MolNFT v1 · #67832 · protein
Crystal structure of PKC alpha in complex with nvp-AEB071
3IW4 · Protein kinase C alpha type: “Crystal structure of PKC alpha in complex with nvp-AEB071”. X-ray diffraction, 1 ligand (LW4), 14 pockets (best druggability 0.77). MolNFT v1 #67832 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3IW4
- Type
- protein
- Length
- 993 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein kinase C alpha type
- EC
- 2.7.11.13
- UniProt
- P17252
- Ligands
- LW4
- Pockets
- 14 · best druggability 0.77
Structure
x-ray diffraction · 3 distinct chains · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein kinase C alpha type (EC 2.7.11.13) | protein | 332 | 35% helix, 16% strand | P17252 |
| B | Protein kinase C alpha type (EC 2.7.11.13) | protein | 327 | 37% helix, 16% strand | P17252 |
| C | Protein kinase C alpha type (EC 2.7.11.13) | protein | 334 | 37% helix, 16% strand | P17252 |
Ligands and binding sites
- LW4 · 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 746 | 0.77 | 0.82 | 86 | empty |
| 2 | 540 | 0.76 | 0.83 | 43 | LW4 |
| 3 | 1063 | 0.75 | 0.78 | 79 | empty |
| 4 | 234 | 0.67 | 0.84 | 25 | LW4 |
| 5 | 228 | 0.65 | 0.83 | 26 | LW4 |
Interfaces
2 interfaces between chains.
- A–B · 1110 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 649 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (phosphorylation).
Compared structures
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 P17252
- Elsewhere: RCSB PDB 3IW4 · PDBe 3IW4 · UniProt P17252
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