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Fluorine in PDB 3d2i: Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240- >Arg, MET302->Leu) in Complex with 1-{5-[2-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-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-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-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-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-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-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-Ylamino)-Ethyl]-Thiazol-2-Yl}-3- (3-Trifluoromethyl-Phenyl)-Urea, PDB code: 3d2i was solved by J.D.Oslob, C.Yu, M.J.Romanowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.90
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 82.920, 82.920, 171.964, 90.00, 90.00, 120.00
R / Rfree (%) 24.1 / 29.8

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-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-Ylamino)-Ethyl]-Thiazol-2-Yl}-3- (3-Trifluoromethyl-Phenyl)-Urea (pdb code 3d2i). 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-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-Ylamino)-Ethyl]-Thiazol-2-Yl}-3- (3-Trifluoromethyl-Phenyl)-Urea, PDB code: 3d2i:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3d2i

Go back to Fluorine Binding Sites List in 3d2i
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-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-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-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-Ylamino)-Ethyl]-Thiazol-2-Yl}-3- (3-Trifluoromethyl-Phenyl)-Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:70.1
occ:1.00
 F28 A:AK31 0.0 70.1 1.0
C25 A:AK31 1.3 68.5 1.0
F26 A:AK31 2.1 69.7 1.0
F27 A:AK31 2.2 68.2 1.0
C23 A:AK31 2.3 67.0 1.0
C22 A:AK31 3.0 67.3 1.0
C24 A:AK31 3.2 64.9 1.0
O A:VAL187 3.3 85.5 1.0
CB A:LEU191 3.5 71.2 1.0
N A:LEU191 3.5 77.2 1.0
CB A:VAL187 3.7 84.9 1.0
CA A:LEU191 3.8 75.0 1.0
CG2 A:VAL187 3.8 84.7 1.0
CD2 A:LEU182 3.9 96.5 1.0
CD1 A:LEU191 4.1 68.0 1.0
C A:VAL187 4.1 85.0 1.0
CB A:GLN190 4.2 83.5 1.0
C A:GLN190 4.3 79.7 1.0
C21 A:AK31 4.3 68.2 1.0
CG A:LEU191 4.3 69.3 1.0
C19 A:AK31 4.4 63.8 1.0
CA A:VAL187 4.6 86.0 1.0
CG1 A:VAL187 4.7 84.4 1.0
CA A:GLN190 4.8 83.0 1.0
C20 A:AK31 4.9 66.8 1.0
CD2 A:LEU191 4.9 69.9 1.0
OE1 A:GLN190 4.9 85.5 1.0

Fluorine binding site 2 out of 3 in 3d2i

Go back to Fluorine Binding Sites List in 3d2i
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-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-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-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-Ylamino)-Ethyl]-Thiazol-2-Yl}-3- (3-Trifluoromethyl-Phenyl)-Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:69.7
occ:1.00
 F26 A:AK31 0.0 69.7 1.0
C25 A:AK31 1.3 68.5 1.0
F28 A:AK31 2.1 70.1 1.0
F27 A:AK31 2.2 68.2 1.0
C23 A:AK31 2.3 67.0 1.0
C22 A:AK31 2.7 67.3 1.0
CB A:VAL187 3.5 84.9 1.0
C24 A:AK31 3.5 64.9 1.0
CG2 A:VAL187 3.6 84.7 1.0
CG1 A:VAL187 3.8 84.4 1.0
OE1 A:GLN190 4.0 85.5 1.0
C21 A:AK31 4.1 68.2 1.0
O A:VAL187 4.5 85.5 1.0
CZ A:PHE157 4.6 97.2 1.0
CB A:GLN190 4.6 83.5 1.0
C19 A:AK31 4.6 63.8 1.0
CE2 A:PHE157 4.8 97.2 1.0
CE1 A:PHE157 4.8 98.0 1.0
CZ2 A:TRP290 4.8 89.6 1.0
C20 A:AK31 4.8 66.8 1.0
CD2 A:LEU182 4.9 96.5 1.0
CA A:VAL187 4.9 86.0 1.0
CD A:GLN190 4.9 85.7 1.0

Fluorine binding site 3 out of 3 in 3d2i

Go back to Fluorine Binding Sites List in 3d2i
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-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-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-(1-Methyl-1H- Pyrazolo[4,3-D]Pyrimidin-7-Ylamino)-Ethyl]-Thiazol-2-Yl}-3- (3-Trifluoromethyl-Phenyl)-Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:68.2
occ:1.00
 F27 A:AK31 0.0 68.2 1.0
C25 A:AK31 1.3 68.5 1.0
F26 A:AK31 2.2 69.7 1.0
F28 A:AK31 2.2 70.1 1.0
C23 A:AK31 2.3 67.0 1.0
C24 A:AK31 2.7 64.9 1.0
CB A:GLN190 3.6 83.5 1.0
C22 A:AK31 3.6 67.3 1.0
OE1 A:GLN190 3.6 85.5 1.0
CA A:GLY289 3.6 76.2 1.0
O A:GLY289 3.6 80.2 1.0
N A:LEU191 3.9 77.2 1.0
C A:GLY289 3.9 79.2 1.0
C A:GLN190 4.0 79.7 1.0
C19 A:AK31 4.1 63.8 1.0
CA A:LEU191 4.3 75.0 1.0
O A:GLN190 4.3 77.7 1.0
CA A:GLN190 4.4 83.0 1.0
CD A:GLN190 4.5 85.7 1.0
O A:VAL187 4.5 85.5 1.0
OE1 A:GLU194 4.5 63.3 1.0
CG A:GLN190 4.6 85.0 1.0
CB A:VAL187 4.7 84.9 1.0
CB A:LEU191 4.7 71.2 1.0
C21 A:AK31 4.7 68.2 1.0
C20 A:AK31 4.9 66.8 1.0
CD1 A:LEU191 4.9 68.0 1.0
N11 A:AK31 4.9 63.3 1.0
N A:TRP290 5.0 81.6 1.0
N A:GLY289 5.0 72.7 1.0

Reference:

J.D.Oslob, C.Yu, D.A.Allen, S.Baskaran, J.Maung, E.F.Michelotti, R.A.Elling, M.J.Romanowski. Discovery of Aurora-A-Selective Inhibitors To Be Published.
Page generated: Sun Dec 13 11:44:21 2020

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