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Crystal structure of ammosamide 272:MYOSIN-2 motor domain complex

Analyse Crystal structure of ammosamide 272:MYOSIN-2 motor domain complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4AE3
Type: protein
Length: 743 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Myosin-2 heavy chain
EC: 3.6.4.1
UniProt: P08799
Ligands: 27X, AOV, MG
Pockets: 7 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Myosin-2 heavy chain (EC 3.6.4.1)	protein	743	45% helix, 16% strand	P08799

Ligands and binding sites

27X · Ammosamide 272 · ligand · 2 copies · chains A
AOV · Adp orthovanadate · ligand · chains A
MG · Magnesium ion · metal · chains A
EDO · 1,2-ethanediol · additive · 4 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1045	0.79	0.81	90	27X, EDO
2	447	0.67	0.79	52	AOV, MG
3	411	0.61	0.76	39	empty
4	196	0.52	0.77	22	empty
5	83	0.47	0.82	21	EDO

Compared structures

4AE3 · Crystal structure of ammosamide 272:myosin-2 motor domain complex · the same entry in another collection · chain A against A, TM-score 1.00
P08799 · AlphaFold monomer V2.0 prediction for myosin-2 heavy chain (P08799) · a predicted model of the same protein · chain A against A, TM-score 0.98

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P08799
Elsewhere: RCSB PDB 4AE3 · PDBe 4AE3 · UniProt P08799

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