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Fluorine in PDB 4ejn: Crystal Structure of Autoinhibited Form of AKT1 in Complex with N-(4- (5-(3-Acetamidophenyl)-2-(2-Aminopyridin-3-Yl)-3H-Imidazo[4,5- B]Pyridin-3-Yl)Benzyl)-3-Fluorobenzamide

Enzymatic activity of Crystal Structure of Autoinhibited Form of AKT1 in Complex with N-(4- (5-(3-Acetamidophenyl)-2-(2-Aminopyridin-3-Yl)-3H-Imidazo[4,5- B]Pyridin-3-Yl)Benzyl)-3-Fluorobenzamide

All present enzymatic activity of Crystal Structure of Autoinhibited Form of AKT1 in Complex with N-(4- (5-(3-Acetamidophenyl)-2-(2-Aminopyridin-3-Yl)-3H-Imidazo[4,5- B]Pyridin-3-Yl)Benzyl)-3-Fluorobenzamide:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Autoinhibited Form of AKT1 in Complex with N-(4- (5-(3-Acetamidophenyl)-2-(2-Aminopyridin-3-Yl)-3H-Imidazo[4,5- B]Pyridin-3-Yl)Benzyl)-3-Fluorobenzamide, PDB code: 4ejn was solved by S.Eathiraj, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 2.19
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 44.508, 88.214, 126.936, 90.00, 90.00, 90.00
R / Rfree (%) 23.7 / 27.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Autoinhibited Form of AKT1 in Complex with N-(4- (5-(3-Acetamidophenyl)-2-(2-Aminopyridin-3-Yl)-3H-Imidazo[4,5- B]Pyridin-3-Yl)Benzyl)-3-Fluorobenzamide (pdb code 4ejn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Autoinhibited Form of AKT1 in Complex with N-(4- (5-(3-Acetamidophenyl)-2-(2-Aminopyridin-3-Yl)-3H-Imidazo[4,5- B]Pyridin-3-Yl)Benzyl)-3-Fluorobenzamide, PDB code: 4ejn:

Fluorine binding site 1 out of 1 in 4ejn

Go back to Fluorine Binding Sites List in 4ejn
Fluorine binding site 1 out of 1 in the Crystal Structure of Autoinhibited Form of AKT1 in Complex with N-(4- (5-(3-Acetamidophenyl)-2-(2-Aminopyridin-3-Yl)-3H-Imidazo[4,5- B]Pyridin-3-Yl)Benzyl)-3-Fluorobenzamide


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 Autoinhibited Form of AKT1 in Complex with N-(4- (5-(3-Acetamidophenyl)-2-(2-Aminopyridin-3-Yl)-3H-Imidazo[4,5- B]Pyridin-3-Yl)Benzyl)-3-Fluorobenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:50.9
occ:1.00
 F1 A:0R4501 0.0 50.9 1.0
C32 A:0R4501 1.3 45.9 1.0
C31 A:0R4501 2.4 42.9 1.0
C33 A:0R4501 2.4 43.5 1.0
ND2 A:ASN54 3.3 41.4 1.0
CB A:ASN54 3.4 43.5 1.0
C30 A:0R4501 3.6 43.1 1.0
C28 A:0R4501 3.6 41.8 1.0
CG A:ASN54 3.7 42.4 1.0
OH A:TYR326 3.9 49.6 1.0
C29 A:0R4501 4.1 42.9 1.0
CG2 A:VAL271 4.2 34.0 1.0
CG A:ARG273 4.3 41.1 1.0
CE1 A:PHE55 4.5 52.0 1.0
CA A:ASN54 4.5 44.1 1.0
CZ A:PHE55 4.5 51.8 1.0
O A:HOH717 4.6 50.0 1.0
NE2 A:GLN79 4.6 37.4 1.0
CB A:ARG273 4.6 38.5 1.0
O A:HOH603 4.7 45.4 1.0
O A:ASN54 4.7 44.5 1.0
CE1 A:TYR326 4.7 48.6 1.0
OD1 A:ASN54 4.7 40.9 1.0
CZ A:TYR326 4.8 48.4 1.0
C A:ASN54 4.9 45.0 1.0
C14 A:0R4501 4.9 39.9 1.0
O A:VAL271 4.9 32.6 1.0

Reference:

M.A.Ashwell, J.M.Lapierre, C.Brassard, K.Bresciano, C.Bull, S.Cornell-Kennon, S.Eathiraj, D.S.France, T.Hall, J.Hill, E.Kelleher, S.Khanapurkar, D.Kizer, S.Koerner, J.Link, Y.Liu, S.Makhija, M.Moussa, N.Namdev, K.Nguyen, R.Nicewonger, R.Palma, J.Szwaya, M.Tandon, U.Uppalapati, D.Vensel, L.P.Volak, E.Volckova, N.Westlund, H.Wu, R.Y.Yang, T.C.Chan. Discovery and Optimization of A Series of 3-(3-Phenyl-3H-Imidazo[4,5-B]Pyridin-2-Yl)Pyridin-2-Amines: Orally Bioavailable, Selective, and Potent Atp-Independent Akt Inhibitors. J.Med.Chem. V. 55 5291 2012.
ISSN: ISSN 0022-2623
PubMed: 22533986
DOI: 10.1021/JM300276X
Page generated: Thu Aug 1 01:18:18 2024

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