MolNFT v1 · #145070 · protein
Crystal structure of the human CAMKK1A in complex with GSK650394
6CD6 · CALCIUM/CALMODULIN-dependent protein kinase kinase 1: “Crystal structure of the human CAMKK1A in complex with GSK650394”. X-ray diffraction, 2 ligands (DXV, CL), 11 pockets (best druggability 0.76). MolNFT v1 #145070 on GenesisL1…
- PDB
- 6CD6
- Type
- protein
- Length
- 1,062 residues
- Chains
- 4
- 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
- DXV, CL
- Pockets
- 11 · best druggability 0.76
Structure
x-ray diffraction · 4 distinct chains · 36% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CALCIUM/CALMODULIN-dependent protein kinase kinase 1 (EC 2.7.11.17) | protein | 264 | 35% helix, 20% strand | Q8N5S9 |
| B | CALCIUM/CALMODULIN-dependent protein kinase kinase 1 (EC 2.7.11.17) | protein | 266 | 35% helix, 20% strand | Q8N5S9 |
| C | CALCIUM/CALMODULIN-dependent protein kinase kinase 1 (EC 2.7.11.17) | protein | 265 | 36% helix, 19% strand | Q8N5S9 |
| D | CALCIUM/CALMODULIN-dependent protein kinase kinase 1 (EC 2.7.11.17) | protein | 267 | 36% helix, 21% strand | Q8N5S9 |
Ligands and binding sites
- DXV · 2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid · ligand · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1011 | 0.76 | 0.78 | 89 | empty |
| 2 | 287 | 0.70 | 0.84 | 33 | DXV |
| 3 | 209 | 0.70 | 0.86 | 29 | DXV |
| 4 | 202 | 0.69 | 0.86 | 27 | DXV |
| 5 | 199 | 0.67 | 0.85 | 30 | DXV |
Interfaces
4 interfaces between chains.
- A–B · 628 Ų buried · 4 hydrogen bonds · protein-protein
- C–D · 364 Ų buried · 7 hydrogen bonds · protein-protein
- A–D · 281 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 85 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6CD6 · Crystal Structure of the Human CAMKK1A in complex with GSK650394 · the same entry in another collection · chain D against D, 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 B 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 Q8N5S9
- Elsewhere: RCSB PDB 6CD6 · PDBe 6CD6 · UniProt Q8N5S9
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