8W13: MYST acetyltransferase domain

Name: PDB 8W13: Crystal structure of MYST acetyltransferase domain in complex with N-(1-(5-bromo-2-methoxyphenyl)-1H-1,2,3-triazol-4-yl)-2-methoxybenzenesulfonamide
Published: 2024-09-11
License: https://creativecommons.org/publicdomain/zero/1.0/
Keywords: transferase

Crystal structure of MYST acetyltransferase domain in complex with N-(1-(5-bromo-2-methoxyphenyl)-1H-1,2,3-triazol-4-yl)-2-methoxybenzenesulfonamide. Determined by X-ray diffraction at 1.81 Å resolution. Released 11 Sept 2024.

Method: X-ray diffraction
Resolution: 1.81 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,606
Mol. weight: 33.86 kDa
Ligands: A1AEW, ZN
Released: 11 Sept 2024

Explore 8W13 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8W13 contains 13 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: 13 helices, 16 β-strands

Element	Residues	Length	Sheet
α-helix	177-179	3
β-strand	181-184	4	1
β-strand	187-190	4	1
α-helix	199-203	5
β-strand	207-209	3	1
β-strand	216-217	2	1
α-helix	220-229	10
β-strand	238-243	6	2
β-strand	246-252	7	2
α-helix	257-268	12
β-strand	283-292	10	2
β-strand	295-305	11	2
β-strand	312-314	3	3
β-strand	317-319	3	2
α-helix	321-323	3
α-helix	328-342	15
β-strand	347	1	4
β-strand	348-349	2	3
α-helix	350	1
α-helix	353-354	2
α-helix	355-375	21
α-helix	382-389	8
β-strand	391	1	4
α-helix	393-402	10
β-strand	406-409	4	5
β-strand	412-415	4	5
α-helix	419-427	9
α-helix	440-442	3
β-strand	443	1	2

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Histone acetyltransferase KAT8	A	protein	278	Homo sapiens	Q9H7Z6 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>8W13_1 Histone acetyltransferase KAT8 (chains A)
GSTKVKYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQ
WRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEV
DRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEK
PLSDLGKLSYRSYWSSVLLENLRDFRGTLSIKDLSQMTSITQNDIISTLQSLNMVKYWKG
QHVICVTPKLVEEHLKSAQYKKPPITVDSVCLKWAPPK

Ligands and cofactors

ID	Name	Formula	Copies
A1AEW	N-[(1M)-1-(5-bromo-2-methoxyphenyl)-1H-1,2,3-triazol-4-yl]-2-methoxybenzene-1-s…	C16 H15 Br N4 O4 S	1
ZN	Zinc ion	Zn	1

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

Primary citation

Identification of triazolyl KAT6 inhibitors via a templated fragment approach. Chen, C., Pawley, S.B., Cote, J.M. et al. Bioorg Med Chem Lett (2024) 113:129948-129948. DOI 10.1016/j.bmcl.2024.129948 · PubMed

Other PDB entries of the same protein (UniProt Q9H7Z6 (AlphaFold model), which also has an AlphaFold model), best resolution first:

29UU 1.3 Å, KAT8 mutant (KAT6A surrogate, myst-cryst) in complex with KAT6A inhibitor example-41
9OOA 1.39 Å, Crystal structure of MYST acetyltransferase domain in complex with inhibitor 7
29UT 1.4 Å, KAT8 mutant (KAT6A surrogate, myst-cryst) in complex with KAT6A inhibitor compound 2
2PQ8 1.45 Å, MYST histone acetyltransferase 1
9OOF 1.68 Å, Crystal structure of MYST acetyltransferase domain in complex with inhibitor 10e
29TM 1.7 Å, KAT8 mutant (KAT6A surrogate, myst-cryst) in complex with KAT6A inhibitor bay-7728
6OIN 1.7 Å, Crystal structure of MYST acetyltransferase domain in complex with inhibitor CTX-124143
6OIO 1.7 Å, Crystal structure of MYST acetyltransferase domain in complex with inhibitor 60
6OIQ 1.75 Å, Crystal structure of MYST acetyltransferase domain in complex with inhibitor 63
6OWI 1.75 Å, Crystal structure of MYST acetyltransferase domain in complex with inhibitor 85
5WCI 1.78 Å, Human MYST histone acetyltransferase 1
29TN 1.8 Å, KAT8 mutant (KAT6A surrogate, myst-cryst) in complex with KAT6A inhibitor compound 38

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