4ID7: ACK1 kinase

ACK1 kinase in complex with the inhibitor cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol. Determined by X-ray diffraction at 3.0 Å resolution. Released 30 Jan 2013.

Method: X-ray diffraction
Resolution: 3.0 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,192
Mol. weight: 31.69 kDa
Ligands: 1G0
Released: 30 Jan 2013

Explore 4ID7 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4ID7 contains 17 α-helices and 14 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: 17 helices, 14 β-strands

Element	Residues	Length	Sheet
β-strand	120	1	1
β-strand	126-134	9	1
β-strand	139-146	8	1
β-strand	152-158	7	1
α-helix	171-183	13
β-strand	189	1	2
β-strand	192-195	4	1
β-strand	203-206	4	1
β-strand	212	1	2
α-helix	213-219	7
α-helix	226-245	20
β-strand	248-249	2	3
α-helix	255-257	3
β-strand	258-262	5	2
β-strand	265-268	4	2
β-strand	275-276	2	3
α-helix	277-278	2
β-strand	284-285	2	4
α-helix	286-287	2
α-helix	294-296	3
α-helix	299-304	6
β-strand	306-307	2	4
α-helix	309-324	16
α-helix	328-329	2
α-helix	336-341	6
α-helix	342-346	5
α-helix	350-353	4
α-helix	358-367	10
α-helix	372-374	3
α-helix	376-377	2
α-helix	378-388	11

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Activated CDC42 kinase 1	A	protein	273	Homo sapiens	Q07912 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>4ID7_1 Activated CDC42 kinase 1 (chains A)
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLKPDVLSQPEAMDDFIR
EVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQGHFLLGTLSRYAVQV
AEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFGLMRALPQNDDHYVMQEHRKVPFAW
CAPESLKTRTFSHASDTWMFGVTLWEMFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDC
PQDIYNVMVQCWAHKPEDRPTFVALRDFLLEAQ

Ligands and cofactors

ID	Name	Formula	Copies
1G0	cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol	C22 H20 N4 O2	1

Water and common crystallization additives (SO4) are not listed.

Primary citation

Discovery of potent, selective and orally bioavailable imidazo[1,5-a]pyrazine derived ACK1 inhibitors. Jin, M., Wang, J., Kleinberg, A. et al. Bioorg Med Chem Lett (2013) 23:979-984. DOI 10.1016/j.bmcl.2012.12.042 · PubMed

Other PDB entries of the same protein (UniProt Q07912 (AlphaFold model), which also has an AlphaFold model), best resolution first:

4HZR 1.31 Å, Crystal structure of Ack1 kinase domain
8THA 1.68 Å, 1TEL, non-compressed, double-helical crystal form
7KP6 1.79 Å, Structure of Ack1 kinase in complex with a selective inhibitor
8Q5P 1.81 Å, Structure of the lysine methyltransferase SETD2 in complex with a peptide derived from…
1U46 2.0 Å, Crystal Structure of the Unphosphorylated Kinase Domain of the Tyrosine Kinase ACK1
3EQR 2.0 Å, Crystal Structure of Ack1 with compound T74
1U4D 2.1 Å, Structure of the ACK1 Kinase Domain bound to Debromohymenialdisine
5ZXB 2.2 Å, Crystal structure of ACK1 with compound 10d
3EQP 2.3 Å, Crystal Structure of Ack1 with compound T95
4EWH 2.5 Å, Co-crystal structure of ACK1 with inhibitor
8FZ3 2.78 Å, Sterile Alpha Motif of Human Translocation ETS Leukemia, Non-Polymer Crystal Form
1U54 2.8 Å, Crystal Structures of the Phosphorylated and Unphosphorylated Kinase Domains of the…

Browse structure collections

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