MolNFT v1 · #147338 · protein
Crystal structure of ROCK1 with a pyridinylbenzamide based inhibitor
6E9W · Rho-associated protein kinase 1: “Crystal structure of ROCK1 with a pyridinylbenzamide based inhibitor”. X-ray diffraction, 2 ligands (J0P, SO4), 8 pockets (best druggability 0.69). MolNFT v1 #147338 on GenesisL1: 3D structure…
- PDB
- 6E9W
- Type
- protein
- Length
- 763 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rho-associated protein kinase 1
- EC
- 2.7.11.1
- UniProt
- Q13464
- Ligands
- J0P, SO4
- Pockets
- 8 · 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 1 (EC 2.7.11.1) | protein | 383 | 39% helix, 14% strand | Q13464 |
| B | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 380 | 39% helix, 15% strand | Q13464 |
Ligands and binding sites
- J0P · N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 481 | 0.69 | 0.80 | 51 | J0P |
| 2 | 466 | 0.69 | 0.80 | 47 | J0P |
| 3 | 303 | 0.66 | 0.81 | 34 | empty |
| 4 | 371 | 0.61 | 0.77 | 38 | empty |
| 5 | 111 | 0.56 | 0.84 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 678 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6E9W · Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
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 Q13464
- Elsewhere: RCSB PDB 6E9W · PDBe 6E9W · UniProt Q13464
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