MolNFT v1 · #35417 · protein
Crystal structure of the sr CA2+-ATPase with bound cpa in the presence of curcumin
2EAU · SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1: “Crystal structure of the sr CA2+-ATPase with bound cpa in the presence of curcumin”. X-ray diffraction, 3 ligands (PTY, ACE, CZA), 9 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 2EAU
- Type
- protein
- Length
- 994 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1
- EC
- 3.6.3.8
- UniProt
- P04191
- Ligands
- PTY, ACE, CZA
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1 (EC 3.6.3.8) | protein | 994 | 47% helix, 16% strand | P04191 |
Ligands and binding sites
- PTY · Phosphatidylethanolamine · ligand · 3 copies · chains A
- ACE · Acetyl group · ligand · chains A
- CZA · (6ar,11as,11br)-10-acetyl-9-hydroxy-7,7-dimethyl-2,6, 6A,7,11A,11B-hexahydro-11H-pyrrolo[1',2':2, 3]isoindolo[4,5,6-cd]indol-11-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1160 | 0.80 | 0.81 | 79 | CZA |
| 2 | 1109 | 0.79 | 0.81 | 102 | empty |
| 3 | 729 | 0.74 | 0.79 | 64 | empty |
| 4 | 251 | 0.60 | 0.79 | 28 | PTY |
| 5 | 135 | 0.47 | 0.78 | 20 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 2EAU · Crystal structure of the SR CA2+-ATPASE with bound CPA in the presence of curcumin · the same entry in another collection · chain A against A, TM-score 1.00
- P04191 · AlphaFold monomer V2.0 prediction for SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1… · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P04191
- Elsewhere: RCSB PDB 2EAU · PDBe 2EAU · UniProt P04191
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.