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Fluorine in PDB 3d14: Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea

Enzymatic activity of Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea

All present enzymatic activity of Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea, PDB code: 3d14 was solved by R.A.Elling, S.Baskaran, D.A.Allen, J.D.Oslob, M.J.Romanowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.90
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 82.363, 82.363, 174.398, 90.00, 90.00, 120.00
R / Rfree (%) 21 / 25.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea (pdb code 3d14). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea, PDB code: 3d14:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3d14

Go back to Fluorine Binding Sites List in 3d14
Fluorine binding site 1 out of 3 in the Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea


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 Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:30.3
occ:1.00
 F26 A:AK11 0.0 30.3 1.0
C23 A:AK11 1.3 28.9 1.0
F25 A:AK11 2.1 28.8 1.0
F24 A:AK11 2.2 35.4 1.0
C18 A:AK11 2.3 25.9 1.0
C17 A:AK11 2.7 23.6 1.0
N A:LEU191 3.3 33.0 1.0
C A:GLN190 3.5 31.8 1.0
CB A:GLN190 3.5 36.0 1.0
CA A:LEU191 3.5 35.3 1.0
C19 A:AK11 3.6 26.5 1.0
O A:GLY289 3.7 36.0 1.0
CA A:GLY289 3.7 33.5 1.0
O A:GLN190 3.7 30.8 1.0
O A:VAL187 3.8 40.5 1.0
CB A:LEU191 3.8 35.6 1.0
CD1 A:LEU191 4.0 32.1 1.0
C A:GLY289 4.1 36.3 1.0
C15 A:AK11 4.1 25.8 1.0
CA A:GLN190 4.1 35.8 1.0
OE1 A:GLN190 4.4 41.9 1.0
OE1 A:GLU194 4.4 28.0 1.0
CG A:LEU191 4.6 35.9 1.0
CB A:VAL187 4.7 41.7 1.0
C20 A:AK11 4.7 27.8 1.0
CG A:GLN190 4.7 40.2 1.0
CD A:GLN190 4.9 42.0 1.0
C A:VAL187 4.9 42.1 1.0
C A:LEU191 4.9 35.6 1.0
C21 A:AK11 4.9 26.6 1.0
N22 A:AK11 4.9 25.8 1.0
N A:GLN190 5.0 34.3 1.0

Fluorine binding site 2 out of 3 in 3d14

Go back to Fluorine Binding Sites List in 3d14
Fluorine binding site 2 out of 3 in the Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea


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 Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:35.4
occ:1.00
 F24 A:AK11 0.0 35.4 1.0
C23 A:AK11 1.3 28.9 1.0
F25 A:AK11 2.1 28.8 1.0
F26 A:AK11 2.2 30.3 1.0
C18 A:AK11 2.3 25.9 1.0
C19 A:AK11 3.0 26.5 1.0
C17 A:AK11 3.3 23.6 1.0
O A:VAL187 3.3 40.5 1.0
CG2 A:VAL187 3.4 40.5 1.0
CD2 A:LEU182 3.4 35.9 1.0
CB A:VAL187 3.7 41.7 1.0
CB A:LEU191 3.8 35.6 1.0
CD1 A:LEU191 4.1 32.1 1.0
C A:VAL187 4.1 42.1 1.0
N A:LEU191 4.2 33.0 1.0
CA A:LEU191 4.3 35.3 1.0
C20 A:AK11 4.3 27.8 1.0
CG A:LEU191 4.5 35.9 1.0
C15 A:AK11 4.5 25.8 1.0
CA A:VAL187 4.6 41.4 1.0
CB A:GLN190 4.6 36.0 1.0
CG1 A:VAL187 4.8 42.2 1.0
CG A:LEU182 4.8 34.6 1.0
CD2 A:LEU177 4.9 34.9 1.0
C A:GLN190 4.9 31.8 1.0
C21 A:AK11 4.9 26.6 1.0
CD2 A:LEU191 4.9 33.4 1.0

Fluorine binding site 3 out of 3 in 3d14

Go back to Fluorine Binding Sites List in 3d14
Fluorine binding site 3 out of 3 in the Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea


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 Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-{5-[2-(Thieno[3,2-D]Pyrimidin-4-Ylamino)- Ethyl]- Thiazol-2-Yl}-3-(3-Trifluoromethyl-Phenyl)-Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:28.8
occ:1.00
 F25 A:AK11 0.0 28.8 1.0
C23 A:AK11 1.3 28.9 1.0
F24 A:AK11 2.1 35.4 1.0
F26 A:AK11 2.1 30.3 1.0
C18 A:AK11 2.3 25.9 1.0
C19 A:AK11 2.8 26.5 1.0
CB A:VAL187 3.4 41.7 1.0
C17 A:AK11 3.5 23.6 1.0
OE1 A:GLN190 3.6 41.9 1.0
CG2 A:VAL187 3.7 40.5 1.0
CG1 A:VAL187 3.9 42.2 1.0
CB A:GLN190 4.0 36.0 1.0
O A:VAL187 4.1 40.5 1.0
C20 A:AK11 4.1 27.8 1.0
CZ2 A:TRP290 4.1 45.2 1.0
O A:GLY289 4.2 36.0 1.0
CD A:GLN190 4.2 42.0 1.0
CH2 A:TRP290 4.3 44.3 1.0
CE2 A:TRP290 4.4 44.8 1.0
CA A:VAL187 4.6 41.4 1.0
C15 A:AK11 4.7 25.8 1.0
C A:GLY289 4.7 36.3 1.0
CZ3 A:TRP290 4.7 44.9 1.0
CG A:GLN190 4.7 40.2 1.0
CA A:GLY289 4.8 33.5 1.0
C A:VAL187 4.8 42.1 1.0
CD2 A:TRP290 4.8 44.6 1.0
C21 A:AK11 4.9 26.6 1.0
N A:LEU191 4.9 33.0 1.0
NE1 A:TRP290 4.9 44.6 1.0
CE3 A:TRP290 5.0 45.2 1.0
NE2 A:GLN190 5.0 44.3 1.0

Reference:

J.D.Oslob, M.J.Romanowski, D.A.Allen, S.Baskaran, M.Bui, R.A.Elling, W.M.Flanagan, A.D.Fung, E.J.Hanan, S.Harris, S.A.Heumann, U.Hoch, J.W.Jacobs, J.Lam, C.E.Lawrence, R.S.Mcdowell, M.A.Nannini, W.Shen, J.A.Silverman, M.M.Sopko, B.T.Tangonan, J.Teague, J.C.Yoburn, C.H.Yu, M.Zhong, K.M.Zimmerman, T.O'brien, W.Lew. Discovery of A Potent and Selective Aurora Kinase Inhibitor. Bioorg.Med.Chem.Lett. V. 18 4880 2008.
ISSN: ISSN 0960-894X
PubMed: 18678489
DOI: 10.1016/J.BMCL.2008.07.073
Page generated: Sun Dec 13 11:44:19 2020

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