MolNFT v1 · #100252 · protein
Structural basis of CA2+ selectivity of a voltage-gated calcium channel
4MS2 · Ion transport protein: “Structural basis of CA2+ selectivity of a voltage-gated calcium channel”. X-ray diffraction, 2 ligands (PX4, CA), 20 pockets (best druggability 0.86). MolNFT v1 #100252 on GenesisL1: 3D structure, binding…
- PDB
- 4MS2
- Type
- protein
- Length
- 876 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ion transport protein
- UniProt
- A8EVM5
- Ligands
- PX4, CA
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 80% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Ion transport protein | protein | 219 | 80% helix, 0% strand | A8EVM5 |
Ligands and binding sites
- PX4 · 1,2-dimyristoyl-sn-glycero-3-phosphocholine · ligand · 20 copies · chains A, C, B, D
- CA · Calcium ion · metal · 5 copies · chains C, D, A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1024 | 0.86 | 0.86 | 101 | CA, PX4 |
| 2 | 129 | 0.56 | 0.82 | 16 | empty |
| 3 | 117 | 0.55 | 0.82 | 16 | empty |
| 4 | 232 | 0.51 | 0.76 | 29 | empty |
| 5 | 187 | 0.51 | 0.77 | 25 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1551 Ų buried · 13 hydrogen bonds · protein-protein
- C–D · 1551 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 1547 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 1539 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4MS2 · Structural basis of Ca2+ selectivity of a voltage-gated calcium channel · 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 A8EVM5
- Elsewhere: RCSB PDB 4MS2 · PDBe 4MS2 · UniProt A8EVM5
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