MolNFT v1 · #87118 · protein
Legionella pneumophila NTPDASE1 crystal form II, closed, apo
4BR9 · Ectonucleoside triphosphate diphosphohydrolase I: “Legionella pneumophila NTPDASE1 crystal form II, closed, apo”. X-ray diffraction, 1 ligand (SO4), 9 pockets (best druggability 0.83). MolNFT v1 #87118 on GenesisL1: 3D structure…
- PDB
- 4BR9
- Type
- protein
- Length
- 723 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ectonucleoside triphosphate diphosphohydrolase I
- EC
- 3.6.1.5
- UniProt
- Q5ZUA2
- Ligands
- SO4
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ectonucleoside triphosphate diphosphohydrolase I (EC 3.6.1.5) | protein | 361 | 40% helix, 25% strand | Q5ZUA2 |
| B | Ectonucleoside triphosphate diphosphohydrolase I (EC 3.6.1.5) | protein | 362 | 40% helix, 25% strand | Q5ZUA2 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 902 | 0.83 | 0.85 | 88 | SO4 |
| 2 | 239 | 0.74 | 0.89 | 33 | SO4 |
| 3 | 222 | 0.58 | 0.80 | 29 | SO4 |
| 4 | 195 | 0.57 | 0.80 | 29 | SO4 |
| 5 | 187 | 0.51 | 0.77 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 1542 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 4BR9 · Legionella pneumophila NTPDase1 crystal form II, closed, apo · 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 Q5ZUA2
- Elsewhere: RCSB PDB 4BR9 · PDBe 4BR9 · UniProt Q5ZUA2
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