MolNFT v1 · #138284 · protein
Crystal structure of WNK1 in complex with N-{(3R)-1-[(4-chlorophenyl) METHYL]PYRROLIDIN-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4- carboxamide (compound 8)
5WE8 · SERINE/THREONINE-protein kinase WNK1: “Crystal structure of WNK1 in complex with N-{(3R)-1-[(4-chlorophenyl)…”. X-ray diffraction, 3 ligands (ANP, A7Y, MN), 3 pockets (best druggability 0.84). MolNFT v1 #138284 on GenesisL1: 3D…
- PDB
- 5WE8
- Type
- protein
- Length
- 542 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase WNK1
- EC
- 2.7.11.1
- UniProt
- Q9H4A3
- Ligands
- ANP, A7Y, MN
- Pockets
- 3 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase WNK1 (EC 2.7.11.1) | protein | 270 | 36% helix, 21% strand | Q9H4A3 |
| B | SERINE/THREONINE-protein kinase WNK1 (EC 2.7.11.1) | protein | 272 | 35% helix, 20% strand | Q9H4A3 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
- A7Y · N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide · ligand · 2 copies · chains A, B
- MN · Manganese (II) ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 676 | 0.84 | 0.88 | 78 | A7Y |
| 2 | 462 | 0.81 | 0.88 | 56 | MN, A7Y |
| 3 | 268 | 0.53 | 0.75 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 2482 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 5WE8 · Crystal structure of WNK1 in complex with N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-y… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9H4A3 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase WNK1 (Q9H4A3) · a predicted model of the same protein · chain A against A, TM-score 0.90
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 Q9H4A3
- Elsewhere: RCSB PDB 5WE8 · PDBe 5WE8 · UniProt Q9H4A3
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