MolNFT v1 · #173466 · protein
TRPC4 in complex with inhibitor gfb-8438
7B0S · Transient receptor potential cation channel subfamily C…: “TRPC4 in complex with inhibitor gfb-8438”. Electron microscopy, 3 ligands (S9Q, 44E, CA), 20 pockets (best druggability 0.84). MolNFT v1 #173466 on GenesisL1: 3D structure…
- PDB
- 7B0S
- Type
- protein
- Length
- 2,572 residues
- Chains
- 4
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transient receptor potential cation channel subfamily C member 4A
- UniProt
- U3N7D8
- Ligands
- S9Q, 44E, CA
- Pockets
- 20 · best druggability 0.84
Structure
electron microscopy · 1 distinct chain · 64% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Transient receptor potential cation channel subfamily C member 4A | protein | 643 | 64% helix, 0% strand | U3N7D8 |
Ligands and binding sites
- S9Q · 5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl) phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one · ligand · 4 copies · chains A, B, C, D
- 44E · (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate · ligand · 4 copies · chains A, D, B, C
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1009 | 0.84 | 0.85 | 78 | empty |
| 2 | 921 | 0.82 | 0.84 | 107 | empty |
| 3 | 959 | 0.82 | 0.83 | 69 | S9Q, CA |
| 4 | 972 | 0.81 | 0.82 | 68 | S9Q, CA |
| 5 | 1175 | 0.80 | 0.81 | 73 | S9Q, CA |
Interfaces
6 interfaces between chains.
- A–D · 4150 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 4148 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 4143 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 4142 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 52 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7B0S · TRPC4 in complex with inhibitor GFB-8438 · the same entry in another collection · chain A against A, TM-score 1.00
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 U3N7D8
- Elsewhere: RCSB PDB 7B0S · PDBe 7B0S · UniProt U3N7D8
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