MolNFT v1 · #105517 · protein
Crystal structure of lica in complex with AMP
4R78 · Choline kinase: “Crystal structure of lica in complex with AMP”. X-ray diffraction, 1 ligand (AMP), 4 pockets (best druggability 0.69). MolNFT v1 #105517 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4R78
- Type
- protein
- Length
- 287 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Choline kinase
- EC
- 2.7.1.32
- UniProt
- Q93MI3
- Ligands
- AMP
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Choline kinase (EC 2.7.1.32) | protein | 287 | 47% helix, 15% strand | Q93MI3 |
Ligands and binding sites
- AMP · Adenosine monophosphate · ligand · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 349 | 0.69 | 0.82 | 35 | MES, AMP |
| 2 | 70 | 0.47 | 0.83 | 18 | empty |
| 3 | 61 | 0.39 | 0.80 | 16 | empty |
| 4 | 93 | 0.36 | 0.75 | 18 | empty |
Compared structures
- 4R78 · Crystal structure of LicA in complex with AMP · 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 Q93MI3
- Elsewhere: RCSB PDB 4R78 · PDBe 4R78 · UniProt Q93MI3
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