MolNFT v1 · #63971 · protein
The structure of sarcoplasmic reticulum CA2+-ATPase bound to cyclopiazonic and ADP
3FPS · SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1: “The structure of sarcoplasmic reticulum CA2+-ATPase bound to cyclopiazonic and ADP”. X-ray diffraction, 3 ligands (CZA, ADP, MG), 11 pockets (best druggability 0.81). MolNFT v1…
- PDB
- 3FPS
- 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
- CZA, ADP, MG
- Pockets
- 11 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 15% 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, 15% strand | P04191 |
Ligands and binding sites
- 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
- ADP · Adenosine-5'-diphosphate · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · 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 | 1133 | 0.81 | 0.82 | 96 | MG, ADP |
| 2 | 1074 | 0.79 | 0.80 | 76 | MG, CZA |
| 3 | 845 | 0.73 | 0.78 | 77 | empty |
| 4 | 277 | 0.63 | 0.80 | 31 | empty |
| 5 | 212 | 0.55 | 0.78 | 23 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 3FPS · The Structure of Sarcoplasmic Reticulum Ca2+-ATPase Bound To Cyclopiazonic and ADP · 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 3FPS · PDBe 3FPS · UniProt P04191
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