Research workbench
Pseudomonas aeruginosa phosphorylcholine phosphatase. monoclinic form
Analyse Pseudomonas aeruginosa phosphorylcholine phosphatase. monoclinic form in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4AS2
- 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, IOD, CL
- Pockets
- 17 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Phosphorylcholine phosphatase (EC 3.1.3.75) | protein | 327 | 44% helix, 19% strand | Q9HTR2 |
Ligands and binding sites
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- IOD · Iodide ion · ion · 13 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 · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 488 | 0.80 | 0.87 | 51 | IOD |
| 2 | 360 | 0.75 | 0.86 | 44 | IOD |
| 3 | 498 | 0.74 | 0.82 | 60 | BTB |
| 4 | 140 | 0.64 | 0.87 | 24 | CL, BTB |
| 5 | 287 | 0.63 | 0.80 | 33 | CL, BTB |
Interfaces
5 interfaces between chains.
- A–B · 1795 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 1776 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 224 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 223 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 109 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4AS2 · Pseudomonas Aeruginosa Phosphorylcholine Phosphatase. Monoclinic 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 4AS2 · PDBe 4AS2 · UniProt Q9HTR2
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