5KE2: SETDB1 Tudor domain

Crystal structure of SETDB1 Tudor domain in complex with inhibitor XST06472A. Determined by X-ray diffraction at 1.56 Å resolution. Released 13 Jul 2016.

Method: X-ray diffraction
Resolution: 1.56 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,014
Mol. weight: 25.82 kDa
Ligands: 6S4
Released: 13 Jul 2016

Explore 5KE2 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5KE2 contains 7 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: 7 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	247-248	2	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
α-helix	396-399	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

>5KE2_1 Histone-lysine N-methyltransferase SETDB1 (chains A)
ENLYFQGDLIVSMRILGKKRTKTWHKGTLIAIQTVGPGKKYKVKFDNKGKSLLSGNHIAY
DYHPPADKLYVGSRVVAKYKDGNQVWLYAGIVAETPNVKNKLRFLIFFDDGYASYVTQSE
LYPICRPLKKTWEDIEDISCRDFIEEYVTAYPNRPMVLLKSGQLIKTEWEGTWWKSRVEE
VDGSLVRILFLDDKRCEWIYRGSTRLEPMFSMK

Ligands and cofactors

ID	Name	Formula	Copies
6S4	(3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide	C14 H20 N2 O	1

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

Primary citation

Crystal structure of SETDB1 Tudor domain in complex with inhibitor xst06472a. Iqbal, A., Mader, P., Dong, A. et al. To be published.

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
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
6AU2 1.63 Å, Crystal structure of SETDB1 Tudor domain with aryl triazole fragments

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