MolNFT v1 · #187116 · protein
Cryo-EM structure of human NKCC1 K289NA492E bound with bumetanide
7S1Y · Solute carrier family 12 member 2: “Cryo-EM structure of human NKCC1 K289NA492E bound with bumetanide”. Electron microscopy, 3 ligands (82U, K, CL), 13 pockets (best druggability 0.79). MolNFT v1 #187116 on GenesisL1: 3D structure…
- PDB
- 7S1Y
- Type
- protein
- Length
- 948 residues
- Chains
- 2
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Solute carrier family 12 member 2
- UniProt
- P55011
- Ligands
- 82U, K, CL
- Pockets
- 13 · best druggability 0.79
Structure
electron microscopy · 1 distinct chain · 67% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Solute carrier family 12 member 2 | protein | 474 | 67% helix, 1% strand | P55011 |
Ligands and binding sites
- 82U · 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1188 | 0.79 | 0.80 | 59 | empty |
| 2 | 377 | 0.70 | 0.82 | 48 | 82U |
| 3 | 398 | 0.69 | 0.81 | 53 | 82U |
| 4 | 82 | 0.60 | 0.88 | 27 | empty |
| 5 | 84 | 0.57 | 0.87 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 558 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 4 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 7S1Y · Cryo-EM structure of human NKCC1 K289NA492E bound with bumetanide · the same entry in another collection · chain A against A, TM-score 1.00
- P55011 · AlphaFold monomer V2.0 prediction for solute carrier family 12 member 2 (P55011) · a predicted model of the same protein · chain A against A, TM-score 0.94
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 P55011
- Elsewhere: RCSB PDB 7S1Y · PDBe 7S1Y · UniProt P55011
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.