MolNFT v1 · #108962 · protein
Crystal structure of bovine G protein coupled-receptor kinase 5 in complex with CCG215022
4WNK · G protein-coupled receptor kinase 5: “Crystal structure of bovine G protein coupled-receptor kinase 5 in complex with CCG215022”. X-ray diffraction, 2 ligands (453, SO4), 5 pockets (best druggability 0.70). MolNFT v1 #108962 on…
- PDB
- 4WNK
- Type
- protein
- Length
- 499 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- G protein-coupled receptor kinase 5
- EC
- 2.7.11.16
- UniProt
- P43249
- Ligands
- 453, SO4
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | G protein-coupled receptor kinase 5 (EC 2.7.11.16) | protein | 499 | 47% helix, 11% strand | P43249 |
Ligands and binding sites
- 453 · (4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 363 | 0.70 | 0.82 | 45 | 453 |
| 2 | 107 | 0.53 | 0.82 | 18 | empty |
| 3 | 80 | 0.44 | 0.80 | 18 | empty |
| 4 | 121 | 0.39 | 0.74 | 16 | empty |
| 5 | 71 | 0.30 | 0.74 | 22 | empty |
Compared structures
- 4WNK · Crystal Structure of Bovine G Protein Coupled-Receptor Kinase 5 in Complex with CCG215022 · the same entry in another collection · chain A against A, TM-score 1.00
- P43249 · AlphaFold monomer V2.0 prediction for G protein-coupled receptor kinase 5 (P43249) · 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 P43249
- Elsewhere: RCSB PDB 4WNK · PDBe 4WNK · UniProt P43249
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