MolNFT v1 · #10609 · protein
Crystal structure of the sr CA2+-ATPase in the absence of CA2+
1IWO · SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1: “Crystal structure of the sr CA2+-ATPase in the absence of CA2+”. X-ray diffraction, 1 ligand (TG1), 20 pockets (best druggability 0.81). MolNFT v1 #10609 on GenesisL1: 3D…
- PDB
- 1IWO
- Type
- protein
- Length
- 1,988 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1
- EC
- 3.6.1.38
- UniProt
- P04191
- Ligands
- TG1
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1 (EC 3.6.1.38) | protein | 994 | 44% helix, 13% strand | P04191 |
Ligands and binding sites
- 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 · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 799 | 0.81 | 0.84 | 99 | empty |
| 2 | 684 | 0.78 | 0.83 | 78 | empty |
| 3 | 637 | 0.74 | 0.80 | 62 | TG1 |
| 4 | 836 | 0.73 | 0.77 | 61 | TG1 |
| 5 | 761 | 0.73 | 0.78 | 60 | empty |
Interfaces
1 interface between chains.
- A–B · 587 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 1IWO · Crystal structure of the SR Ca2+-ATPase in the absence of 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 0.95
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 1IWO · PDBe 1IWO · UniProt P04191
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