MolNFT v1 · #72515 · protein
Crystal structure of E. COLI O157:H7 effector protein nlel
3NAW · Secreted effector protein: “Crystal structure of E. COLI O157:H7 effector protein nlel”. X-ray diffraction, 1 ligand (SO4), 15 pockets (best druggability 0.80). MolNFT v1 #72515 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3NAW
- Type
- protein
- Length
- 1,217 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Secreted effector protein
- UniProt
- Q8X5G6
- Ligands
- SO4
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Secreted effector protein | protein | 607 | 46% helix, 10% strand | Q8X5G6 |
| B | Secreted effector protein | protein | 610 | 42% helix, 9% strand | Q8X5G6 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 8 copies · chains A, B
- GOL · Glycerol · additive · 9 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 380 | 0.80 | 0.89 | 43 | GOL |
| 2 | 486 | 0.80 | 0.87 | 59 | GOL |
| 3 | 364 | 0.76 | 0.87 | 37 | GOL |
| 4 | 220 | 0.70 | 0.86 | 41 | empty |
| 5 | 71 | 0.51 | 0.85 | 14 | SO4 |
Interfaces
1 interface between chains.
- A–B · 2029 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 3NAW · Crystal structure of E. coli O157:H7 effector protein NleL · 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 Q8X5G6
- Elsewhere: RCSB PDB 3NAW · PDBe 3NAW · UniProt Q8X5G6
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