MolNFT v1 · #188510 · protein
Crystal structure of the SHOC2-mras-PP1CA (smp) complex to a resolution of 2.17 ångström
7TVF · SERINE/THREONINE-protein phosphatase PP1-alpha catalytic…: “Crystal structure of the SHOC2-mras-PP1CA (smp) complex to a resolution of 2.17 ångström”. X-ray diffraction, 7 ligands (GNP, MN, NA), 20 pockets (best druggability 0.87).…
- PDB
- 7TVF
- Type
- protein
- Length
- 1,968 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein phosphatase PP1-alpha catalytic subunit; RAS-related protein…
- EC
- 3.1.3.16, 3.6.5.2
- UniProt
- P62136, O14807, Q9UQ13
- Ligands
- GNP, MN, NA, MG, SO4, CL, PO4
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 6 distinct chains · 28% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| F | SERINE/THREONINE-protein phosphatase PP1-alpha catalytic subunit (EC 3.1.3.16) | protein | 293 | 33% helix, 19% strand | P62136 |
| C | SERINE/THREONINE-protein phosphatase PP1-alpha catalytic subunit (EC 3.1.3.16) | protein | 299 | 34% helix, 19% strand | P62136 |
| E | RAS-related protein M-RAS (EC 3.6.5.2) | protein | 173 | 36% helix, 27% strand | O14807 |
| B | RAS-related protein M-RAS (EC 3.6.5.2) | protein | 175 | 36% helix, 26% strand | O14807 |
| A | Leucine-rich repeat protein shoc-2 | protein | 513 | 21% helix, 13% strand | Q9UQ13 |
| D | Leucine-rich repeat protein shoc-2 | protein | 515 | 23% helix, 13% strand | Q9UQ13 |
Ligands and binding sites
- GNP · Phosphoaminophosphonic acid-guanylate ester · ligand · 2 copies · chains E, B
- MN · Manganese (II) ion · metal · 4 copies · chains F, C
- NA · Sodium ion · metal · 2 copies · chains F, E
- MG · Magnesium ion · metal · 2 copies · chains E, B
- SO4 · Sulfate ion · ion · 8 copies · chains F, D, C, A, E, B
- CL · Chloride ion · ion · 5 copies · chains F, C, A, D
- PO4 · Phosphate ion · ion · chains F
- GOL · Glycerol · additive · 13 copies · chains F, C, E, D, B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1134 | 0.87 | 0.88 | 127 | GOL, GNP, MG, CL |
| 2 | 877 | 0.87 | 0.89 | 101 | SO4, GNP, MG, CL |
| 3 | 595 | 0.77 | 0.84 | 80 | GOL |
| 4 | 65 | 0.70 | 0.96 | 20 | empty |
| 5 | 205 | 0.64 | 0.83 | 38 | NA |
Interfaces
8 interfaces between chains.
- C–A · 1555 Ų buried · 19 hydrogen bonds · protein-protein
- F–D · 1529 Ų buried · 19 hydrogen bonds · protein-protein
- B–A · 1104 Ų buried · 14 hydrogen bonds · protein-protein
- E–D · 888 Ų buried · 12 hydrogen bonds · protein-protein
- C–B · 732 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 7TVF · Crystal structure of the SHOC2-MRAS-PP1CA (SMP) complex to a resolution of 2.17 Angstrom · the same entry in another collection · chain B against B, TM-score 1.00
- P62136 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein phosphatase PP1-alpha… · a predicted model of the same protein · chain F against A, TM-score 1.00
- O14807 · AlphaFold monomer V2.0 prediction for RAS-related protein M-RAS (O14807) · a predicted model of the same protein · chain E against A, TM-score 0.98
- Q9UQ13 · AlphaFold monomer V2.0 prediction for leucine-rich repeat protein shoc-2 (Q9UQ13) · a predicted model of the same protein · chain A against A, TM-score 0.94
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 P62136
- Every structure of UniProt O14807
- Every structure of UniProt Q9UQ13
- Elsewhere: RCSB PDB 7TVF · PDBe 7TVF · UniProt P62136 · UniProt O14807 · UniProt Q9UQ13
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