8CDQ: Myosin-A

Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 and Mg.ATP-gamma-S. Determined by X-ray diffraction at 2.21 Å resolution. Released 21 Jun 2023.

Method: X-ray diffraction
Resolution: 2.21 Å
Organism: Plasmodium falciparum
Chains: 3
Atoms: 8,998
Mol. weight: 133.43 kDa
Ligands: AGS, MG, KQ0
Released: 21 Jun 2023

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

Secondary structure: helices and β-sheets

8CDQ contains 63 α-helices and 38 β-strands across 3 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: 46 helices, 28 β-strands

Element	Residues	Length	Sheet
α-helix	5-14	10
α-helix	20-21	2
β-strand	24	1	1
α-helix	29	1
β-strand	30	1	1
α-helix	31	1
β-strand	35-38	4	2
α-helix	42-46	5
β-strand	53-57	5	2
α-helix	58	1
β-strand	66-72	7	2
β-strand	80-82	3	2
α-helix	84-86	3
β-strand	87-88	2	2
α-helix	96-98	3
β-strand	101	1	3
α-helix	102-104	3
α-helix	110-122	13
β-strand	127-130	4	3
β-strand	133-137	5	3
α-helix	148-156	9
α-helix	160-162	3
α-helix	167-181	15
β-strand	185-191	7	3
α-helix	197-208	12
α-helix	218-235	18
β-strand	236-237	2	4
β-strand	245-246	2	4
β-strand	249-256	8	3
β-strand	262-270	9	3
α-helix	274-277	4
β-strand	287	1	4
α-helix	288-296	9
α-helix	299-305	7
α-helix	310-312	3
α-helix	328-341	14
α-helix	346-362	17
β-strand	367-370	4	5
β-strand	378-381	4	5
α-helix	383-385	3
α-helix	386-395	10
α-helix	400-408	9
β-strand	409-414	6	6
β-strand	417-422	6	6
α-helix	425-455	31
β-strand	465-471	7	3
α-helix	481-512	32
α-helix	525-532	8
α-helix	538-547	10
α-helix	553-563	11
β-strand	570-572	3	7
β-strand	580-585	6	7
β-strand	588-593	6	7
α-helix	597-601	5
α-helix	608-614	7
α-helix	619-624	6
α-helix	628-630	3
α-helix	637-639	3
α-helix	641-657	17
β-strand	660-667	8	3
α-helix	680-689	10
α-helix	692-700	9
β-strand	705-708	4	8
α-helix	709-716	8
α-helix	717-719	3
α-helix	721-724	4
α-helix	731-740	10
α-helix	746-748	3
β-strand	749-751	3	8
β-strand	755-758	4	8
α-helix	760-772	13
α-helix	775-777	3
α-helix	778-799	22
α-helix	801-816	16

Chain B: 10 helices, 6 β-strands

Element	Residues	Length	Sheet
α-helix	29-38	10
β-strand	40	1	9
β-strand	43	1	9
β-strand	44-45	2	10
α-helix	46-55	10
α-helix	62-72	11
β-strand	75-76	2	10
α-helix	78-87	10
α-helix	95-98	4
α-helix	100-104	5
β-strand	112-114	3	11
α-helix	115-124	10
α-helix	128-130	3
α-helix	131-139	9
β-strand	146-148	3	11
α-helix	149-156	8

Chain C: 7 helices, 4 β-strands

Element	Residues	Length	Sheet
α-helix	6-17	12
β-strand	22-23	2	12
α-helix	25-34	10
α-helix	41-45	5
β-strand	51-52	2	12
α-helix	53-63	11
β-strand	84-86	3	13
α-helix	87-96	10
α-helix	103-113	11
β-strand	120-122	3	13
α-helix	123-132	10

