MolNFT v1 · #23742 · protein
Crystal structure of circadian clock protein kaic with phosphorylation sites
1U9I: “Crystal structure of circadian clock protein kaic with phosphorylation sites”. X-ray diffraction, 2 ligands (ATP, MG), 20 pockets (best druggability 0.85). MolNFT v1 #23742 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1U9I
- Type
- protein
- Length
- 2,904 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kaic
- UniProt
- Q79PF4
- Ligands
- ATP, MG
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Kaic | protein | 484 | 31% helix, 26% strand | Q79PF4 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 12 copies · chains A, B, C, D, E, F
- MG · Magnesium ion · metal · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1159 | 0.85 | 0.86 | 137 | ATP |
| 2 | 908 | 0.84 | 0.85 | 114 | empty |
| 3 | 280 | 0.81 | 0.92 | 40 | ATP |
| 4 | 264 | 0.80 | 0.92 | 39 | ATP |
| 5 | 659 | 0.79 | 0.84 | 79 | ATP |
Interfaces
6 interfaces between chains.
- A–B · 3548 Ų buried · 60 hydrogen bonds · protein-protein
- C–D · 3530 Ų buried · 61 hydrogen bonds · protein-protein
- D–E · 3504 Ų buried · 52 hydrogen bonds · protein-protein
- A–F · 3471 Ų buried · 60 hydrogen bonds · protein-protein
- B–C · 3456 Ų buried · 54 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 modified (phosphorylation).
Compared structures
- 1U9I · Crystal Structure of Circadian Clock Protein KaiC with Phosphorylation Sites · the same entry in another collection · chain A against A, TM-score 1.00
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 Q79PF4
- Elsewhere: RCSB PDB 1U9I · PDBe 1U9I · UniProt Q79PF4
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