MolNFT v1 · #184011 · protein
Crystal structure of pseudokinase cask in complex with pfe-PKIS12
7OAI · Peripheral plasma membrane protein cask: “Crystal structure of pseudokinase cask in complex with pfe-PKIS12”. X-ray diffraction, 1 ligand (V5W), 16 pockets (best druggability 0.75). MolNFT v1 #184011 on GenesisL1: 3D structure…
- PDB
- 7OAI
- Type
- protein
- Length
- 1,195 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
- V5W
- Pockets
- 16 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Peripheral plasma membrane protein cask (EC 2.7.11.1) | protein | 299 | 43% helix, 18% strand | O14936 |
| D | Peripheral plasma membrane protein cask (EC 2.7.11.1) | protein | 298 | 44% helix, 18% strand | O14936 |
Ligands and binding sites
- V5W · 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl) methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl) propyl]pyrimidine-5-carboxamide · ligand · 4 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 19 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 534 | 0.75 | 0.83 | 50 | empty |
| 2 | 579 | 0.75 | 0.82 | 63 | EDO |
| 3 | 959 | 0.74 | 0.77 | 81 | V5W, EDO |
| 4 | 529 | 0.69 | 0.78 | 47 | V5W, EDO |
| 5 | 499 | 0.67 | 0.78 | 48 | V5W, EDO |
Interfaces
3 interfaces between chains.
- A–D · 557 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 542 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 466 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 7OAI · Crystal structure of pseudokinase CASK in complex with PFE-PKIS12 · 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 7OAI · PDBe 7OAI · UniProt O14936
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