5ZXB: ACK1 with compound 10d

Crystal structure of ACK1 with compound 10d. Determined by X-ray diffraction at 2.2 Å resolution. Released 26 Sept 2018.

Method: X-ray diffraction
Resolution: 2.2 Å
Organism: Homo sapiens
Chains: 2
Atoms: 4,073
Mol. weight: 64.17 kDa
Ligands: 9KO
Released: 26 Sept 2018

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

Secondary structure: helices and β-sheets

5ZXB contains 37 α-helices and 20 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, 10 β-strands

Element	Residues	Length	Sheet
β-strand	119-120	2	1
α-helix	123-125	3
β-strand	126-133	8	1
β-strand	140-146	7	1
β-strand	152-159	8	1
α-helix	171-182	12
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	221-223	3
α-helix	226-245	20
α-helix	255-257	3
β-strand	258-262	5	2
β-strand	265-268	4	2
α-helix	294-296	3
α-helix	299-304	6
α-helix	309-324	16
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	378-388	11

Chain B: 18 helices, 10 β-strands

Element	Residues	Length	Sheet
β-strand	119-120	2	1
α-helix	123-125	3
β-strand	126-133	8	1
β-strand	140-146	7	1
β-strand	152-159	8	1
α-helix	170-182	13
β-strand	189	1	3
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	3
α-helix	213-218	6
α-helix	227-245	19
α-helix	255-257	3
β-strand	258-262	5	3
β-strand	265-268	4	3
α-helix	294-296	3
α-helix	299-304	6
α-helix	309-324	16
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	378-388	11

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

>5ZXB_1 Activated CDC42 kinase 1 (chains A, B)
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLKPDVLSQPEAMDDFIR
EVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQGHFLLGTLSRYAVQV
AEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFGLMRALPQNDDHYVMQEHRKVPFAW
CAPESLKTRTFSHASDTWMFGVTLWEMFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDC
PQDIYNVMVQCWAHKPEDRPTFVALRDFLLEAQPT

Ligands and cofactors

ID	Name	Formula	Copies
9KO	N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihy…	C33 H32 F3 N9 O3	2

Primary citation

First SAR Study for Overriding NRAS Mutant Driven Acute Myeloid Leukemia. Cho, H., Shin, I., Ju, E. et al. J Med Chem (2018) 61:8353-8373. DOI 10.1021/acs.jmedchem.8b00882 · 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
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…
6VQM 2.87 Å, Crystal Structure Analysis of human ACK1

Browse structure collections

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