MolNFT v1 · #178888 · protein
Crystal structure of rho-associated protein kinase 2 (ROCK2) in complex with a phenylpyrazole amide inhibitor
7JOV: “Crystal structure of rho-associated protein kinase 2 (ROCK2) in complex with a phenylpyrazole amide inhibitor”. X-ray diffraction, 2 ligands (VFS, CL), 20 pockets (best druggability 0.82). MolNFT v1 #178888 on GenesisL1: 3D…
- PDB
- 7JOV
- Type
- protein
- Length
- 3,049 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
- VFS, CL
- Pockets
- 20 · best druggability 0.82
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 | 377 | 41% helix, 14% strand | O75116 |
| B | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 378 | 42% helix, 14% strand | O75116 |
| C | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 389 | 41% helix, 14% strand | O75116 |
| D | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 361 | 40% helix, 14% strand | O75116 |
| E | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 385 | 42% helix, 14% 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 | 41% helix, 14% strand | O75116 |
| H | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 386 | 40% helix, 15% strand | O75116 |
Ligands and binding sites
- VFS · N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide · 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 · 2 copies · chains A, F
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 | 917 | 0.82 | 0.84 | 72 | empty |
| 2 | 1170 | 0.81 | 0.82 | 93 | empty |
| 3 | 320 | 0.70 | 0.83 | 38 | VFS |
| 4 | 377 | 0.70 | 0.82 | 45 | VFS |
| 5 | 378 | 0.70 | 0.82 | 44 | MES, VFS |
Interfaces
15 interfaces between chains.
- C–D · 1761 Ų buried · 32 hydrogen bonds · protein-protein
- G–H · 1752 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 1726 Ų buried · 33 hydrogen bonds · protein-protein
- E–F · 1704 Ų buried · 29 hydrogen bonds · protein-protein
- B–H · 798 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 7JOV · Crystal structure of rho-associated protein kinase 2 (ROCK2) in complex with a… · 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 A 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 7JOV · PDBe 7JOV · UniProt O75116
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