MolNFT v1 · #124632 · protein
Rock 1 bound to azaindole thiazole piperazine inhibitor
5KKT · Rho-associated protein kinase 1: “Rock 1 bound to azaindole thiazole piperazine inhibitor”. X-ray diffraction, 1 ligand (6U2), 9 pockets (best druggability 0.71). MolNFT v1 #124632 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5KKT
- Type
- protein
- Length
- 783 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
- 6U2
- Pockets
- 9 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 389 | 40% helix, 15% strand | Q13464 |
| B | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 394 | 40% helix, 15% strand | Q13464 |
Ligands and binding sites
- 6U2 · 2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 546 | 0.71 | 0.80 | 55 | 6U2 |
| 2 | 358 | 0.70 | 0.82 | 38 | 6U2 |
| 3 | 242 | 0.64 | 0.82 | 29 | empty |
| 4 | 77 | 0.42 | 0.79 | 14 | empty |
| 5 | 76 | 0.39 | 0.78 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2272 Ų buried · 36 hydrogen bonds · protein-protein
Compared structures
- 5KKT · ROCK 1 bound to azaindole thiazole piperazine 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 5KKT · PDBe 5KKT · UniProt Q13464
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