6AU2: SETDB1 Tudor domain with aryl triazole fragments

Crystal structure of SETDB1 Tudor domain with aryl triazole fragments. Determined by X-ray diffraction at 1.63 Å resolution. Released 11 Oct 2017.

Method: X-ray diffraction
Resolution: 1.63 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,058
Mol. weight: 26.1 kDa
Ligands: CGJ
Released: 11 Oct 2017

Explore 6AU2 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6AU2 contains 6 α-helices and 19 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: 6 helices, 19 β-strands

Element	Residues	Length	Sheet
β-strand	191-192	2	1
β-strand	194-195	2	2
β-strand	198-199	2	2
β-strand	203-207	5	1
β-strand	213-224	12	1
β-strand	227-234	8	1
β-strand	239-242	4	1
α-helix	244-246	3
β-strand	247-249	3	1
α-helix	252-254	3
α-helix	255-257	3
β-strand	263-268	6	3
β-strand	275-283	9	3
β-strand	293-297	5	3
β-strand	302-305	4	3
α-helix	307-309	3
β-strand	310-312	3	3
β-strand	313	1	1
α-helix	320-323	4
α-helix	327-339	13
β-strand	353-358	6	4
β-strand	361-371	11	4
β-strand	374-379	6	4
β-strand	384-389	6	4
β-strand	395	1	4

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Histone-lysine N-methyltransferase SETDB1	A	protein	213	Homo sapiens	Q15047 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6AU2_1 Histone-lysine N-methyltransferase SETDB1 (chains A)
ENLYFQGDLIVSMRILGKKRTKTWHKGTLIAIQTVGPGKKYKVKFDNKGKSLLSGNHIAY
DYHPPADKLYVGSRVVAKYKDGNQVWLYAGIVAETPNVKNKLRFLIFFDDGYASYVTQSE
LYPICRPLKKTWEDIEDISCRDFIEEYVTAYPNRPMVLLKSGQLIKTEWEGTWWKSRVEE
VDGSLVRILFLDDKRCEWIYRGSTRLEPMFSMK

Ligands and cofactors

ID	Name	Formula	Copies
CGJ	1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine	C11 H11 N3 O	1

Water and common crystallization additives (UNX, EDO, SO4, BME) are not listed.

Primary citation

Identification and characterization of the first fragment hits for SETDB1 Tudor domain. Mader, P., Mendoza-Sanchez, R., Iqbal, A. et al. Bioorg Med Chem (2019) 27:3866-3878. DOI 10.1016/j.bmc.2019.07.020 · PubMed

Other PDB entries of the same protein (UniProt Q15047 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6BHD 1.25 Å, Crystal structure of SETDB1 with a modified H3 peptide
9CUX 1.27 Å, Crystal Structure of SETDB1 Tudor domain in complex with UNC100016
6BHE 1.35 Å, Crystal structure of SETDB1 with a modified H3 peptide
6BHI 1.4 Å, Crystal structure of SETDB1 with a modified H3 peptide
6BHG 1.45 Å, Crystal structure of SETDB1 with a modified H3 peptide
5KCO 1.47 Å, SETDB1 in complex with an early stage, low affinity fragment candidate modelled at…
9CUW 1.53 Å, Crystal Structure of SETDB1 Tudor domain in complex with UNC100013
5KE2 1.56 Å, Crystal structure of SETDB1 Tudor domain in complex with inhibitor XST06472A
5QT1 1.58 Å, PanDDA analysis group deposition -- Partial occupancy interpretation of PanDDA event…
5QT2 1.59 Å, PanDDA analysis group deposition -- Partial occupancy interpretation of PanDDA event…
4X3S 1.6 Å, Crystal structure of chromobox homology 7 (CBX7) with SETDB1-1170me3 Peptide
7CD9 1.6 Å, Crystal Structure of SETDB1 tudor domain in complexed with Compound 6

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