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Fluorine in PDB 3ik3: AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance

Enzymatic activity of AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance

All present enzymatic activity of AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance:
2.7.10.2;

Protein crystallography data

The structure of AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance, PDB code: 3ik3 was solved by T.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 43.907, 131.453, 60.200, 90.00, 92.87, 90.00
R / Rfree (%) 21.6 / 25.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance (pdb code 3ik3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance, PDB code: 3ik3:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3ik3

Go back to Fluorine Binding Sites List in 3ik3
Fluorine binding site 1 out of 6 in the AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:18.2
occ:1.00
 F1 A:0LI1 0.0 18.2 1.0
C19 A:0LI1 1.3 14.6 1.0
F2 A:0LI1 2.1 18.7 1.0
F3 A:0LI1 2.2 14.1 1.0
C17 A:0LI1 2.3 14.6 1.0
C16 A:0LI1 3.1 13.0 1.0
C20 A:0LI1 3.2 11.5 1.0
CD2 A:HIS361 3.3 9.8 1.0
C18 A:0LI1 3.4 11.5 1.0
NE2 A:HIS361 3.4 12.9 1.0
C21 A:0LI1 3.9 9.7 1.0
O A:ALA380 4.0 9.5 1.0
C A:ALA380 4.1 11.6 1.0
N3 A:0LI1 4.1 12.8 1.0
CB A:ASP381 4.2 14.8 1.0
CG A:HIS361 4.2 11.5 1.0
CG1 A:VAL379 4.2 10.9 1.0
C15 A:0LI1 4.4 11.9 1.0
CE1 A:HIS361 4.4 11.8 1.0
CD2 A:LEU298 4.4 12.0 1.0
N A:ASP381 4.4 13.8 1.0
CA A:ALA380 4.5 12.1 1.0
CD1 A:LEU354 4.5 11.2 1.0
C13 A:0LI1 4.6 8.4 1.0
N A:ALA380 4.7 12.8 1.0
O A:VAL379 4.8 11.1 1.0
ND1 A:HIS361 4.8 11.2 1.0
C A:VAL379 4.9 11.9 1.0
CA A:ASP381 4.9 15.1 1.0
C24 A:0LI1 5.0 15.4 1.0
C14 A:0LI1 5.0 14.6 1.0

Fluorine binding site 2 out of 6 in 3ik3

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Fluorine binding site 2 out of 6 in the AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:18.7
occ:1.00
 F2 A:0LI1 0.0 18.7 1.0
C19 A:0LI1 1.3 14.6 1.0
F1 A:0LI1 2.1 18.2 1.0
F3 A:0LI1 2.2 14.1 1.0
C17 A:0LI1 2.4 14.6 1.0
C18 A:0LI1 2.7 11.5 1.0
O A:VAL379 3.1 11.1 1.0
CA A:ALA380 3.4 12.1 1.0
C A:VAL379 3.6 11.9 1.0
CG2 A:VAL299 3.6 11.3 1.0
C A:ALA380 3.7 11.6 1.0
N A:ALA380 3.7 12.8 1.0
C16 A:0LI1 3.7 13.0 1.0
CD2 A:LEU298 3.8 12.0 1.0
N A:ASP381 4.1 13.8 1.0
C13 A:0LI1 4.1 8.4 1.0
O A:ALA380 4.2 9.5 1.0
CG1 A:VAL379 4.3 10.9 1.0
O1 A:0LI1 4.3 13.9 1.0
C20 A:0LI1 4.4 11.5 1.0
N A:VAL299 4.5 12.6 1.0
CB A:ALA380 4.7 11.0 1.0
CB A:VAL379 4.7 10.6 1.0
NE2 A:HIS361 4.8 12.9 1.0
CA A:VAL379 4.8 11.6 1.0
CB A:LEU298 4.8 11.7 1.0
CB A:VAL299 4.8 12.7 1.0
C15 A:0LI1 4.8 11.9 1.0
CD2 A:HIS361 4.9 9.8 1.0
CG A:LEU298 4.9 13.2 1.0
CB A:ASP381 4.9 14.8 1.0

