5HU9: ABL1

Crystal structure of ABL1 in complex with CHMFL-074. Determined by X-ray diffraction at 1.53 Å resolution. Released 13 Jul 2016.

Method: X-ray diffraction
Resolution: 1.53 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,751
Mol. weight: 33.95 kDa
Ligands: 66K
Released: 13 Jul 2016

Explore 5HU9 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5HU9 contains 21 α-helices and 10 β-strands across 1 chain. 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, 10 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	266-271	6	1
α-helix	280-290	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	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	486-496	11

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Tyrosine-protein kinase ABL1	A	protein	277	Homo sapiens	P00519 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>5HU9_1 Tyrosine-protein kinase ABL1 (chains A)
GAMGSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEF
LKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYM
ATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPI
KWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEG
CPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES

Ligands and cofactors

ID	Name	Formula	Copies
66K	4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)pipe…	C32 H36 F3 N5 O3	2

Water and common crystallization additives (EDO, CL) are not listed.

Primary citation

Discovery and characterization of a novel potent type II native and mutant BCR-ABL inhibitor (CHMFL-074) for Chronic Myeloid Leukemia (CML). Liu, F., Wang, B., Wang, Q. et al. Oncotarget (2016) 7:45562-45574. DOI 10.18632/oncotarget.10037 · PubMed

Other PDB entries of the same protein (UniProt P00519 (AlphaFold model), which also has an AlphaFold model), best resolution first:

5OAZ 1.03 Å, Crystal structure of the Abl-SH3 domain at pH 7.5
7PVS 1.05 Å, Crystal structure of the Abl SH3 domain V73E-A74S-S75R-G76T-D77E-G92N-Y93N-N94T-H95E…
4J9C 1.05 Å, Crystal structure of the Abl-SH3 domain H59Q-N96T mutant complexed with the designed…
4J9F 1.09 Å, Crystal structure of the Abl-SH3 domain complexed with the high affinity peptide P0
7PW2 1.1 Å, Crystal structure of the Abl SH3 domain V73E-A74S-S75R-G76T-D77E mutant
3EG3 1.4 Å, Crystal structure of the N114A mutant of ABL-SH3 domain
4J9E 1.4 Å, Crystal structure of the N114A mutant of the Abl-SH3 domain complexed with the high…
5DC4 1.48 Å, Crystal structure of monobody AS25/ABL1 SH2 domain complex, crystal a
4J9D 1.5 Å, Crystal structure of the N114A mutant of the Abl-SH3 domain complexed with the high…
7PVQ 1.55 Å, Crystal structure of the Abl SH3 domain V73E-A74S-S75R-G76T-D77E-G92N-Y93N-N94T-H95E…
5DC9 1.56 Å, Crystal structure of monobody AS25/ABL1 SH2 domain complex, crystal B
4JJC 1.6 Å, Crystal structure of the Abl-SH3 domain at pH5

Browse structure collections

About this viewer

MolViewer shows 5HU9 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.