Research workbench
Crystal structure of rho-associated protein kinase 2 (ROCK2) in complex with a potent and selective dual rock inhibitor
Analyse Crystal structure of rho-associated protein kinase 2 (ROCK2) in complex with a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7JNT
- Type
- protein
- Length
- 3,042 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
- VFA, CL
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 8 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 377 | 41% helix, 15% strand | O75116 |
| B | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 376 | 41% helix, 14% strand | O75116 |
| C | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 386 | 41% helix, 14% strand | O75116 |
| D | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 360 | 41% helix, 14% strand | O75116 |
| E | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 384 | 42% helix, 15% strand | O75116 |
| F | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 385 | 40% helix, 15% strand | O75116 |
| G | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 388 | 40% helix, 15% strand | O75116 |
| H | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 386 | 40% helix, 15% strand | O75116 |
Ligands and binding sites
- VFA · N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- CL · Chloride ion · ion · 3 copies · chains B, C, F
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 6 copies · chains A, 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 | 843 | 0.82 | 0.85 | 59 | empty |
| 2 | 1141 | 0.81 | 0.82 | 84 | empty |
| 3 | 499 | 0.72 | 0.81 | 63 | VFA, MES |
| 4 | 399 | 0.70 | 0.82 | 43 | VFA, MES |
| 5 | 410 | 0.70 | 0.81 | 51 | VFA, MES |
Interfaces
15 interfaces between chains.
- C–D · 1737 Ų buried · 27 hydrogen bonds · protein-protein
- A–B · 1736 Ų buried · 31 hydrogen bonds · protein-protein
- G–H · 1716 Ų buried · 27 hydrogen bonds · protein-protein
- E–F · 1707 Ų buried · 29 hydrogen bonds · protein-protein
- B–H · 830 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 7JNT · Crystal structure of rho-associated protein kinase 2 (ROCK2) in complex with a potent and… · the same entry in another collection · chain H against H, TM-score 1.00
- O75116 · AlphaFold monomer V2.0 prediction for rho-associated protein kinase 2 (O75116) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 7JNT · PDBe 7JNT · UniProt O75116
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