MolNFT v1 · #102022 · protein
2.60 ångström resolution crystal structure of a protein kinase domain of type III effector NLEH2 (ECS1814) from escherichia COLI O157:H7 str. sakai
4O96 · Type III effector protein kinase: “2.60 ångström resolution crystal structure of a protein kinase domain of type III effector NLEH2 (ECS1814)…”. X-ray diffraction, 12 pockets (best druggability 0.79). MolNFT v1 #102022 on GenesisL1…
- PDB
- 4O96
- Type
- protein
- Length
- 652 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Type III effector protein kinase
- UniProt
- Q8XAL6
- Pockets
- 12 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Type III effector protein kinase | protein | 163 | 34% helix, 26% strand | Q8XAL6 |
Ligands and binding sites
- GOL · Glycerol · additive · 4 copies · chains A, B, C, D
- PEG · Di(hydroxyethyl)ether · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 974 | 0.79 | 0.81 | 88 | GOL |
| 2 | 850 | 0.78 | 0.81 | 86 | GOL |
| 3 | 251 | 0.53 | 0.76 | 37 | empty |
| 4 | 79 | 0.42 | 0.80 | 15 | empty |
| 5 | 101 | 0.41 | 0.77 | 20 | PEG |
Interfaces
3 interfaces between chains.
- C–D · 1512 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1447 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 440 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4O96 · 2.60 Angstrom resolution crystal structure of a protein kinase domain of type III… · 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 Q8XAL6
- Elsewhere: RCSB PDB 4O96 · PDBe 4O96 · UniProt Q8XAL6
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