MolNFT v1 · #145043 · protein
Crystal structure of the human CAMKK1A in complex with hesperadin
6CCF · CALCIUM/CALMODULIN-dependent protein kinase kinase 1: “Crystal structure of the human CAMKK1A in complex with hesperadin”. X-ray diffraction, 2 ligands (H1N, SCN), 6 pockets (best druggability 0.70). MolNFT v1 #145043 on GenesisL1…
- PDB
- 6CCF
- Type
- protein
- Length
- 522 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CALCIUM/CALMODULIN-dependent protein kinase kinase 1
- EC
- 2.7.11.17
- UniProt
- Q8N5S9
- Ligands
- H1N, SCN
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CALCIUM/CALMODULIN-dependent protein kinase kinase 1 (EC 2.7.11.17) | protein | 260 | 34% helix, 22% strand | Q8N5S9 |
| B | CALCIUM/CALMODULIN-dependent protein kinase kinase 1 (EC 2.7.11.17) | protein | 262 | 34% helix, 22% strand | Q8N5S9 |
Ligands and binding sites
- H1N · N-[2-oxo-3-((E)-phenyl{[4-(piperidin-1-ylmethyl) phenyl]imino}methyl)-2,6-dihydro-1H-indol-5-yl]ethanesulfonamide · ligand · 2 copies · chains A, B
- SCN · Thiocyanate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 407 | 0.70 | 0.81 | 43 | H1N |
| 2 | 454 | 0.68 | 0.79 | 54 | H1N |
| 3 | 205 | 0.51 | 0.77 | 30 | empty |
| 4 | 163 | 0.45 | 0.75 | 22 | empty |
| 5 | 54 | 0.27 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 655 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 6CCF · Crystal Structure of the Human CAMKK1A in complex with Hesperadin · the same entry in another collection · chain A against A, TM-score 1.00
- Q8N5S9 · AlphaFold monomer V2.0 prediction for CALCIUM/CALMODULIN-dependent protein kinase kinase… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q8N5S9
- Elsewhere: RCSB PDB 6CCF · PDBe 6CCF · UniProt Q8N5S9
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