MolNFT v1 · #179587 · protein
NMR solution structures of tirasemtiv drug bound to a fast skeletal troponin C-troponin I complex
7KAA · Troponin C, skeletal MUSCLE,TROPONIN I, fast skeletal…: “NMR solution structures of tirasemtiv drug bound to a fast skeletal troponin C-troponin I complex”. Solution nmr, 2 ligands (W97, CA), 4 pockets (best druggability 0.77).…
- PDB
- 7KAA
- Type
- protein
- Length
- 152 residues
- Chains
- 1
- Method
- solution nmr
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Troponin C, skeletal MUSCLE,TROPONIN I, fast skeletal muscle chimera
- UniProt
- P02585, P48788
- Ligands
- W97, CA
- Pockets
- 4 · best druggability 0.77
Structure
solution nmr · 1 distinct chain · 41% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Troponin C, skeletal MUSCLE,TROPONIN I, fast skeletal muscle chimera | protein | 152 | 41% helix, 1% strand | P02585, P48788 |
Ligands and binding sites
- W97 · 6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol · ligand · chains A
- CA · Calcium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 213 | 0.77 | 0.91 | 33 | W97 |
| 2 | 193 | 0.44 | 0.74 | 24 | empty |
| 3 | 70 | 0.34 | 0.76 | 14 | empty |
| 4 | 55 | 0.27 | 0.73 | 12 | empty |
Compared structures
- 7KAA · NMR solution structures of tirasemtiv drug bound to a fast skeletal troponin C-troponin I… · the same entry in another collection · chain A against A, TM-score 1.00
- P02585 · AlphaFold monomer V2.0 prediction for troponin C, skeletal muscle (P02585) · a predicted model of the same protein · chain A against A, TM-score 0.52
- P48788 · AlphaFold monomer V2.0 prediction for troponin I, fast skeletal muscle (P48788) · a predicted model of the same protein · chain A against A, TM-score 0.19
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 P02585
- Every structure of UniProt P48788
- Elsewhere: RCSB PDB 7KAA · PDBe 7KAA · UniProt P02585 · UniProt P48788
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