MolNFT v1 · #188472 · protein
Human KCC1 bound with VU0463271 in an outward-open state
7TTI · Solute carrier family 12 member 4: “Human KCC1 bound with VU0463271 in an outward-open state”. Electron microscopy, 2 ligands (JUX, NAG), 17 pockets (best druggability 0.75). MolNFT v1 #188472 on GenesisL1: 3D structure, binding…
- PDB
- 7TTI
- Type
- protein
- Length
- 1,084 residues
- Chains
- 2
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Solute carrier family 12 member 4
- UniProt
- Q9UP95
- Ligands
- JUX, NAG
- Pockets
- 17 · best druggability 0.75
Structure
electron microscopy · 1 distinct chain · 63% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Solute carrier family 12 member 4 | protein | 542 | 63% helix, 3% strand | Q9UP95 |
Ligands and binding sites
- JUX · N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 615 | 0.75 | 0.81 | 68 | JUX |
| 2 | 647 | 0.74 | 0.80 | 71 | JUX |
| 3 | 108 | 0.56 | 0.84 | 29 | empty |
| 4 | 105 | 0.53 | 0.83 | 30 | empty |
| 5 | 76 | 0.50 | 0.84 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 224 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 4 glycan (disulfide, N-glycosylation).
Compared structures
- 7TTI · Human KCC1 bound with VU0463271 In an outward-open state · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UP95 · AlphaFold monomer V2.0 prediction for solute carrier family 12 member 4 (Q9UP95) · a predicted model of the same protein · chain A against A, TM-score 0.89
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 Q9UP95
- Elsewhere: RCSB PDB 7TTI · PDBe 7TTI · UniProt Q9UP95
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