.8 27.6 1.0
CD1 B:LEU295 3.8 18.6 1.0
CB B:LEU295 4.3 17.5 1.0
CB B:LEU300 4.3 19.6 1.0
C32 B:242503 4.4 18.1 1.0
CG B:LEU295 4.7 19.4 1.0
C36 B:242503 4.7 20.6 1.0
O B:ILE380 4.8 19.2 1.0
CG B:MET292 4.8 14.4 1.0
CA B:MET292 4.8 14.5 1.0
CD1 B:LEU300 5.0 20.1 1.0

Fluorine binding site 6 out of 6 in 2ofv

Go back to Fluorine Binding Sites List in 2ofv
Fluorine binding site 6 out of 6 in the Crystal Structure of Aminoquinazoline 1 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 1 Bound to Lck within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:25.1
occ:1.00
 F2 B:242503 0.0 25.1 1.0
C5 B:242503 1.3 24.1 1.0
F3 B:242503 2.1 25.5 1.0
F1 B:242503 2.1 27.7 1.0
C34 B:242503 2.4 22.3 1.0
C33 B:242503 2.9 18.6 1.0
O B:ILE380 3.4 19.2 1.0
CG2 B:ILE380 3.5 18.5 1.0
C35 B:242503 3.6 20.9 1.0
CA B:ALA381 3.6 16.9 1.0
C B:ILE380 3.7 18.9 1.0
N B:ALA381 3.8 17.1 1.0
C B:ALA381 4.0 16.3 1.0
CG B:LEU300 4.0 20.0 1.0
CD2 B:LEU300 4.1 21.9 1.0
O B:ALA381 4.2 16.3 1.0
CB B:ILE380 4.3 19.1 1.0
C32 B:242503 4.3 18.1 1.0
O30 B:242503 4.5 12.5 1.0
N B:ASP382 4.6 17.2 1.0
CD2 B:HIS362 4.6 20.8 1.0
CA B:ILE380 4.6 19.7 1.0
NE2 B:HIS362 4.6 21.9 1.0
CB B:LEU300 4.8 19.6 1.0
C36 B:242503 4.8 20.6 1.0
CG1 B:VAL301 4.9 19.2 1.0
CD1 B:ILE355 5.0 23.8 1.0
CB B:ALA381 5.0 14.2 1.0
CB B:ASP382 5.0 20.3 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, D.Mohn, 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 15:18:17 2024

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