Research workbench
Structure of the (sr) CA2+-ATPase bound to a tetrahydrocarbazole and tnp-ATP
Analyse Structure of the (sr) CA2+-ATPase bound to a tetrahydrocarbazole and tnp-ATP in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5NCQ
- Type
- protein
- Length
- 984 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
- PCW, 128, 8T8, K
- Pockets
- 10 · best druggability 0.80
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 1 (EC 3.6.3.8) | protein | 984 | 48% helix, 17% strand | P04191 |
Ligands and binding sites
- PCW · 1,2-dioleoyl-sn-glycero-3-phosphocholine · ligand · 2 copies · chains A
- 128 · Spiro(2,4,6-trinitrobenzene[1,2a]-2O',3O'-methylene-adenine-triphosphate · ligand · chains A
- 8T8 · (1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine · ligand · chains A
- K · Potassium ion · metal · 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1118 | 0.80 | 0.81 | 87 | K, 8T8 |
| 2 | 1117 | 0.75 | 0.78 | 85 | 128 |
| 3 | 505 | 0.72 | 0.81 | 42 | empty |
| 4 | 299 | 0.65 | 0.81 | 28 | empty |
| 5 | 232 | 0.57 | 0.79 | 37 | empty |
Compared structures
- 5NCQ · Structure of the (SR) Ca2+-ATPase bound to a Tetrahydrocarbazole and TNP-ATP · 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 0.81
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 5NCQ · PDBe 5NCQ · UniProt P04191
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