MolNFT v1 · #51355 · protein
Mechanism of multi-site phosphorylation from a rock-I:RHOE complex structure
2V55 · Rho-associated protein kinase 1: “Mechanism of multi-site phosphorylation from a rock-I:RHOE complex structure”. X-ray diffraction, 4 ligands (ANP, GTP, MG), 13 pockets (best druggability 0.80). MolNFT v1 #51355 on GenesisL1: 3D…
- PDB
- 2V55
- Type
- protein
- Length
- 1,152 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rho-associated protein kinase 1; Rho-related GTP-binding protein rhoe
- EC
- 2.7.11.1
- UniProt
- Q13464, P61587
- Ligands
- ANP, GTP, MG, SO4
- Pockets
- 13 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 34% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 393 | 33% helix, 12% strand | Q13464 |
| B | Rho-related GTP-binding protein rhoe | protein | 181 | 36% helix, 22% strand | P61587 |
| C | Rho-associated protein kinase 1 (EC 2.7.11.1) | protein | 396 | 33% helix, 12% strand | Q13464 |
| D | Rho-related GTP-binding protein rhoe | protein | 182 | 37% helix, 24% strand | P61587 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, C
- GTP · Guanosine-5'-triphosphate · ligand · 2 copies · chains B, D
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 953 | 0.80 | 0.82 | 65 | empty |
| 2 | 415 | 0.71 | 0.82 | 39 | ANP, MG |
| 3 | 386 | 0.70 | 0.82 | 38 | ANP, MG |
| 4 | 342 | 0.59 | 0.77 | 37 | empty |
| 5 | 338 | 0.55 | 0.75 | 41 | empty |
Interfaces
3 interfaces between chains.
- C–D · 865 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 840 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 707 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 2V55 · Mechanism of multi-site phosphorylation from a ROCK-I:RhoE complex structure · the same entry in another collection · chain D against D, TM-score 1.00
- P61587 · AlphaFold monomer V2.0 prediction for rho-related GTP-binding protein rhoe (P61587) · a predicted model of the same protein · chain B against A, TM-score 0.99
- Q13464 · AlphaFold monomer V2.0 prediction for rho-associated protein kinase 1 (Q13464) · a predicted model of the same protein · chain C 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
- Every structure of UniProt P61587
- Elsewhere: RCSB PDB 2V55 · PDBe 2V55 · UniProt Q13464 · UniProt P61587
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