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Fluorine in PDB 5mo4: ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib

Enzymatic activity of ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib

All present enzymatic activity of ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib:
2.7.10.2;

Protein crystallography data

The structure of ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib, PDB code: 5mo4 was solved by S.W.Cowan-Jacob, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.14 / 2.17
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 118.280, 124.130, 74.660, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.7

Other elements in 5mo4:

The structure of ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib (pdb code 5mo4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib, PDB code: 5mo4:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 5mo4

Go back to Fluorine Binding Sites List in 5mo4
Fluorine binding site 1 out of 5 in the ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:31.4
occ:1.00
 F4 A:NIL601 0.0 31.4 1.0
C2 A:NIL601 1.4 31.3 1.0
F3 A:NIL601 2.2 31.1 1.0
F1 A:NIL601 2.2 30.8 1.0
C5 A:NIL601 2.4 31.4 1.0
C6 A:NIL601 2.8 32.0 1.0
CD1 A:ILE312 3.6 33.7 1.0
C12 A:NIL601 3.7 29.7 1.0
CD2 A:LEU317 3.8 17.8 1.0
CE2 A:PHE378 3.9 44.4 1.0
O A:HOH721 4.1 38.7 1.0
CD1 A:LEU373 4.2 28.2 1.0
CD2 A:HIS380 4.2 32.7 1.0
C8 A:NIL601 4.3 35.1 1.0
CD2 A:LEU373 4.3 28.6 1.0
CZ A:PHE378 4.5 43.2 1.0
CG2 A:ILE312 4.5 33.0 1.0
CD2 A:PHE378 4.6 41.2 1.0
CG1 A:ILE312 4.6 31.5 1.0
NE2 A:HIS380 4.7 32.6 1.0
C11 A:NIL601 4.9 28.6 1.0
CG A:LEU373 4.9 29.0 1.0

Fluorine binding site 2 out of 5 in 5mo4

Go back to Fluorine Binding Sites List in 5mo4
Fluorine binding site 2 out of 5 in the ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:31.1
occ:1.00
 F3 A:NIL601 0.0 31.1 1.0
C2 A:NIL601 1.4 31.3 1.0
F4 A:NIL601 2.2 31.4 1.0
F1 A:NIL601 2.2 30.8 1.0
C5 A:NIL601 2.4 31.4 1.0
C12 A:NIL601 3.1 29.7 1.0
C A:ALA399 3.2 28.4 1.0
O A:ALA399 3.3 27.0 1.0
C6 A:NIL601 3.4 32.0 1.0
NE2 A:HIS380 3.4 32.6 1.0
CA A:ALA399 3.5 23.7 1.0
CD2 A:HIS380 3.5 32.7 1.0
N A:ASP400 3.6 26.6 1.0
CB A:ASP400 3.8 28.7 1.0
N A:ALA399 3.8 23.3 1.0
CD2 A:LEU317 4.1 17.8 1.0
O A:VAL398 4.1 22.5 1.0
C A:VAL398 4.1 25.2 1.0
O A:HOH721 4.2 38.7 1.0
CG1 A:VAL398 4.2 25.7 1.0
CA A:ASP400 4.3 27.3 1.0
C11 A:NIL601 4.4 28.6 1.0
C8 A:NIL601 4.6 35.1 1.0
CE1 A:HIS380 4.6 31.7 1.0
CG A:HIS380 4.8 30.5 1.0
CB A:ALA399 4.9 24.5 1.0
O17 A:NIL601 5.0 28.7 1.0
C9 A:NIL601 5.0 30.7 1.0
CB A:VAL398 5.0 25.7 1.0

Fluorine binding site 3 out of 5 in 5mo4

Go back to Fluorine Binding Sites List in 5mo4
Fluorine binding site 3 out of 5 in the ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:30.8
occ:1.00
 F1 A:NIL601 0.0 30.8 1.0
C2 A:NIL601 1.4 31.3 1.0
F3 A:NIL601 2.2 31.1 1.0
F4 A:NIL601 2.2 31.4 1.0
C5 A:NIL601 2.4 31.4 1.0
C12 A:NIL601 2.8 29.7 1.0
CD2 A:LEU317 3.5 17.8 1.0
C6 A:NIL601 3.6 32.0 1.0
O A:VAL398 3.8 22.5 1.0
CG2 A:VAL318 3.9 24.2 1.0
CA A:ALA399 4.2 23.7 1.0
C11 A:NIL601 4.2 28.6 1.0
CD1 A:ILE312 4.2 33.7 1.0
CG2 A:ILE312 4.2 33.0 1.0
CB A:LEU317 4.2 19.0 1.0
C A:VAL398 4.4 25.2 1.0
N A:VAL318 4.4 21.1 1.0
CG A:LEU317 4.5 20.1 1.0
C A:ALA399 4.6 28.4 1.0
N A:ALA399 4.6 23.3 1.0
O A:VAL318 4.7 25.9 1.0
C8 A:NIL601 4.8 35.1 1.0
CA A:LEU317 4.8 20.0 1.0
N A:ASP400 4.9 26.6 1.0
C A:LEU317 4.9 24.0 1.0
O17 A:NIL601 4.9 28.7 1.0
CB A:ILE312 5.0 32.1 1.0
C9 A:NIL601 5.0 30.7 1.0

