Research workbench
Legionella pneumophila NTPDASE1 crystal form II (closed) in complex with mg and thiamine phosphovanadate
Analyse Legionella pneumophila NTPDASE1 crystal form II (closed) in complex with mg and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4BRH
- 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
- TMV, DVT, MG, CL
- Pockets
- 8 · best druggability 0.80
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 | 359 | 40% helix, 26% strand | Q5ZUA2 |
Ligands and binding sites
- TMV · Thiamine-phosphovanadate · ligand · 2 copies · chains A, B
- DVT · Decavanadate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A, B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 854 | 0.80 | 0.82 | 82 | empty |
| 2 | 307 | 0.74 | 0.87 | 42 | TMV, MG |
| 3 | 295 | 0.73 | 0.87 | 44 | TMV, MG |
| 4 | 230 | 0.57 | 0.79 | 26 | MES |
| 5 | 213 | 0.56 | 0.79 | 23 | MES |
Interfaces
1 interface between chains.
- A–B · 1524 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 4BRH · Legionella pneumophila NTPDase1 crystal form II (closed) in complex with MG AND THIAMINE… · 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 4BRH · PDBe 4BRH · UniProt Q5ZUA2
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