3OY3: ABL T315I mutant kinase domain

Crystal structure of ABL T315I mutant kinase domain bound with a DFG-out inhibitor AP24589. Determined by X-ray diffraction at 1.95 Å resolution. Released 15 Dec 2010.

Method: X-ray diffraction
Resolution: 1.95 Å
Organism: Mus musculus
Chains: 2
Atoms: 5,073
Mol. weight: 66.76 kDa
Ligands: XY3
Released: 15 Dec 2010

Explore 3OY3 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3OY3 contains 41 α-helices and 24 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 21 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	236	1	1
α-helix	239-241	3
β-strand	242-247	6	1
α-helix	249-251	3
β-strand	256-261	6	1
α-helix	262-264	3
β-strand	266-272	7	1
α-helix	280-290	11
β-strand	298	1	2
β-strand	301-305	5	1
α-helix	311	1
β-strand	312-316	5	1
β-strand	321-322	2	2
α-helix	323-329	7
α-helix	337-356	20
α-helix	366-368	3
β-strand	369-371	3	2
α-helix	373-375	3
β-strand	377-379	3	2
α-helix	384-386	3
β-strand	394-396	3	3
β-strand	399-401	3	3
α-helix	403-405	3
α-helix	408-413	6
α-helix	418-433	16
α-helix	437-438	2
α-helix	445-447	3
α-helix	448-453	6
α-helix	458-461	4
α-helix	466-475	10
α-helix	480-482	3
α-helix	484-485	2
α-helix	486-508	23

Chain B: 20 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	236	1	4
α-helix	239-241	3
β-strand	242-247	6	4
α-helix	249-251	3
β-strand	256-261	6	4
α-helix	262-264	3
β-strand	266-272	7	4
α-helix	280-290	11
β-strand	298	1	5
β-strand	303-305	3	4
α-helix	311	1
β-strand	312-316	5	4
β-strand	321-322	2	5
α-helix	323-329	7
α-helix	337-356	20
α-helix	366-368	3
β-strand	369-371	3	5
α-helix	373-375	3
β-strand	377-379	3	5
α-helix	384-386	3
β-strand	394-396	3	6
β-strand	399-401	3	6
α-helix	403-405	3
α-helix	408-413	6
α-helix	418-433	16
α-helix	437-438	2
α-helix	445-453	9
α-helix	458-461	4
α-helix	466-475	10
α-helix	480-482	3
α-helix	484-485	2
α-helix	486-509	24

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Tyrosine-protein kinase ABL1	A, B	protein	284	Mus musculus	P00520 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>3OY3_1 Tyrosine-protein kinase ABL1 (chains A, B)
GSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEA
AVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVSAVVLLYMATQI
SSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTA
PESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEK
VYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELG

Ligands and cofactors

ID	Name	Formula	Copies
XY3	5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]…	C29 H31 F3 N6 O3	2

Primary citation

Structural Mechanism of the Pan-BCR-ABL Inhibitor Ponatinib (AP24534): Lessons for Overcoming Kinase Inhibitor Resistance. Zhou, T., Commodore, L., Huang, W.S. et al. Chem Biol Drug Des (2011) 77:1-11. DOI 10.1111/j.1747-0285.2010.01054.x · PubMed

Other PDB entries of the same protein (UniProt P00520 (AlphaFold model), which also has an AlphaFold model), best resolution first:

3KFA 1.22 Å, Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl…
3K5V 1.74 Å, Structure of Abl kinase in complex with imatinib and GNF-2
1OPJ 1.75 Å, Structural basis for the auto-inhibition of c-Abl tyrosine kinase
1OPK 1.8 Å, Structural basis for the auto-inhibition of c-Abl tyrosine kinase
3MS9 1.8 Å, ABL kinase in complex with imatinib and a fragment (FRAG1) in the myristate pocket
5IH2 1.8 Å, Structure, thermodynamics, and the role of conformational dynamics in the interactions…
3IK3 1.9 Å, AP24534, a Pan-BCR-ABL Inhibitor for Chronic Myeloid Leukemia, Potently Inhibits the…
3KF4 1.9 Å, Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl…
2QOH 1.95 Å, Crystal Structure of Abl kinase bound with PPY-A
2Z60 1.95 Å, Crystal Structure of the T315I Mutant of Abl kinase bound with PPY-A
3MSS 1.95 Å, Abl kinase in complex with imatinib and fragment (FRAG2) in the myristate site
1ABO 2.0 Å, Crystal structure of the complex of the abl tyrosine kinase SH3 domain with 3BP-1…

Browse structure collections

About this viewer

MolViewer shows 3OY3 directly in your browser with nothing to install. Switch between cartoon, ball-and-stick, spacefill and surface views, color by chain, secondary structure or B-factor, measure distances, angles and dihedrals, and share or embed the view.