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X-ray co-structure of rho-associated protein kinase (ROCK1) with a highly selective inhibitor
Analyse X-ray co-structure of rho-associated protein kinase (ROCK1) with a highly… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5WNG
- Type
- protein
- Length
- 1,543 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
- B4Y
- Pockets
- 20 · best druggability 0.73
Structure
x-ray diffraction · 4 distinct chains · 39% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 395 | 38% helix, 14% strand | Q13464 |
| B | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 365 | 41% helix, 14% strand | Q13464 |
| C | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 387 | 39% helix, 14% strand | Q13464 |
| D | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 396 | 38% helix, 13% strand | Q13464 |
Ligands and binding sites
- B4Y · (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4, 5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide · ligand · 4 copies · chains A, B, C, 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, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 565 | 0.73 | 0.81 | 58 | empty |
| 2 | 400 | 0.69 | 0.81 | 39 | B4Y |
| 3 | 434 | 0.69 | 0.80 | 44 | B4Y |
| 4 | 377 | 0.68 | 0.81 | 42 | B4Y |
| 5 | 340 | 0.67 | 0.81 | 39 | B4Y |
Interfaces
4 interfaces between chains.
- C–D · 2376 Ų buried · 33 hydrogen bonds · protein-protein
- A–B · 2277 Ų buried · 35 hydrogen bonds · protein-protein
- A–C · 510 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 179 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5WNG · X-ray co-structure of rho-associated protein kinase (ROCK1) with a highly selective… · the same entry in another collection · chain C against C, 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 5WNG · PDBe 5WNG · UniProt Q13464
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