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Myosin-A	A	protein	818	Plasmodium falciparum	Q8IDR3 (AlphaFold model)
Myosin A tail domain interacting protein	B	protein	204	Plasmodium falciparum	Q8I4W8 (AlphaFold model)
Myosin essential light chain ELC	C	protein	134	Plasmodium falciparum	Q8IJM4 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>8CDQ_1 Myosin-A (chains A)
MAVTNEEIKTASKIVRRVSNVEAFDKSGSVFKGYQIWTDISPTIENDPNIMFVKCVVQQG
SKKEKLTVVQIDPPGTGTPYDIDPTHAWNCNSQVDPMSFGDIGLLNHTNIPCVLDFLKHR
YLKNQIYTTAVPLIVAINPYKDLGNTTNEWIRRYRDTADHTKLPPHVFTCAREALSNLHG
VNKSQTIIVSGESGAGKTEATKQIMRYFASSKSGNMDLRIQTAIMAANPVLEAFGNAKTI
RNNNSSRFGRFMQLVISHEGGIRYGSVVAFLLEKSRIITQDDNERSYHIFYQFLKGANST
MKSKFGLKGVTEYKLLNPNSTEVSGVDDVKDFEEVIESLKNMELSESDIEVIFSIVAGIL
TLGNVRLIEKQEAGLSDAAAIMDEDMGVFNKACELMYLDPELIKREILIKVTVAGGTKIE
GRWNKNDAEVLKSSLCKAMYEKLFLWIIRHLNSRIEPEGGFKTFMGMLDIFGFEVFKNNS
LEQLFINITNEMLQKNFVDIVFERESKLYKDEGISTAELKYTSNKEVINVLCEKGKSVLS
YLEDQCLAPGGTDEKFVSSCATNLKENNKFTPAKVASNKNFIIQHTIGPIQYCAESFLLK
NKDVLRGDLVEVIKDSPNPIVQQLFEGQVIEKGKIAKGSLIGSQFLNQLTSLMNLINSTE
PHFIRCIKPNENKKPLEWCEPKILIQLHALSILEALVLRQLGYSYRRTFEEFLYQYKFVD
IAAAEDSSVENQNKCVNILKLSGLSESMYKIGKSMVFLKQEGAKILTKIQREKLVEWENC
VSVIEAAILKHKYKQKVNKNIPSLLRVQAHIRKKMVAQ

Sequence of entity 2 (B), FASTA

>8CDQ_2 Myosin A tail domain interacting protein (chains B)
MKQECNVCYFNLPDPESTLGPYDNELNYFTWGPGFEYEPEPQRKPLSIEESFENSEESEE
SVADIQQLEEKVDESDVRIYFNEKSSGGKISIDNASYNARKLGLAPSSIDEKKIKELYGD
NLTYEQYLEYLSICVHDKDNVEELIKMFAHFDNNCTGYLTKSQMKNILTTWGDALTDQEA
IDALNAFSSEDNIDYKLFCEDILQ

Sequence of entity 3 (C), FASTA

>8CDQ_3 Myosin essential light chain ELC (chains C)
MASDMEEKFREAFILFSSCSDHIEMYKFFELMNSFGIILTNDEKAALPNDINMDYWLNFA
KKHYNYEQPFKHINNVNEQNTNVQIKIDNFLGIMKALDTRLTESDLNILLQITNPENKST
LNLKTVSQKLTESI

Ligands and cofactors

ID	Name	Formula	Copies
AGS	Phosphothiophosphoric acid-adenylate ester	C10 H16 N5 O12 P3 S	1
MG	Magnesium ion	Mg	1
KQ0	1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropa…	C18 H19 N3 O S	1

Water and common crystallization additives (GOL, SO4, EDO, PG4) are not listed.

Primary citation

Mechanism of small molecule inhibition of Plasmodium falciparum myosin A informs antimalarial drug design. Moussaoui, D., Robblee, J.P., Robert-Paganin, J. et al. Nat Commun (2023) 14:3463-3463. DOI 10.1038/s41467-023-38976-7 · PubMed

Other PDB entries of the same protein (UniProt Q8IDR3 (AlphaFold model), which also has an AlphaFold model), best resolution first:

4MZJ 1.47 Å, Crystal Structure of MTIP from Plasmodium falciparum in complex with pGly[801,805], a…
4MZK 1.82 Å, Crystal Structure of MTIP from Plasmodium falciparum in complex with pGly[807,811], a…
4AOM 1.94 Å, MTIP and MyoA complex
4R1E 1.98 Å, Crystal Structure of MTIP from Plasmodium falciparum in complex with a peptide-fragment…
4MZL 2.01 Å, Crystal Structure of MTIP from Plasmodium falciparum in complex with HBS myoA, a…
8A12 2.03 Å, Plasmodium falciparum Myosin A full-length, post-rigor state complexed to Mg.ATP-gamma-S
8CDM 2.35 Å, Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor…
9T7I 2.35 Å, Plasmodium falciparum Myosin A full-length, post-rigor state, complexed to the inhibitor…
6ZN3 2.51 Å, Plasmodium facliparum glideosome trimeric sub-complex
6YCY 2.55 Å, Plasmodium falciparum Myosin A full-length, post-rigor state
6I7D 2.82 Å, Plasmodium falciparum Myosin A, post-rigor and rigor-like states
6TU7 3.1 Å, Structure of PfMyoA decorated Plasmodium Act1 filament

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