Research workbench
ROCK2 in complex with 1426382-07-1
Analyse ROCK2 in complex with 1426382-07-1 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4WOT
- 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 2
- EC
- 2.7.11.1
- UniProt
- O75116
- Ligands
- 3SG
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 389 | 43% helix, 13% strand | O75116 |
| B | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 394 | 40% helix, 15% strand | O75116 |
| C | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 392 | 40% helix, 14% strand | O75116 |
| D | Rho-associated protein kinase 2 (EC 2.7.11.1) | protein | 389 | 42% helix, 13% strand | O75116 |
Ligands and binding sites
- 3SG · Methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate · 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, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 761 | 0.87 | 0.90 | 77 | empty |
| 2 | 799 | 0.85 | 0.87 | 56 | empty |
| 3 | 591 | 0.72 | 0.80 | 64 | 3SG |
| 4 | 518 | 0.70 | 0.80 | 50 | 3SG |
| 5 | 482 | 0.70 | 0.80 | 48 | 3SG |
Interfaces
6 interfaces between chains.
- B–D · 1996 Ų buried · 29 hydrogen bonds · protein-protein
- A–C · 1985 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 976 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 973 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 262 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- O75116 · AlphaFold monomer V2.0 prediction for rho-associated protein kinase 2 (O75116) · a predicted model of the same protein · chain D against A, TM-score 0.99
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 O75116
- Elsewhere: RCSB PDB 4WOT · PDBe 4WOT · UniProt O75116
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