Research workbench
ROCK2 in complex with compound 12
Analyse ROCK2 in complex with compound 12 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7P6N
- Type
- protein
- Length
- 3,052 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rho-associated protein kinase 2
- EC
- 2.7.11.1
- UniProt
- O75116
- Ligands
- 5YS
- Pockets
- 20 · best druggability 0.71
Structure
x-ray diffraction · 8 distinct chains · 41% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 384 | 41% helix, 14% strand | O75116 |
| B | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 385 | 41% helix, 14% strand | O75116 |
| C | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 378 | 42% helix, 14% strand | O75116 |
| D | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 385 | 40% helix, 14% strand | O75116 |
| E | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 385 | 41% helix, 14% strand | O75116 |
| F | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 384 | 40% helix, 14% strand | O75116 |
| G | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 385 | 41% helix, 14% strand | O75116 |
| H | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 366 | 42% helix, 14% strand | O75116 |
Ligands and binding sites
- 5YS · ~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-piperidine-1-carboxamide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 679 | 0.71 | 0.78 | 63 | 5YS |
| 2 | 556 | 0.71 | 0.80 | 69 | 5YS |
| 3 | 341 | 0.70 | 0.83 | 38 | 5YS |
| 4 | 427 | 0.69 | 0.81 | 45 | 5YS |
| 5 | 358 | 0.69 | 0.82 | 38 | 5YS |
Interfaces
9 interfaces between chains.
- A–F · 635 Ų buried · 14 hydrogen bonds · protein-protein
- A–E · 561 Ų buried · 3 hydrogen bonds · protein-protein
- E–G · 434 Ų buried · 6 hydrogen bonds · protein-protein
- C–D · 206 Ų buried · 1 hydrogen bond · protein-protein
- D–H · 186 Ų buried · 1 hydrogen bond · 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 O75116
- Elsewhere: RCSB PDB 7P6N · PDBe 7P6N · UniProt O75116
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