MolNFT v1 · #124654 · protein
Structure of CAVAB(W195Y) in complex with br-dihydropyridine derivative uk-59811
5KLG · Ion transport protein: “Structure of CAVAB(W195Y) in complex with br-dihydropyridine derivative uk-59811”. X-ray diffraction, 3 ligands (MC3, 6UC, CA), 20 pockets (best druggability 0.83). MolNFT v1 #124654 on GenesisL1: 3D…
- PDB
- 5KLG
- 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
- MC3, 6UC, CA
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 81% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Ion transport protein | protein | 219 | 81% helix, 0% strand | A8EVM5 |
Ligands and binding sites
- MC3 · 1,2-dimyristoyl-rac-glycero-3-phosphocholine · ligand · 11 copies · chains A, C, B, D
- 6UC · O3-ethyl O5-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate · ligand · 2 copies · chains A, C, D
- CA · Calcium ion · metal · 2 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, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1023 | 0.83 | 0.83 | 86 | CA, 6UC |
| 2 | 143 | 0.62 | 0.84 | 22 | empty |
| 3 | 317 | 0.58 | 0.76 | 40 | MC3 |
| 4 | 140 | 0.57 | 0.82 | 17 | empty |
| 5 | 122 | 0.54 | 0.81 | 15 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1578 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 1510 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 1495 Ų buried · 13 hydrogen bonds · protein-protein
- C–D · 1480 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 19 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5KLG · Structure of CavAb(W195Y) in complex with Br-dihydropyridine derivative UK-59811 · 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 5KLG · PDBe 5KLG · UniProt A8EVM5
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.