9F9K: MUS81-EME1 bound by compound 15

Crystal structure of MUS81-EME1 bound by compound 15. Determined by X-ray diffraction at 2.73 Å resolution. Released 3 Jul 2024.

Method: X-ray diffraction
Resolution: 2.73 Å
Organism: Homo sapiens
Chains: 4
Atoms: 4,919
Mol. weight: 141.27 kDa
Ligands: MG, A1IA7
Released: 3 Jul 2024

Explore 9F9K in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

9F9K contains 27 α-helices and 35 β-strands across 4 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: 6 helices, 10 β-strands

Element	Residues	Length	Sheet
β-strand	261-262	2	1
β-strand	267-274	8	2
α-helix	286-293	8
β-strand	298-301	4	2
β-strand	308-314	7	2
β-strand	325-336	12	2
α-helix	337-345	9
α-helix	349-357	9
β-strand	363-369	7	2
α-helix	381-393	13
β-strand	398-402	5	2
α-helix	405-423	19
β-strand	428-430	3	1
β-strand	452-453	2	1
β-strand	455	1	2
α-helix	456-459	4

Chain B: 8 helices, 7 β-strands

Element	Residues	Length	Sheet
β-strand	253-256	4	3
α-helix	258-261	4
α-helix	266-275	10
β-strand	279-282	4	3
β-strand	290-294	5	3
α-helix	307	1
β-strand	308	1	3
α-helix	309	1
β-strand	311-317	7	3
α-helix	318-327	10
α-helix	343-354	12
β-strand	358-364	7	3
α-helix	406-418	13
β-strand	422-426	5	3
α-helix	429-445	17

Chain C: 7 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	262	1	4
β-strand	267-274	8	5
α-helix	286-292	7
β-strand	298-301	4	5
β-strand	308-314	7	5
β-strand	325-336	12	5
α-helix	337-345	9
α-helix	348-357	10
β-strand	363-369	7	5
α-helix	381-393	13
β-strand	398-402	5	5
α-helix	405-423	19
α-helix	426-427	2
β-strand	428	1	4
β-strand	429-430	2	6
β-strand	452-453	2	6
β-strand	455	1	5
α-helix	456-459	4

Chain D: 6 helices, 7 β-strands

Element	Residues	Length	Sheet
β-strand	253-256	4	7
α-helix	258-262	5
α-helix	266-275	10
β-strand	279-282	4	7
β-strand	290-294	5	7
β-strand	308	1	7
β-strand	311-317	7	7
α-helix	318-325	8
α-helix	343-354	12
β-strand	358-364	7	7
α-helix	407-418	12
β-strand	422-426	5	7
α-helix	429-444	16

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Crossover junction endonuclease MUS81	A, C	protein	308	Homo sapiens	Q96NY9 (AlphaFold model)
Crossover junction endonuclease EME1	B, D	protein	326	Homo sapiens	Q96AY2 (AlphaFold model)

Sequence of entity 1 (A, C), FASTA

>9F9K_1 Crossover junction endonuclease MUS81 (chains A, C)
GSSAELASEAGVQQQPLELRPGEYRVLLCVDIGETRGGGHRPELLRELQRLHVTHTVRKL
HVGDFVWVAQETNPRDPANPGELVLDHIVERKRLDDLCSSIIDGRFREQKFRLKRCGLER
RVYLVEEHGSVHNLSLPESTLLQAVTNTQVIDGFFVKRTADIKESAAYLALLTRGLQRLY
QGHTLRSRPWGTPGNPESGAMTSPNPLCSLLTFSDFNAGAIKNKAQSVREVFARQLMQVR
GVSGEKAAALVDRYSTPASLLAAYDACATPKEQETLLSTIKCGRLQRNLGPALSRTLSQL
YCSYGPLT

Sequence of entity 2 (B, D), FASTA

>9F9K_2 Crossover junction endonuclease EME1 (chains B, D)
GEECLKHIIVVLDPVLLQMEGGGQLLGALQTMECRCVIEAQAVPCSVTWRRRAGPSEDRE
DWVEEPTVLVLLRAEAFVSMIDNGKQGSLDSTMKGKETLQGFVTDITAKTAGKALSLVIV
DQEKCFSAQNPPRRGKQGANKQTKKQQQRQPEASIGSMVSRVDAEEALVDLQLHTEAQAQ
IVQSWKELADFTCAFTKAVAEAPFKKLRDETTFSFCLESDWAGGVKVDLAGRGLALVWRR
QIQQLNRVSLEMASAVVNAYPSPQLLVQAYQQCFSDKERQNLLADIQVRRGEGVTSTSRR
IGPELSRRIYLQMTTLQPHLSLDSAD

Ligands and cofactors

ID	Name	Formula	Copies
MG	Magnesium ion	Mg	2
A1IA7	5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid	C17 H12 N2 O4	2

Primary citation

Fragment-Based Discovery of Novel MUS81 Inhibitors. Collie, G.W., Borjesson, U., Chen, Y. et al. ACS Med Chem Lett (2024) 15:1151-1158. DOI 10.1021/acsmedchemlett.3c00453 · PubMed

Other PDB entries of the same protein (UniProt Q96NY9 (AlphaFold model), which also has an AlphaFold model), best resolution first:

7BU5 1.8 Å, Crystal Structure of Human SLX4 and MUS81
9F9L 2.02 Å, Crystal structure of MUS81-EME1 bound by compound 16.
9F98 2.15 Å, Crystal structure of MUS81-EME1, apo form.
9F9M 2.47 Å, Crystal structure of MUS81-EME1 bound by compound 21.
4P0P 2.8 Å, Crystal structure of Human Mus81-Eme1 in complex with 5'-flap DNA, and Mg2+
9F99 2.8 Å, Crystal structure of MUS81-EME1 bound by compound 10.
4P0Q 2.85 Å, Crystal structure of Human Mus81-Eme1 in complex with 5'-flap DNA
9F9A 2.91 Å, Crystal structure of MUS81-EME1 bound by compound 12.
7F6L 3.2 Å, Crystal structure of human MUS81-EME2 complex
2ZIX 3.5 Å, Crystal structure of the Mus81-Eme1 complex
4P0S 6.0 Å, human Mus81-Eme1-3'flap DNA complex
4P0R 6.5 Å, human Mus81-Eme1-3'flap DNA complex

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