MolNFT v1 · #72583 · protein
X-ray co-structure of rho-associated protein kinase (ROCK1) with a potent 2H-isoquinolin-1-one inhibitor
3NCZ · Rho-associated protein kinase 1: “X-ray co-structure of rho-associated protein kinase (ROCK1) with a potent 2H-isoquinolin-1-one inhibitor”. X-ray diffraction, 1 ligand (3NC), 20 pockets (best druggability 0.72). MolNFT v1 #72583 on…
- PDB
- 3NCZ
- Type
- protein
- Length
- 1,564 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
- 3NC
- Pockets
- 20 · best druggability 0.72
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 399 | 41% helix, 14% strand | Q13464 |
| B | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 379 | 42% helix, 14% strand | Q13464 |
| C | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 389 | 41% helix, 14% strand | Q13464 |
| D | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 397 | 41% helix, 14% strand | Q13464 |
Ligands and binding sites
- 3NC · cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide · 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, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 495 | 0.72 | 0.81 | 62 | empty |
| 2 | 516 | 0.72 | 0.81 | 62 | 3NC |
| 3 | 442 | 0.69 | 0.80 | 50 | empty |
| 4 | 527 | 0.69 | 0.79 | 61 | empty |
| 5 | 111 | 0.69 | 0.91 | 19 | empty |
Interfaces
4 interfaces between chains.
- A–B · 2153 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 1972 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 566 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 186 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3NCZ · X-Ray Co-structure of Rho-Associated Protein Kinase (ROCK1) with a potent… · the same entry in another collection · chain D against D, TM-score 1.00
- Q13464 · AlphaFold monomer V2.0 prediction for rho-associated protein kinase 1 (Q13464) · a predicted model of the same protein · chain D against A, TM-score 0.98
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 3NCZ · PDBe 3NCZ · UniProt Q13464
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