7N93: P70 S6K1

P70 S6K1 in complex with MSC2363318A-1. Determined by X-ray diffraction at 2.74 Å resolution. Released 6 Jul 2022.

Method: X-ray diffraction
Resolution: 2.74 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,062
Mol. weight: 77.99 kDa
Ligands: 1SK
Released: 6 Jul 2022

Explore 7N93 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7N93 contains 35 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: 18 helices, 10 β-strands

Element	Residues	Length	Sheet
α-helix	88-90	3
β-strand	91-100	10	1
β-strand	103-110	8	1
β-strand	119-126	8	1
α-helix	127-131	5
α-helix	134-149	16
β-strand	155	1	2
β-strand	158-164	7	1
β-strand	167-172	6	1
α-helix	173-174	2
β-strand	178-179	2	2
α-helix	180-187	8
α-helix	192-211	20
α-helix	221-223	3
β-strand	224-226	3	2
β-strand	232-234	3	2
α-helix	262-265	4
α-helix	274-288	15
α-helix	298-307	10
α-helix	308-310	3
α-helix	318-327	10
α-helix	332-334	3
α-helix	343-347	5
α-helix	350-352	3
α-helix	357-361	5
α-helix	366-367	2
α-helix	384-387	4
β-strand	413-414	2	1

Chain B: 17 helices, 10 β-strands

Element	Residues	Length	Sheet
α-helix	88-90	3
β-strand	91-99	9	3
β-strand	103-110	8	3
β-strand	119-126	8	3
α-helix	127-131	5
α-helix	134-149	16
β-strand	155	1	4
β-strand	158-163	6	3
β-strand	167-173	7	3
β-strand	179	1	4
α-helix	180-185	6
α-helix	192-211	20
β-strand	224-226	3	4
β-strand	232-234	3	4
α-helix	262-265	4
α-helix	272-274	3
α-helix	275-288	14
α-helix	299-306	8
α-helix	309-310	2
α-helix	318-327	10
α-helix	343-347	5
α-helix	350-352	3
α-helix	357-362	6
α-helix	366-367	2
α-helix	384-387	4
α-helix	390-391	2
β-strand	413-414	2	3

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Ribosomal protein S6 kinase beta-1	A, B	protein	340	Homo sapiens	P23443 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>7N93_1 Ribosomal protein S6 kinase beta-1 (chains A, B)
GPEKIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMIVRNAKDTAHTK
AERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAE
ISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESIHDGTVTHTFCGTIEYMA
PEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEAR
DLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPLLQSEEDVSQ
FDSKFTRQTPVDSPDDSTLSESANQVFLGFEYVAPSVLES

Ligands and cofactors

ID	Name	Formula	Copies
1SK	4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)qu…	C21 H19 Cl F3 N5 O	2

Primary citation

Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. DeSelm, L., Huck, B., Lan, R. et al. J Med Chem (2021) 64:14603-14619. DOI 10.1021/acs.jmedchem.1c01087 · PubMed

Other PDB entries of the same protein (UniProt P23443 (AlphaFold model), which also has an AlphaFold model), best resolution first:

5WBH 1.75 Å, Structure of the FRB domain of mTOR bound to a substrate recruitment peptide of S6K1
3WF7 1.85 Å, Crystal structure of S6K1 kinase domain in complex with a purine derivative…
3WF8 1.98 Å, Crystal structure of S6K1 kinase domain in complex with a quinoline derivative…
3WE4 2.0 Å, Crystal structure of S6K1 kinase domain in complex with a pyrimidine derivative…
3WF6 2.03 Å, Crystal structure of S6K1 kinase domain in complex with a pyrazolopyrimidine derivative…
3WF9 2.04 Å, Crystal structure of S6K1 kinase domain in complex with a quinoline derivative…
3WF5 2.1 Å, Crystal structure of S6K1 kinase domain in complex with a pyrazolopyrimidine derivative…
4L3J 2.1 Å, Crystal structures of human p70S6K1 kinase domain
4L3L 2.1 Å, Crystal structures of human p70S6K1 kinase domain (Zinc anomalous)
3A62 2.35 Å, Crystal structure of phosphorylated p70S6K1
4RLO 2.53 Å, Human p70s6k1 with ruthenium-based inhibitor EM5
4RLP 2.79 Å, Human p70s6k1 with ruthenium-based inhibitor FL772

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