MolNFT v1 · #85959 · protein
Pseudomonas aeruginosa phosphorylcholine phosphatase. orthorhombic form
4AS3: “Pseudomonas aeruginosa phosphorylcholine phosphatase. orthorhombic form”. X-ray diffraction, 2 ligands (MG, CL), 19 pockets (best druggability 0.73). MolNFT v1 #85959 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4AS3
- Type
- protein
- Length
- 1,308 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphorylcholine phosphatase
- EC
- 3.1.3.75
- UniProt
- Q9HTR2
- Ligands
- MG, CL
- Pockets
- 19 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Phosphorylcholine phosphatase (EC 3.1.3.75) | protein | 327 | 43% helix, 20% strand | Q9HTR2 |
Ligands and binding sites
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · 10 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 478 | 0.73 | 0.82 | 55 | empty |
| 2 | 367 | 0.72 | 0.84 | 43 | empty |
| 3 | 308 | 0.66 | 0.81 | 35 | MG, CL, BTB |
| 4 | 305 | 0.64 | 0.80 | 35 | MG, CL, BTB |
| 5 | 302 | 0.64 | 0.80 | 34 | MG, CL, BTB |
Interfaces
3 interfaces between chains.
- C–D · 1822 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1820 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 157 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 4AS3 · Pseudomonas Aeruginosa Phosphorylcholine Phosphatase. Orthorhombic form · 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 Q9HTR2
- Elsewhere: RCSB PDB 4AS3 · PDBe 4AS3 · UniProt Q9HTR2
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