MolNFT v1 · #108014 · protein
Crystal structure of (sr) calcium-ATPase E2(TG) in the presence of 14:1 pc
4UU0 · SERCA1A: “Crystal structure of (sr) calcium-ATPase E2(TG) in the presence of 14:1 pc”. X-ray diffraction, 5 ligands (ACE, TG1, K), 13 pockets (best druggability 0.81). MolNFT v1 #108014 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4UU0
- Type
- protein
- Length
- 994 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERCA1A
- EC
- 3.6.3.8
- UniProt
- B6CAM1
- Ligands
- ACE, TG1, K, MG, SO4
- Pockets
- 13 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERCA1A (EC 3.6.3.8) | protein | 994 | 47% helix, 17% strand | B6CAM1 |
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
- K · Potassium ion · metal · chains A
- MG · Magnesium ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · chains A
- TBU · Tertiary-butyl alcohol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1019 | 0.81 | 0.82 | 85 | GOL, MG, TBU, SO4 |
| 2 | 1108 | 0.73 | 0.76 | 77 | empty |
| 3 | 324 | 0.66 | 0.81 | 32 | empty |
| 4 | 334 | 0.64 | 0.79 | 28 | TG1 |
| 5 | 279 | 0.60 | 0.79 | 40 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 4UU0 · Crystal structure of (sr) calcium-ATPase E2(TG) in the presence of 14:1 pc · 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 4UU0 · PDBe 4UU0 · UniProt B6CAM1
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