4EWH: Co-crystal structure of ACK1 with inhibitor

Co-crystal structure of ACK1 with inhibitor. Determined by X-ray diffraction at 2.5 Å resolution. Released 19 Sept 2012.

Method: X-ray diffraction
Resolution: 2.5 Å
Organism: Homo sapiens
Chains: 2
Atoms: 4,502
Mol. weight: 63.99 kDa
Ligands: T77
Released: 19 Sept 2012

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

Secondary structure: helices and β-sheets

4EWH contains 40 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: 21 helices, 14 β-strands

Element	Residues	Length	Sheet
β-strand	119-120	2	1
α-helix	121-122	2
α-helix	123-125	3
β-strand	126-135	10	1
β-strand	138-146	9	1
β-strand	152-159	8	1
α-helix	168-181	14
β-strand	189	1	5
α-helix	190-191	2
β-strand	192-196	5	1
α-helix	201	1
β-strand	202-206	5	1
β-strand	211-212	2	5
α-helix	213-219	7
α-helix	226-245	20
β-strand	248-249	2	6
α-helix	255-257	3
β-strand	258-262	5	5
β-strand	265-268	4	5
β-strand	275-276	2	6
α-helix	277-278	2
β-strand	284-285	2	7
α-helix	286-287	2
α-helix	294-296	3
α-helix	299-304	6
β-strand	306-307	2	7
α-helix	309-324	16
α-helix	328-329	2
α-helix	336-340	5
α-helix	341-346	6
α-helix	350-353	4
α-helix	358-367	10
α-helix	372-374	3
α-helix	376-377	2
α-helix	378-386	9

Chain B: 19 helices, 14 β-strands

Element	Residues	Length	Sheet
β-strand	119-120	2	1
α-helix	123-125	3
β-strand	126-135	10	1
β-strand	138-146	9	1
β-strand	152-159	8	1
α-helix	168-181	14
β-strand	189	1	2
α-helix	190-191	2
β-strand	192-196	5	1
α-helix	201	1
β-strand	202-206	5	1
β-strand	211-212	2	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	294-296	3
α-helix	299-304	6
β-strand	306-307	2	4
α-helix	309-323	15
α-helix	328-329	2
α-helix	336-340	5
α-helix	341-345	5
α-helix	350-353	4
α-helix	358-367	10
α-helix	372-374	3
α-helix	376-377	2
α-helix	378-386	9

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Activated CDC42 kinase 1	A, B	protein	275	Homo sapiens	Q07912 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4EWH_1 Activated CDC42 kinase 1 (chains A, B)
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLKPDVLSQPEAMDDFIR
EVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQGHFLLGTLSRYAVQV
AEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFGLMRALPQNDDHYVMQEHRKVPFAW
CAPESLKTRTFSHASDTWMFGVTLWEMFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDC
PQDIYNVMVQCWAHKPEDRPTFVALRDFLLEAQPT

Ligands and cofactors

ID	Name	Formula	Copies
T77	6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-…	C26 H29 N5 O S2	2

Primary citation

Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors. Jiao, X., Kopecky, D.J., Liu, J. et al. Bioorg Med Chem Lett (2012) 22:6212-6217. DOI 10.1016/j.bmcl.2012.08.020 · 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
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…
6VQM 2.87 Å, Crystal Structure Analysis of human ACK1

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