MolNFT v1 · #179322 · protein

Cryo-EM structure of pyrene-labeled ADP-pi-actin filaments

7K21 · Actin, alpha skeletal muscle: “Cryo-EM structure of pyrene-labeled ADP-pi-actin filaments”. Electron microscopy, 4 ligands (ADP, 1T4, MG), 14 pockets (best druggability 0.80). MolNFT v1 #179322 on GenesisL1: 3D structure, binding…

PDB: 7K21
Type: protein
Length: 1,488 residues
Chains: 4
Method: electron microscopy
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Actin, alpha skeletal muscle
UniProt: P68139
Ligands: ADP, 1T4, MG, PO4
Pockets: 14 · best druggability 0.80

Structure

electron microscopy · 1 distinct chain · 37% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Actin, alpha skeletal muscle	protein	372	37% helix, 20% strand	P68139

Ligands and binding sites

ADP · Adenosine-5'-diphosphate · ligand · 4 copies · chains A, B, C, D
1T4 · N-(pyren-1-yl)acetamide · ligand · 4 copies · chains A, C, B, D
MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
PO4 · Phosphate ion · ion · 4 copies · chains A, B, C, D

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

Pockets

14 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	757	0.80	0.84	80	empty
2	257	0.75	0.89	45	MG, ADP, PO4
3	249	0.75	0.89	45	MG, ADP, PO4
4	265	0.74	0.88	47	MG, ADP, PO4
5	266	0.74	0.88	51	MG, ADP, PO4

Interfaces

5 interfaces between chains.

B–D · 1222 Å² buried · 13 hydrogen bonds · protein-protein
A–C · 1169 Å² buried · 13 hydrogen bonds · protein-protein
C–D · 498 Å² buried · 5 hydrogen bonds · protein-protein
A–B · 486 Å² buried · 5 hydrogen bonds · protein-protein
B–C · 485 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 covalent, 4 modified (covalent ligand, methylation).

Compared structures

7K21 · Cryo-EM structure of pyrene-labeled ADP-Pi-actin filaments · the same entry in another collection · chain D against D, TM-score 1.00
P68139 · AlphaFold monomer V2.0 prediction for actin, alpha skeletal muscle (P68139) · a predicted model of the same protein · chain D against A, TM-score 0.96

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 P68139
Elsewhere: RCSB PDB 7K21 · PDBe 7K21 · UniProt P68139

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