Fluorine binding site 4 out of 5 in 5mo4

Go back to Fluorine Binding Sites List in 5mo4
Fluorine binding site 4 out of 5 in the ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:28.6
occ:1.00
 F29 A:AY7602 0.0 28.6 1.0
C28 A:AY7602 1.4 29.4 1.0
F30 A:AY7602 2.2 31.4 1.0
O22 A:AY7602 2.2 28.8 1.0
CL A:AY7602 2.7 26.2 1.0
C19 A:AY7602 3.6 28.7 1.0
CB A:ALA363 3.6 23.0 1.0
CE1 A:PHE512 3.6 37.6 1.0
CD1 A:LEU360 3.7 27.0 1.0
CG1 A:VAL487 4.0 25.4 1.0
CZ A:PHE512 4.0 36.1 1.0
CA A:LEU360 4.2 21.9 1.0
CG2 A:VAL487 4.2 27.2 1.0
CD1 A:LEU448 4.2 31.8 1.0
C18 A:AY7602 4.4 29.5 1.0
C20 A:AY7602 4.5 25.5 1.0
CD1 A:PHE512 4.6 38.1 1.0
CB A:LEU360 4.6 22.4 1.0
CG A:LEU448 4.7 31.3 1.0
CB A:VAL487 4.8 27.4 1.0
O A:LEU359 4.8 19.3 1.0
N A:LEU360 4.8 21.3 1.0
CG A:LEU360 4.8 27.4 1.0
CD1 A:ILE521 4.9 37.5 1.0

Fluorine binding site 5 out of 5 in 5mo4

Go back to Fluorine Binding Sites List in 5mo4
Fluorine binding site 5 out of 5 in the ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of ABL1 Kinase (T334I_D382N) in Complex with Asciminib and Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:31.4
occ:1.00
 F30 A:AY7602 0.0 31.4 1.0
C28 A:AY7602 1.3 29.4 1.0
F29 A:AY7602 2.2 28.6 1.0
O22 A:AY7602 2.3 28.8 1.0
CL A:AY7602 2.5 26.2 1.0
C19 A:AY7602 3.0 28.7 1.0
C18 A:AY7602 3.1 29.5 1.0
O A:LEU359 3.2 19.3 1.0
C A:LEU359 3.3 23.1 1.0
N A:LEU360 3.4 21.3 1.0
CA A:LEU360 3.4 21.9 1.0
CG2 A:ILE451 3.6 24.6 1.0
CB A:LEU359 3.8 21.1 1.0
CB A:ALA363 3.8 23.0 1.0
C20 A:AY7602 4.1 25.5 1.0
CA A:LEU359 4.1 21.5 1.0
CB A:LEU360 4.3 22.4 1.0
C17 A:AY7602 4.3 29.0 1.0
C A:LEU360 4.6 24.6 1.0
CB A:ILE451 4.6 24.8 1.0
CD1 A:LEU360 4.7 27.0 1.0
CD1 A:ILE521 4.9 37.5 1.0
O A:ALA356 4.9 22.0 1.0
O A:LEU360 4.9 24.4 1.0

Reference:

A.A.Wylie, J.Schoepfer, W.Jahnke, S.W.Cowan-Jacob, A.Loo, P.Furet, A.L.Marzinzik, X.Pelle, J.Donovan, W.Zhu, S.Buonamici, A.Q.Hassan, F.Lombardo, V.Iyer, M.Palmer, G.Berellini, S.Dodd, S.Thohan, H.Bitter, S.Branford, D.M.Ross, T.P.Hughes, L.Petruzzelli, K.G.Vanasse, M.Warmuth, F.Hofmann, N.J.Keen, W.R.Sellers. The Allosteric Inhibitor ABL001 Enables Dual Targeting of Bcr-ABL1. Nature V. 543 733 2017.
ISSN: ESSN 1476-4687
PubMed: 28329763
DOI: 10.1038/NATURE21702
Page generated: Tue Jul 15 05:16:25 2025

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