MolNFT v1 · #58034 · protein
Calcium pump crystal structure with bound amppcp and CA2+
3AR2 · SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1: “Calcium pump crystal structure with bound amppcp and CA2+”. X-ray diffraction, 5 ligands (ACE, ACP, PC1), 16 pockets (best druggability 0.86). MolNFT v1 #58034 on GenesisL1: 3D…
- PDB
- 3AR2
- 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, ACP, PC1, CA, NA
- Pockets
- 16 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 43% 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 | 43% helix, 16% strand | P04191 |
Ligands and binding sites
- ACE · Acetyl group · ligand · chains A
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains A
- PC1 · 1,2-diacyl-sn-glycero-3-phosphocholine · ligand · chains A
- CA · Calcium ion · metal · 3 copies · chains A
- NA · Sodium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1002 | 0.86 | 0.87 | 102 | ACP, CA |
| 2 | 524 | 0.75 | 0.82 | 52 | empty |
| 3 | 213 | 0.69 | 0.86 | 30 | empty |
| 4 | 328 | 0.62 | 0.79 | 32 | empty |
| 5 | 295 | 0.61 | 0.79 | 42 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 3AR2 · Calcium pump crystal structure with bound AMPPCP and Ca2+ · 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 0.70
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 3AR2 · PDBe 3AR2 · UniProt P04191
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