MolNFT v1 · #26517 · protein
Crystal structure of the N-terminal domain of human cardiac troponin C in complex with trifluoperazine (monoclinic crystal form)
1WRL · Troponin C, slow skeletal and cardiac muscles: “Crystal structure of the N-terminal domain of human cardiac troponin C in complex with trifluoperazine…”. X-ray diffraction, 2 ligands (TFP, CA), 4 pockets (best druggability 0.75).…
- PDB
- 1WRL
- Type
- protein
- Length
- 495 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Troponin C, slow skeletal and cardiac muscles
- UniProt
- P63316
- Ligands
- TFP, CA
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 60% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Troponin C, slow skeletal and cardiac muscles | protein | 82 | 60% helix, 2% strand | P63316 |
| B, C, E | Troponin C, slow skeletal and cardiac muscles | protein | 83 | 60% helix, 2% strand | P63316 |
| D, F | Troponin C, slow skeletal and cardiac muscles | protein | 82 | 59% helix, 2% strand | P63316 |
Ligands and binding sites
- TFP · 10-[3-(4-methyl-piperazin-1-yl)-propyl]-2-trifluoromethyl-10H-phenothiazine · ligand · 12 copies · chains A, B, F, C, D, E
- CA · Calcium ion · metal · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 857 | 0.75 | 0.78 | 62 | TFP |
| 2 | 920 | 0.74 | 0.78 | 74 | empty |
| 3 | 853 | 0.73 | 0.77 | 43 | TFP |
| 4 | 638 | 0.72 | 0.79 | 46 | TFP |
Interfaces
8 interfaces between chains.
- A–B · 447 Ų buried · 2 hydrogen bonds · protein-protein
- E–F · 421 Ų buried · 3 hydrogen bonds · protein-protein
- C–D · 407 Ų buried · 2 hydrogen bonds · protein-protein
- C–F · 218 Ų buried · 1 hydrogen bond · protein-protein
- A–F · 198 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 1WRL · Crystal structure of the N-terminal domain of human cardiac troponin C in complex with… · the same entry in another collection · chain E against E, TM-score 1.00
- P63316 · AlphaFold monomer V2.0 prediction for troponin C, slow skeletal and cardiac muscles… · a predicted model of the same protein · chain B against A, TM-score 0.97
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 P63316
- Elsewhere: RCSB PDB 1WRL · PDBe 1WRL · UniProt P63316
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