3MSS: Abl kinase

Abl kinase in complex with imatinib and fragment (FRAG2) in the myristate site. Determined by X-ray diffraction at 1.95 Å resolution. Released 26 May 2010.

Method: X-ray diffraction
Resolution: 1.95 Å
Organism: Mus musculus
Chains: 4
Atoms: 9,563
Mol. weight: 138.09 kDa
Ligands: STI, MS7
Released: 26 May 2010

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

Secondary structure: helices and β-sheets

3MSS contains 89 α-helices and 48 β-strands across 4 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.

Chains A and C: 22 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	248-251	4
β-strand	256-261	6	1
α-helix	262-264	3
β-strand	266-272	7	1
α-helix	281-291	11
β-strand	298	1	2
α-helix	299-300	2
β-strand	301-305	5	1
α-helix	311	1
β-strand	312-316	5	1
β-strand	322	1	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	486-497	12

Chain B: 23 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	248-251	4
β-strand	256-261	6	4
α-helix	262-264	3
β-strand	266-272	7	4
α-helix	281-292	12
β-strand	298	1	5
α-helix	299-300	2
β-strand	301-305	5	4
α-helix	311	1
β-strand	312-316	5	4
α-helix	317-318	2
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	445-447	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	486-497	12

Chain D: 22 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	236	1	10
α-helix	239-241	3
β-strand	242-247	6	10
α-helix	248-251	4
β-strand	256-261	6	10
α-helix	262-264	3
β-strand	266-272	7	10
α-helix	281-292	12
β-strand	298	1	11
α-helix	299-300	2
β-strand	301-305	5	10
α-helix	311	1
β-strand	312-316	5	10
β-strand	322	1	11
α-helix	323-329	7
α-helix	337-356	20
α-helix	366-368	3
β-strand	369-371	3	11
α-helix	373-375	3
β-strand	377-379	3	11
α-helix	384-387	4
β-strand	394-396	3	12
β-strand	399-401	3	12
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	486-497	12

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Tyrosine-protein kinase ABL1	A, B, C, D	protein	293	Mus musculus	P00520 (AlphaFold model)

Sequence of entity 1 (A, B, C, D), FASTA

>3MSS_1 Tyrosine-protein kinase ABL1 (chains A, B, C, D)
GAMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEE
FLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVSAVVLLY
MATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFP
IKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPE
GCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKRGT

Ligands and cofactors

ID	Name	Formula	Copies
STI	4-(4-methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-yla…	C29 H31 N7 O	4
MS7	O-benzyl-N-methyl-L-tyrosinamide	C17 H20 N2 O2	4

Primary citation

Binding or bending: distinction of allosteric Abl kinase agonists from antagonists by an NMR-based conformational assay. Jahnke, W., Grotzfeld, R.M., Pelle, X. et al. J Am Chem Soc (2010) 132:7043-7048. DOI 10.1021/ja101837n · 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
3OY3 1.95 Å, Crystal structure of ABL T315I mutant kinase domain bound with a DFG-out inhibitor AP24589
1ABO 2.0 Å, Crystal structure of the complex of the abl tyrosine kinase SH3 domain with 3BP-1…

Browse structure collections

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