MolNFT v1 · #36347 · protein
Crystal structure of the rho-kinase kinase domain
2F2U · Rho-associated protein kinase 2: “Crystal structure of the rho-kinase kinase domain”. X-ray diffraction, 1 ligand (M77), 12 pockets (best druggability 0.69). MolNFT v1 #36347 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2F2U
- Type
- protein
- Length
- 769 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rho-associated protein kinase 2
- EC
- 2.7.1.37
- UniProt
- Q28021
- Ligands
- M77
- Pockets
- 12 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rho-associated protein kinase 2 (EC 2.7.1.37) | protein | 386 | 40% helix, 15% strand | Q28021 |
| B | Rho-associated protein kinase 2 (EC 2.7.1.37) | protein | 383 | 39% helix, 15% strand | Q28021 |
Ligands and binding sites
- M77 · 5-(1,4-diazepan-1-sulfonyl)isoquinoline · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 178 | 0.69 | 0.87 | 28 | M77 |
| 2 | 391 | 0.66 | 0.79 | 46 | M77 |
| 3 | 93 | 0.53 | 0.84 | 23 | empty |
| 4 | 258 | 0.53 | 0.76 | 37 | empty |
| 5 | 128 | 0.49 | 0.79 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 540 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
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 Q28021
- Elsewhere: RCSB PDB 2F2U · PDBe 2F2U · UniProt Q28021
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