9FSH: HECT domain of Smurf 2

Name: PDB 9FSH: Crystal structure of the HECT domain of Smurf 2 in complex with inhibitor 8
Published: 2025-04-16
License: https://creativecommons.org/publicdomain/zero/1.0/
Keywords: ligase

Crystal structure of the HECT domain of Smurf 2 in complex with inhibitor 8. Determined by X-ray diffraction at 2.08 Å resolution. Released 16 Apr 2025.

Method: X-ray diffraction
Resolution: 2.08 Å
Organism: Homo sapiens
Chains: 1
Atoms: 3,338
Mol. weight: 58.67 kDa
Ligands: PO4, TJQ
Released: 16 Apr 2025

Explore 9FSH in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

9FSH contains 25 α-helices and 16 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: 25 helices, 16 β-strands

Element	Residues	Length	Sheet
α-helix	370-386	17
β-strand	392-397	6	1
α-helix	402-411	10
α-helix	415-419	5
β-strand	421-426	6	1
α-helix	434-448	15
α-helix	452-454	3
β-strand	457-459	3	2
β-strand	467-469	3	2
α-helix	473-475	3
α-helix	479-495	17
α-helix	506-512	7
α-helix	515-517	3
α-helix	519-521	3
α-helix	522-525	4
α-helix	527-538	12
β-strand	548	1	3
β-strand	550-555	6	4
β-strand	558-563	6	4
α-helix	568-570	3
β-strand	572	1	3
α-helix	578-590	13
α-helix	595-606	12
α-helix	611-614	4
α-helix	619-627	9
β-strand	628	1	5
α-helix	634-639	6
β-strand	641-644	4	6
α-helix	651-662	12
α-helix	665-676	12
α-helix	680	1
β-strand	681	1	5
α-helix	682	1
α-helix	686-688	3
β-strand	690	1	7
β-strand	695	1	7
β-strand	698-702	5	6
α-helix	710-711	2
β-strand	712-714	3	6
β-strand	719-722	4	6
α-helix	728-739	12

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
E3 ubiquitin-protein ligase SMURF2	A	protein	499	Homo sapiens	Q9HAU4 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>9FSH_1 E3 ubiquitin-protein ligase SMURF2 (chains A)
GPDLPEGYEQRTTQQGQVYFLHTQTGVSTWHDPRVPRDLSNINCEELGPLPPGWEIRNTA
TGRVYFVDHNNRTTQFTDPRLSANLHLVLNRQNQLKDQQQQQVVSLCPDDTECLTVPRYK
RDLVQKLKILRQELSQQQPQAGHCRIEVSREEIFEESYRQVMKMRPKDLWKRLMIKFRGE
EGLDYGGVAREWLYLLSHEMLNPYYGLFQYSRDDIYTLQINPDSAVNPEHLSYFHFVGRI
MGMAVFHGHYIDGGFTLPFYKQLLGKSITLDDMELVDPDLHNSLVWILENDITGVLDHTF
CVEHNAYGEIIQHELKPNGKSIPVNEENKKEYVRLYVNWRFLRGIEAQFLALQKGFNEVI
PQHLLKTFDEKELELIICGLGKIDVNDWKVNTRLKHCTPDSNIVKWFWKAVEFFDEERRA
RLLQFVTGSSRVPLQGFKALQGAAGPRLFTIHQIDACTNNLPKAHTCFNRIDIPPYESYE
KLYEKLLTAIEETCGFAVE

Ligands and cofactors

ID	Name	Formula	Copies
PO4	Phosphate ion	O4 P	1
TJQ	ethyl 5-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]-2,4-dimethyl-1~{H}-pyrrole…	C20 H24 N2 O5	1

Primary citation

Therapeutic potential of allosteric HECT E3 ligase inhibition. Rothman, A.M.K., Florentin, A., Zink, F. et al. Cell (2025) 188:2603. DOI 10.1016/j.cell.2025.03.001 · PubMed

Other PDB entries of the same protein (UniProt Q9HAU4 (AlphaFold model), which also has an AlphaFold model), best resolution first:

1ZVD 2.1 Å, Regulation of Smurf2 Ubiquitin Ligase Activity by Anchoring the E2 to the HECT domain
6FX4 2.5 Å, Disulfide between E3 HECT ligase Smurf2 and Ubiquitin G76C
7M3Q 2.5 Å, Structure of the Smurf2 HECT Domain with a High Affinity Ubiquitin Variant (UbV)
2DJY Solution structure of Smurf2 WW3 domain-Smad7 PY peptide complex
2JQZ Solution Structure of the C2 domain of human Smurf2
2KXQ Solution Structure of Smurf2 WW2 and WW3 bound to Smad7 PY motif containing peptide
2LTZ Smurf2 WW3 domain in complex with a Smad7 derived peptide

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