2GQG: Dasatinib

X-ray Crystal Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain. Determined by X-ray diffraction at 2.4 Å resolution. Released 21 Nov 2006.

Method: X-ray diffraction
Resolution: 2.4 Å
Organism: Homo sapiens
Chains: 2
Atoms: 4,895
Mol. weight: 65.5 kDa
Ligands: 1N1
Released: 21 Nov 2006

Explore 2GQG in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

2GQG contains 37 α-helices and 28 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: 19 helices, 14 β-strands

Element	Residues	Length	Sheet
β-strand	236	1	1
α-helix	239-241	3
β-strand	242-247	6	1
β-strand	255-261	7	1
α-helix	262-264	3
β-strand	266-272	7	1
α-helix	280-290	11
β-strand	298	1	2
α-helix	299-300	2
β-strand	301-305	5	1
β-strand	312-316	5	1
β-strand	321-322	2	2
α-helix	323-329	7
α-helix	337-356	20
β-strand	359-360	2	3
α-helix	366-368	3
β-strand	369-372	4	2
α-helix	373-375	3
β-strand	376-379	4	2
β-strand	386-387	2	3
β-strand	393-394	2	4
α-helix	403-405	3
α-helix	408-412	5
β-strand	415-416	2	4
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	486-498	13

Chain B: 18 helices, 14 β-strands

Element	Residues	Length	Sheet
β-strand	236	1	5
α-helix	239-241	3
β-strand	242-247	6	5
β-strand	255-261	7	5
α-helix	262-264	3
β-strand	266-272	7	5
α-helix	280-291	12
β-strand	298	1	6
α-helix	299-300	2
β-strand	301-305	5	5
β-strand	312-316	5	5
β-strand	321-322	2	6
α-helix	323-328	6
α-helix	337-356	20
β-strand	359-360	2	7
α-helix	366-368	3
β-strand	369-371	3	6
α-helix	373-375	3
β-strand	377-379	3	6
β-strand	386-387	2	7
β-strand	393-394	2	8
α-helix	403-405	3
α-helix	408-413	6
β-strand	415-416	2	8
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	486-496	11

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Proto-oncogene tyrosine-protein kinase ABL1	A, B	protein	278	Homo sapiens	P00519 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>2GQG_1 Proto-oncogene tyrosine-protein kinase ABL1 (chains A, B)
GAMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEE
FLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLY
MATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFP
IKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPE
GCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES

Ligands and cofactors

ID	Name	Formula	Copies
1N1	N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpy…	C22 H26 Cl N7 O2 S	2

Water and common crystallization additives (GOL) are not listed.

Primary citation

The Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain Elucidates Its Inhibitory Activity against Imatinib-Resistant ABL Mutants. Tokarski, J.S., Newitt, J., Chang, C.Y.J. et al. Cancer Res (2006) 66:5790-5797. DOI 10.1158/0008-5472.CAN-05-4187 · 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…
5HU9 1.53 Å, Crystal structure of ABL1 in complex with CHMFL-074
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

Browse more

2GQG is part of these collections:

Kinases and cancer drug targets

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