3WF7: S6K1 kinase domain

Crystal structure of S6K1 kinase domain in complex with a purine derivative 1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide. Determined by X-ray diffraction at 1.85 Å resolution. Released 6 Aug 2014.

Method: X-ray diffraction
Resolution: 1.85 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,570
Mol. weight: 37.73 kDa
Ligands: FS9, ZN
Released: 6 Aug 2014

Explore 3WF7 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3WF7 contains 15 α-helices and 9 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: 15 helices, 9 β-strands

Element	Residues	Length	Sheet
α-helix	88-90	3
β-strand	91-99	9	1
β-strand	103-110	8	1
β-strand	119-126	8	1
α-helix	127-132	6
α-helix	137-149	13
β-strand	155	1	2
β-strand	158-164	7	1
β-strand	167-173	7	1
β-strand	179	1	2
α-helix	180-187	8
α-helix	192-212	21
α-helix	221-223	3
β-strand	224-226	3	2
β-strand	232-234	3	2
α-helix	262-265	4
α-helix	273-288	16
α-helix	298-307	10
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

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Ribosomal protein S6 kinase beta-1	A	protein	329	Homo sapiens	P23443 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>3WF7_1 Ribosomal protein S6 kinase beta-1 (chains A)
GSFTSSGSVNRGPEKIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMI
VRNAKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIF
MEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESIHDGTVT
HTFCGTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKL
NLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFK
PLLQSEEDVSQFDSKFTRQTPVDSPDDST

Ligands and cofactors

ID	Name	Formula	Copies
FS9	1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide	C18 H17 F3 N6 O	1
ZN	Zinc ion	Zn	1

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

Primary citation

Crystal structures of the S6K1 kinase domain in complexes with inhibitors. Niwa, H., Mikuni, J., Sasaki, S. et al. J Struct Funct Genomics (2014) 15:153-164. DOI 10.1007/s10969-014-9188-8 · 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
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
7N93 2.74 Å, P70 S6K1 in complex with MSC2363318A-1
4RLP 2.79 Å, Human p70s6k1 with ruthenium-based inhibitor FL772

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