MolNFT v1 · #49528 · protein
Crystal structure of the adenylate sensor from AMP-activated protein kinase in complex with ADP
2QR1 · SNF1-like protein kinase SSP2: “Crystal structure of the adenylate sensor from AMP-activated protein kinase in complex with ADP”. X-ray diffraction, 1 ligand (ADP), 13 pockets (best druggability 0.84). MolNFT v1 #49528 on GenesisL1…
- PDB
- 2QR1
- Type
- protein
- Length
- 1,058 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SNF1-like protein kinase SSP2; SPCC1919.03C protein; Protein C1556.08C
- EC
- 2.7.11.1
- UniProt
- O74536, P78789, Q10343
- Ligands
- ADP
- Pockets
- 13 · best druggability 0.84
Structure
x-ray diffraction · 5 distinct chains · 36% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SNF1-like protein kinase SSP2 (EC 2.7.11.1) | protein | 116 | 34% helix, 36% strand | O74536 |
| B, D | SPCC1919.03C protein | protein | 91 | 8% helix, 26% strand | P78789 |
| G | Protein C1556.08C | protein | 324 | 42% helix, 23% strand | Q10343 |
| C | SNF1-like protein kinase SSP2 (EC 2.7.11.1) | protein | 112 | 32% helix, 38% strand | O74536 |
| E | Protein C1556.08C | protein | 324 | 41% helix, 23% strand | Q10343 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 4 copies · chains G, B, E, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 945 | 0.84 | 0.85 | 92 | ADP |
| 2 | 911 | 0.82 | 0.84 | 87 | ADP |
| 3 | 190 | 0.73 | 0.90 | 41 | empty |
| 4 | 456 | 0.71 | 0.81 | 56 | empty |
| 5 | 154 | 0.69 | 0.89 | 28 | empty |
Interfaces
11 interfaces between chains.
- C–D · 2375 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 2339 Ų buried · 19 hydrogen bonds · protein-protein
- B–G · 1440 Ų buried · 27 hydrogen bonds · protein-protein
- D–E · 1395 Ų buried · 33 hydrogen bonds · protein-protein
- A–G · 622 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 2QR1 · Crystal structure of the adenylate sensor from AMP-activated protein kinase in complex… · the same entry in another collection · chain E against E, TM-score 1.00
- Q10343 · AlphaFold monomer V2.0 prediction for 5'-AMP-activated protein kinase subunit gamma… · a predicted model of the same protein · chain E against A, TM-score 0.99
- O74536 · AlphaFold monomer V2.0 prediction for SNF1-like protein kinase SSP2 (O74536) · a predicted model of the same protein · chain C against A, TM-score 0.93
- P78789 · AlphaFold monomer V2.0 prediction for 5'-AMP-activated protein kinase subunit beta… · a predicted model of the same protein · chain B against A, TM-score 0.82
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 O74536
- Every structure of UniProt P78789
- Every structure of UniProt Q10343
- Elsewhere: RCSB PDB 2QR1 · PDBe 2QR1 · UniProt O74536 · UniProt P78789 · UniProt Q10343
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