Atomistry » Fluorine » PDB 5lz5-5msa » 5mo4
Atomistry »
  Fluorine »
    PDB 5lz5-5msa »
      5mo4 »

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: Thu Aug 1 11:44:42 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy