MolNFT v1 · #35415 · protein
P21 crystal of the sr CA2+-ATPase with bound tg
2EAR · SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1: “P21 crystal of the sr CA2+-ATPase with bound tg”. X-ray diffraction, 2 ligands (ACE, TG1), 11 pockets (best druggability 0.82). MolNFT v1 #35415 on GenesisL1: 3D structure…
- PDB
- 2EAR
- 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
- ACE, TG1
- Pockets
- 11 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1 (EC 3.6.3.8) | protein | 994 | 40% helix, 14% strand | P04191 |
Ligands and binding sites
- ACE · Acetyl group · ligand · chains A
- TG1 · Octanoic acid [3S-[3alpha, 3abeta, 4alpha, 6beta, 6abeta, 7beta, 8alpha(z), 9balpha]]-6-(acetyloxy)-2,3, -3A,4,5,6,6A,7,8,9B-decahydro-3,3A-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)-azuleno[4,5-b]furan-7-yl ester · ligand · 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 | 883 | 0.82 | 0.84 | 86 | empty |
| 2 | 902 | 0.78 | 0.81 | 85 | empty |
| 3 | 765 | 0.76 | 0.80 | 60 | TG1 |
| 4 | 302 | 0.61 | 0.79 | 41 | empty |
| 5 | 304 | 0.59 | 0.78 | 38 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 2EAR · P21 crystal of the SR CA2+-ATPase with bound TG · 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 0.95
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 2EAR · PDBe 2EAR · UniProt P04191
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