Atomistry » Fluorine » PDB 2k1q-2ogz » 2ofv
Atomistry »
  Fluorine »
    PDB 2k1q-2ogz »
      2ofv »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy