MolNFT v1 · #85217 · protein
Crystal structure of pseudomonas aeruginosa N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (fold)
4A5O · Bifunctional protein fold: “Crystal structure of pseudomonas aeruginosa N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase…”. X-ray diffraction, 9 pockets (best druggability 0.66). MolNFT v1 #85217 on GenesisL1: 3D…
- PDB
- 4A5O
- Type
- protein
- Length
- 1,123 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional protein fold
- EC
- 1.5.1.5, 3.5.4.9
- UniProt
- Q9I2U6
- Pockets
- 9 · best druggability 0.66
Structure
x-ray diffraction · 3 distinct chains · 45% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Bifunctional protein fold (EC 1.5.1.5, 3.5.4.9) | protein | 283 | 44% helix, 15% strand | Q9I2U6 |
| B | Bifunctional protein fold (EC 1.5.1.5, 3.5.4.9) | protein | 284 | 44% helix, 15% strand | Q9I2U6 |
| D | Bifunctional protein fold (EC 1.5.1.5, 3.5.4.9) | protein | 273 | 46% helix, 15% strand | Q9I2U6 |
Ligands and binding sites
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 | 558 | 0.66 | 0.77 | 49 | empty |
| 2 | 247 | 0.61 | 0.81 | 41 | empty |
| 3 | 281 | 0.61 | 0.79 | 35 | empty |
| 4 | 269 | 0.60 | 0.79 | 37 | empty |
| 5 | 120 | 0.36 | 0.72 | 19 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1498 Ų buried · 24 hydrogen bonds · protein-protein
- C–D · 1485 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 222 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4A5O · Crystal structure of Pseudomonas aeruginosa N5, N10- methylenetetrahydrofolate… · the same entry in another collection · chain D against D, TM-score 1.00
- Q9I2U6 · AlphaFold monomer V2.0 prediction for bifunctional protein fold (Q9I2U6) · a predicted model of the same protein · chain D against A, TM-score 0.99
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 Q9I2U6
- Elsewhere: RCSB PDB 4A5O · PDBe 4A5O · UniProt Q9I2U6
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