MolNFT v1 · #184013 · protein
Crystal structure of pseudokinase cask in complex with compound 26
7OAK · Peripheral plasma membrane protein cask: “Crystal structure of pseudokinase cask in complex with compound 26”. X-ray diffraction, 1 ligand (V6B), 13 pockets (best druggability 0.76). MolNFT v1 #184013 on GenesisL1: 3D structure…
- PDB
- 7OAK
- Type
- protein
- Length
- 1,192 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peripheral plasma membrane protein cask
- EC
- 2.7.11.1
- UniProt
- O14936
- Ligands
- V6B
- Pockets
- 13 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Peripheral plasma membrane protein cask (EC 2.7.11.1) | protein | 298 | 44% helix, 18% strand | O14936 |
Ligands and binding sites
- V6B · 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide · ligand · 4 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 20 copies · chains A, B, C, 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 544 | 0.76 | 0.83 | 64 | empty |
| 2 | 1041 | 0.75 | 0.78 | 90 | V6B, EDO |
| 3 | 574 | 0.73 | 0.81 | 66 | empty |
| 4 | 517 | 0.69 | 0.79 | 48 | V6B, EDO |
| 5 | 526 | 0.68 | 0.78 | 48 | V6B, EDO |
Interfaces
3 interfaces between chains.
- A–B · 616 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 599 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 528 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7OAK · Crystal structure of pseudokinase CASK in complex with compound 26 · the same entry in another collection · chain D against D, TM-score 1.00
- O14936 · AlphaFold monomer V2.0 prediction for peripheral plasma membrane protein cask (O14936) · 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 O14936
- Elsewhere: RCSB PDB 7OAK · PDBe 7OAK · UniProt O14936
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