MolNFT v1 · #72506 · protein
Sr CA(2+)-ATPase in the HNE2 state complexed with a thapsigargin derivative boc-(PHI)TG
3NAN · SERCA1A: “Sr CA(2+)-ATPase in the HNE2 state complexed with a thapsigargin derivative boc-(PHI)TG”. X-ray diffraction, 4 ligands (HZ1, PTY, K), 12 pockets (best druggability 0.80). MolNFT v1 #72506 on GenesisL1: 3D structure…
- PDB
- 3NAN
- Type
- protein
- Length
- 994 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERCA1A
- EC
- 3.6.3.8
- UniProt
- B6CAM1
- Ligands
- HZ1, PTY, K, MG
- Pockets
- 12 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERCA1A (EC 3.6.3.8) | protein | 994 | 49% helix, 16% strand | B6CAM1 |
Ligands and binding sites
- HZ1 · (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate · ligand · chains A
- PTY · Phosphatidylethanolamine · ligand · chains A
- K · Potassium ion · metal · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1068 | 0.80 | 0.81 | 89 | MG |
| 2 | 1045 | 0.79 | 0.80 | 88 | K, HZ1, PTY |
| 3 | 397 | 0.72 | 0.83 | 45 | empty |
| 4 | 399 | 0.61 | 0.76 | 42 | empty |
| 5 | 210 | 0.55 | 0.79 | 28 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 3NAN · SR Ca(2+)-ATPase in the HnE2 state complexed with a Thapsigargin derivative Boc-(phi)Tg · 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 B6CAM1
- Elsewhere: RCSB PDB 3NAN · PDBe 3NAN · UniProt B6CAM1
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