Research workbench
Rho-associated protein kinase 1 (rock 1) in complex with RKI1447
Analyse Rho-associated protein kinase 1 (rock 1) in complex with RKI1447 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3TWJ
- Type
- protein
- Length
- 1,582 residues
- Chains
- 4
- 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
- 07R
- Pockets
- 20 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 396 | 39% helix, 13% strand | Q13464 |
| B, D | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 395 | 38% helix, 12% strand | Q13464 |
Ligands and binding sites
- 07R · 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea · ligand · 2 copies · chains A, C
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 824 | 0.74 | 0.79 | 86 | 07R |
| 2 | 180 | 0.70 | 0.88 | 37 | empty |
| 3 | 424 | 0.69 | 0.81 | 47 | 07R |
| 4 | 510 | 0.67 | 0.78 | 64 | empty |
| 5 | 523 | 0.66 | 0.77 | 50 | EDO |
Interfaces
3 interfaces between chains.
- A–B · 1927 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 1764 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 45 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3TWJ · Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447 · 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 3TWJ · PDBe 3TWJ · UniProt Q13464
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