Research workbench
Legionella pneumophila NTPDASE1 crystal form II (closed) in complex with transition state mimic adenosine 5' phosphovanadate
Analyse Legionella pneumophila NTPDASE1 crystal form II (closed) in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4BRE
- Type
- protein
- Length
- 716 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ectonucleoside triphosphate diphosphohydrolase I
- UniProt
- Q5ZUA2
- Ligands
- 50T, MG, NA
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Ectonucleoside triphosphate diphosphohydrolase I | protein | 358 | 41% helix, 25% strand | Q5ZUA2 |
Ligands and binding sites
- 50T · Adenosine-5'-phosphovanadate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- NA · Sodium ion · metal · 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
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1173 | 0.83 | 0.84 | 99 | MG, 50T |
| 2 | 283 | 0.74 | 0.87 | 38 | 50T, MG |
| 3 | 210 | 0.58 | 0.80 | 23 | MES |
| 4 | 198 | 0.56 | 0.80 | 25 | MES |
| 5 | 140 | 0.47 | 0.78 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1554 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 4BRE · Legionella pneumophila NTPDase1 crystal form II (closed) in complex with transition state… · 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 4BRE · PDBe 4BRE · UniProt Q5ZUA2
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