7TB1: STUB1 with a macrocyclic peptide

Crystal structure of STUB1 with a macrocyclic peptide. Determined by X-ray diffraction at 1.78 Å resolution. Released 27 Jul 2022.

Method: X-ray diffraction
Resolution: 1.78 Å
Organisms: Homo sapiens, synthetic construct
Chains: 4
Atoms: 2,468
Mol. weight: 33.91 kDa
Ligands: I1J
Released: 27 Jul 2022

Explore 7TB1 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7TB1 contains 14 α-helices and 0 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: 7 helices, 0 β-strands

Element	Residues	Length
α-helix	26-38	13
α-helix	42-55	14
α-helix	60-72	13
α-helix	76-89	14
α-helix	94-106	13
α-helix	110-126	17
α-helix	134-150	17

Chain B: 7 helices, 0 β-strands

Element	Residues	Length
α-helix	26-38	13
α-helix	42-55	14
α-helix	60-72	13
α-helix	76-89	14
α-helix	94-106	13
α-helix	110-127	18
α-helix	134-147	14

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
E3 ubiquitin-protein ligase CHIP	A, B	protein	140	Homo sapiens	Q9UNE7 (AlphaFold model)
Ala-cys-ser-ser-ile-trp-cys-pro-asp-gly	C, D	protein	10	synthetic construct

Sequence of entity 1 (A, B), FASTA

>7TB1_1 E3 ubiquitin-protein ligase CHIP (chains A, B)
GGGGGSPEKSPSAQELKEQGNRLFVGRKYPEAAACYGRAITRNPLVAVYYTNRALCYLKM
QQHEQALADCRRALELDGQSVKAHFFLGQCQLEMESYDEAIANLQRAYSLAKEQRLNFGD
DIPSALRIAKKKRWNSIEER

Sequence of entity 2 (C, D), FASTA

>7TB1_2 ALA-CYS-SER-SER-ILE-TRP-CYS-PRO-ASP-GLY (chains C, D)
ACSSIWCPDG

Ligands and cofactors

ID	Name	Formula	Copies
I1J	1,3-bis(sulfanyl)propan-2-one	C3 H6 O S2	2

Primary citation

Discovery and Structure-Based Design of Macrocyclic Peptides Targeting STUB1. Ng, S., Brueckner, A.C., Bahmanjah, S. et al. J Med Chem (2022). DOI 10.1021/acs.jmedchem.2c00406 · PubMed

Other PDB entries of the same protein (UniProt Q9UNE7 (AlphaFold model), which also has an AlphaFold model), best resolution first:

9QFY 1.06 Å, Structure of CHIP E3 ubiquitin ligase TPR domain in complex with compound 9.
6NSV 1.3 Å, Crystal structure of the human CHIP TPR domain in complex with a 5mer acetylated…
9QFS 1.33 Å, Structure of CHIP E3 ubiquitin ligase TPR domain in complex with compound 8.
9QEU 1.35 Å, Structure of CHIP E3 ubiquitin ligase TPR domain in complex with compound 1
8GCK 1.37 Å, Crystal structure of the human CHIP-TPR domain in complex with a 6mer acetylated tau…
8EI0 1.47 Å, Crystal structure of the STUB1 TPR domain in complex with H318, a Helicon Polypeptide
6EFK 1.5 Å, Crystal structure of the human CHIP TPR domain in complex with a 5mer acetylated HSP70…
9QF1 1.51 Å, Structure of CHIP E3 ubiquitin ligase TPR domain in complex with compound 2
8F16 1.56 Å, Structure of the STUB1 TPR domain in complex with H203, an all-D Helicon Polypeptide
9DYB 1.6 Å, CHIP-TPR in complex with the phosphorylated Hsp70 tail
8SUV 1.63 Å, CHIP-TPR in complex with the C-terminus of CHIC2
8F14 1.69 Å, Structure of the STUB1 TPR domain in complex with H201, an all-D Helicon Polypeptide

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