Fluorine binding site 3 out of 6 in 3ik3

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Fluorine binding site 3 out of 6 in the AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:14.1
occ:1.00
 F3 A:0LI1 0.0 14.1 1.0
C19 A:0LI1 1.4 14.6 1.0
F2 A:0LI1 2.2 18.7 1.0
F1 A:0LI1 2.2 18.2 1.0
C17 A:0LI1 2.3 14.6 1.0
C16 A:0LI1 3.0 13.0 1.0
C20 A:0LI1 3.1 11.5 1.0
CD1 A:ILE293 3.3 18.7 1.0
C18 A:0LI1 3.5 11.5 1.0
CD2 A:LEU298 3.8 12.0 1.0
CG2 A:ILE293 4.1 18.1 1.0
C15 A:0LI1 4.3 11.9 1.0
CD2 A:LEU354 4.4 13.0 1.0
CG1 A:ILE293 4.4 18.6 1.0
N3 A:0LI1 4.4 12.8 1.0
CG A:LEU298 4.7 13.2 1.0
CD1 A:LEU354 4.7 11.2 1.0
C13 A:0LI1 4.7 8.4 1.0
CD1 A:LEU298 4.7 11.5 1.0
CB A:ILE293 4.7 16.9 1.0
CB A:LEU298 4.8 11.7 1.0
CG2 A:VAL299 4.9 11.3 1.0
O A:VAL379 4.9 11.1 1.0
C21 A:0LI1 4.9 9.7 1.0

Fluorine binding site 4 out of 6 in 3ik3

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Fluorine binding site 4 out of 6 in the AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:18.0
occ:1.00
 F1 B:0LI2 0.0 18.0 1.0
C19 B:0LI2 1.3 14.6 1.0
F2 B:0LI2 2.1 18.4 1.0
F3 B:0LI2 2.2 14.6 1.0
C17 B:0LI2 2.3 13.3 1.0
C16 B:0LI2 3.1 11.6 1.0
CD2 B:HIS361 3.1 11.2 1.0
C20 B:0LI2 3.3 12.7 1.0
NE2 B:HIS361 3.3 13.0 1.0
C18 B:0LI2 3.4 12.8 1.0
O B:ALA380 4.0 7.8 1.0
C B:ALA380 4.1 9.8 1.0
CG1 B:VAL379 4.1 10.2 1.0
C21 B:0LI2 4.1 12.1 1.0
CB B:ASP381 4.1 13.1 1.0
CG B:HIS361 4.1 12.6 1.0
N3 B:0LI2 4.3 14.7 1.0
CD1 B:LEU354 4.3 13.3 1.0
N B:ASP381 4.4 10.7 1.0
CE1 B:HIS361 4.4 10.9 1.0
C15 B:0LI2 4.4 11.4 1.0
CD2 B:LEU298 4.4 10.0 1.0
CA B:ALA380 4.5 9.8 1.0
O B:VAL379 4.6 12.0 1.0
C13 B:0LI2 4.7 8.6 1.0
N B:ALA380 4.8 10.5 1.0
C B:VAL379 4.8 10.3 1.0
ND1 B:HIS361 4.8 13.6 1.0
CA B:ASP381 4.9 12.3 1.0
CB B:HIS361 5.0 12.7 1.0

