Research workbench
Inhibitor-bound CA2+ ATPase
Analyse Inhibitor-bound CA2+ ATPase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4J2T
- 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
- 1HT, PTY, K
- Pockets
- 11 · best druggability 0.81
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
- 1HT · (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate · ligand · chains A
- PTY · Phosphatidylethanolamine · ligand · chains A
- K · Potassium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1071 | 0.81 | 0.82 | 92 | empty |
| 2 | 1135 | 0.79 | 0.80 | 89 | 1HT, PTY, K |
| 3 | 358 | 0.73 | 0.84 | 41 | empty |
| 4 | 364 | 0.59 | 0.76 | 47 | empty |
| 5 | 214 | 0.56 | 0.79 | 30 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4J2T · Inhibitor-bound Ca2+ ATPase · 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 4J2T · PDBe 4J2T · UniProt B6CAM1
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