MolNFT v1 · #87121 · protein
Legionella pneumophila NTPDASE1 crystal form II, closed, mg ampnp complex
4BRC · Ectonucleoside triphosphate diphosphohydrolase I: “Legionella pneumophila NTPDASE1 crystal form II, closed, mg ampnp complex”. X-ray diffraction, 3 ligands (AU1, MG, CL), 9 pockets (best druggability 0.83). MolNFT v1 #87121 on…
- PDB
- 4BRC
- Type
- protein
- Length
- 720 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
- AU1, MG, CL
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Ectonucleoside triphosphate diphosphohydrolase I (EC 3.6.1.5) | protein | 360 | 40% helix, 25% strand | Q5ZUA2 |
Ligands and binding sites
- AU1 · 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1107 | 0.83 | 0.84 | 94 | AU1, MG |
| 2 | 269 | 0.74 | 0.88 | 40 | AU1, MG |
| 3 | 231 | 0.61 | 0.81 | 33 | MES, CL |
| 4 | 219 | 0.59 | 0.80 | 31 | CL, MES |
| 5 | 61 | 0.50 | 0.85 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1462 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 4BRC · Legionella pneumophila NTPDase1 crystal form II, closed, Mg AMPNP complex · 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 4BRC · PDBe 4BRC · UniProt Q5ZUA2
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