Fluorine binding site 5 out of 6 in 3ik3

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Fluorine binding site 5 out of 6 in the AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:18.4
occ:1.00
 F2 B:0LI2 0.0 18.4 1.0
C19 B:0LI2 1.3 14.6 1.0
F1 B:0LI2 2.1 18.0 1.0
F3 B:0LI2 2.1 14.6 1.0
C17 B:0LI2 2.4 13.3 1.0
C18 B:0LI2 2.7 12.8 1.0
O B:VAL379 3.0 12.0 1.0
CA B:ALA380 3.4 9.8 1.0
CG2 B:VAL299 3.6 10.1 1.0
C B:VAL379 3.6 10.3 1.0
C B:ALA380 3.7 9.8 1.0
C16 B:0LI2 3.7 11.6 1.0
N B:ALA380 3.8 10.5 1.0
CD2 B:LEU298 3.9 10.0 1.0
N B:ASP381 4.1 10.7 1.0
O B:ALA380 4.1 7.8 1.0
C13 B:0LI2 4.1 8.6 1.0
CG1 B:VAL379 4.2 10.2 1.0
O1 B:0LI2 4.4 13.5 1.0
C20 B:0LI2 4.4 12.7 1.0
N B:VAL299 4.5 10.8 1.0
CB B:VAL379 4.7 12.1 1.0
NE2 B:HIS361 4.7 13.0 1.0
CA B:VAL379 4.8 11.3 1.0
CB B:VAL299 4.8 10.9 1.0
CB B:LEU298 4.8 9.5 1.0
CB B:ALA380 4.8 9.3 1.0
CD2 B:HIS361 4.8 11.2 1.0
C15 B:0LI2 4.8 11.4 1.0
CB B:ASP381 4.9 13.1 1.0
CG1 B:VAL299 5.0 14.4 1.0
CG B:LEU298 5.0 7.5 1.0

Fluorine binding site 6 out of 6 in 3ik3

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Fluorine binding site 6 out of 6 in the AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:14.6
occ:1.00
 F3 B:0LI2 0.0 14.6 1.0
C19 B:0LI2 1.3 14.6 1.0
F2 B:0LI2 2.1 18.4 1.0
F1 B:0LI2 2.2 18.0 1.0
C17 B:0LI2 2.4 13.3 1.0
C16 B:0LI2 3.0 11.6 1.0
C20 B:0LI2 3.1 12.7 1.0
CD1 B:ILE293 3.4 20.0 1.0
C18 B:0LI2 3.5 12.8 1.0
CD2 B:LEU298 3.8 10.0 1.0
CD2 B:LEU354 4.3 13.9 1.0
CG2 B:ILE293 4.3 17.0 1.0
C15 B:0LI2 4.3 11.4 1.0
CD1 B:LEU354 4.5 13.3 1.0
N3 B:0LI2 4.5 14.7 1.0
CG1 B:ILE293 4.6 18.5 1.0
CG B:LEU298 4.7 7.5 1.0
C13 B:0LI2 4.7 8.6 1.0
CB B:LEU298 4.7 9.5 1.0
CG2 B:VAL299 4.8 10.1 1.0
O B:VAL379 4.8 12.0 1.0
CD1 B:LEU298 4.8 9.4 1.0
CB B:ILE293 4.9 17.9 1.0
CG B:LEU354 4.9 12.0 1.0

Reference:

T.O'hare, W.C.Shakespeare, X.Zhu, C.A.Eide, V.M.Rivera, F.Wang, L.T.Adrian, T.Zhou, W.S.Huang, Q.Xu, C.A.Metcalf, J.W.Tyner, M.M.Loriaux, A.S.Corbin, S.Wardwell, Y.Ning, J.A.Keats, Y.Wang, R.Sundaramoorthi, M.Thomas, D.Zhou, J.Snodgrass, L.Commodore, T.K.Sawyer, D.C.Dalgarno, M.W.Deininger, B.J.Druker, T.Clackson. AP24534, A Pan-Bcr-Abl Inhibitor For Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance. Cancer Cell V. 16 401 2009.
ISSN: ISSN 1535-6108
PubMed: 19878872
DOI: 10.1016/J.CCR.2009.09.028
Page generated: Sun Dec 13 11:48:30 2020

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