8PAV: MST1 with a MAP4K1 SMOL inhibitor

Crystal structure of MST1 with a MAP4K1 SMOL inhibitor. Determined by X-ray diffraction at 1.9 Å resolution. Released 26 Jun 2024.

Method: X-ray diffraction
Resolution: 1.9 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,049
Mol. weight: 72.49 kDa
Ligands: XOZ, CXS
Released: 26 Jun 2024

Explore 8PAV in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8PAV contains 40 α-helices and 26 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, 13 β-strands

Element	Residues	Length	Sheet
α-helix	26-29	4
β-strand	30-37	8	1
β-strand	43-49	7	1
β-strand	55-62	8	1
α-helix	68-79	12
β-strand	85	1	2
β-strand	88-94	7	1
β-strand	97-103	7	1
β-strand	108-109	2	2
α-helix	110-117	8
α-helix	120-122	3
α-helix	123-142	20
β-strand	145-146	2	3
α-helix	152-154	3
β-strand	155-157	3	2
β-strand	163-165	3	2
β-strand	172-173	2	3
β-strand	181	1	4
α-helix	188-190	3
α-helix	193-196	4
β-strand	201	1	4
α-helix	205-219	15
α-helix	229-235	7
α-helix	240-242	3
α-helix	247-249	3
α-helix	252-261	10
α-helix	270-271	2
α-helix	272-276	5
α-helix	279-282	4
α-helix	284-286	3
α-helix	287-290	4
α-helix	291-297	7

Chain B: 21 helices, 13 β-strands

Element	Residues	Length	Sheet
α-helix	19-22	4
α-helix	26-29	4
β-strand	30-37	8	5
β-strand	44-49	6	5
β-strand	55-62	8	5
α-helix	67-78	12
β-strand	85	1	6
α-helix	86-87	2
β-strand	88-94	7	5
β-strand	97-103	7	5
β-strand	108-109	2	6
α-helix	110-117	8
α-helix	120-122	3
α-helix	123-142	20
β-strand	145-146	2	7
α-helix	152-154	3
β-strand	155-157	3	6
β-strand	163-165	3	6
β-strand	172-173	2	7
β-strand	181	1	8
α-helix	188-190	3
α-helix	193-196	4
β-strand	201	1	8
α-helix	205-219	15
α-helix	229-235	7
α-helix	240-242	3
α-helix	247-249	3
α-helix	252-261	10
α-helix	270-271	2
α-helix	272-276	5
α-helix	279-282	4
α-helix	284-286	3
α-helix	287-290	4
α-helix	291-298	8

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Serine/threonine-protein kinase 4 37kDa subunit	A, B	protein	312	Homo sapiens	Q13043 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>8PAV_1 Serine/threonine-protein kinase 4 37kDa subunit (chains A, B)
GMETVQLRNPPRRQLKKLDEDSLTKQPEEVFDVLEKLGEGSYGSVYKAIHKETGQIVAIK
QVPVESDLQEIIKEISIMQQCDSPHVVKYYGSYFKNTDLWIVMEYCGAGSVSDIIRLRNK
TLTEDEIATILQSTLKGLEYLHFMRKIHRDIKAGNILLNTEGHAKLADFGVAGQLTDTMA
KRNTVIGTPFWMAPEVIQEIGYNCVADIWSLGITAIEMAEGKPPYADIHPMRAIFMIPTN
PPPTFRKPELWSDNFTDFVKQCLVKSPEQRATATQLLQHPFVRSAKGVSILRDLINEAMD
VKLKRQESQQRE

Ligands and cofactors

ID	Name	Formula	Copies
XOZ	1-[3,5-bis(fluoranyl)-4-[[3-(1,3-thiazol-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl…	C20 H17 F2 N5 O3 S	2
CXS	3-cyclohexyl-1-propylsulfonic acid	C9 H19 N O3 S	1

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

Primary citation

Discovery of BAY-405: An Azaindole-Based MAP4K1 Inhibitor for the Enhancement of T-Cell Immunity against Cancer. Mowat, J., Carretero, R., Leder, G. et al. J Med Chem (2024) 67:17429-17453. DOI 10.1021/acs.jmedchem.4c01325 · PubMed

Other PDB entries of the same protein (UniProt Q13043 (AlphaFold model), which also has an AlphaFold model), best resolution first:

4NR2 2.0 Å, Crystal structure of STK4 (MST1) SARAH domain
8A5J 2.12 Å, Crystal structure of Human STE20-like kinase 1, MST1 in complex with compound XMU-MP-1
8PAW 2.14 Å, Crystal structure of MST1 with a MAP4K1 SMOL inhibitor
3COM 2.2 Å, Crystal structure of Mst1 kinase
4OH8 2.28 Å, Crystal Structure of the human MST1-RASSF5 SARAH heterodimer
5TWG 2.3 Å, human MOB1A bound to human MST1 phosphorylated T353 peptide
9VX3 2.39 Å, Crystal structure of the peptide-bound form of HisMab-1 Fv-clasp
5TWH 2.5 Å, human MOB1A bound to MST1 phosphorylated T367 peptide
7CEA 2.55 Å, Crystal structure of HUTS-4 Fv-clasp fragment
6YAT 2.58 Å, Crystal structure of STK4 (MST1) in complex with compound 6
9IIC 2.78 Å, Crystal structure of HOIP RING2-LDD in complex with STK4 KD domain
7CEB 2.89 Å, Crystal structure of alpha6beta1 integrin headpiece

Browse structure collections

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