Research workbench
Crystal structure of (sr) calcium-ATPase E2(TG) in the presence of dopc
Analyse Crystal structure of (sr) calcium-ATPase E2(TG) in the presence of dopc in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4UU1
- 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
- EC
- 3.6.3.8
- UniProt
- B6CAM1
- Ligands
- PCW, ACE, TG1, ACP, K, MG
- Pockets
- 10 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sarcoplasmic endoplasmic reticulum calcium ATPase (EC 3.6.3.8) | protein | 994 | 48% helix, 17% strand | B6CAM1 |
Ligands and binding sites
- PCW · 1,2-dioleoyl-sn-glycero-3-phosphocholine · ligand · 3 copies · chains A
- 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
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains A
- K · Potassium ion · metal · chains A
- MG · Magnesium ion · metal · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1137 | 0.81 | 0.82 | 101 | GOL, ACP, MG |
| 2 | 1096 | 0.74 | 0.77 | 81 | PCW |
| 3 | 377 | 0.65 | 0.78 | 30 | TG1 |
| 4 | 174 | 0.64 | 0.84 | 23 | empty |
| 5 | 317 | 0.59 | 0.77 | 35 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 4UU1 · Crystal structure of (sr) calcium-ATPase E2(TG) in the presence of dopc · the same entry in another collection · chain A against A, TM-score 1.00
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 B6CAM1
- Elsewhere: RCSB PDB 4UU1 · PDBe 4UU1 · UniProt B6CAM1
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