Research workbench
Crystal structure of the paaf-paag hydratase-isomerase complex from E.COLI
Analyse Crystal structure of the paaf-paag hydratase-isomerase complex from E.COLI in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4FZW
- Type
- protein
- Length
- 1,009 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2,3-dehydroadipyl-CoA hydratase; 1,2-epoxyphenylacetyl-CoA isomerase
- EC
- 4.2.1.17, 5.3.3.18
- UniProt
- P76082, P77467
- Pockets
- 15 · best druggability 0.69
Structure
x-ray diffraction · 4 distinct chains · 50% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2,3-dehydroadipyl-CoA hydratase (EC 4.2.1.17) | protein | 254 | 50% helix, 18% strand | P76082 |
| B | 2,3-dehydroadipyl-CoA hydratase (EC 4.2.1.17) | protein | 256 | 48% helix, 17% strand | P76082 |
| C | 1,2-epoxyphenylacetyl-CoA isomerase (EC 5.3.3.18) | protein | 249 | 49% helix, 16% strand | P77467 |
| D | 1,2-epoxyphenylacetyl-CoA isomerase (EC 5.3.3.18) | protein | 250 | 50% helix, 16% strand | P77467 |
Ligands and binding sites
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 620 | 0.69 | 0.77 | 66 | empty |
| 2 | 241 | 0.62 | 0.81 | 27 | GOL |
| 3 | 216 | 0.62 | 0.82 | 27 | GOL |
| 4 | 408 | 0.62 | 0.77 | 42 | empty |
| 5 | 268 | 0.58 | 0.78 | 36 | empty |
Interfaces
3 interfaces between chains.
- A–B · 339 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 303 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 271 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4FZW · Crystal Structure of the PaaF-PaaG Hydratase-Isomerase Complex from E.coli · the same entry in another collection · chain D against D, TM-score 1.00
- P76082 · AlphaFold monomer V2.0 prediction for 2,3-dehydroadipyl-CoA hydratase (P76082) · a predicted model of the same protein · chain A against A, TM-score 0.99
- P77467 · AlphaFold monomer V2.0 prediction for 1,2-epoxyphenylacetyl-CoA isomerase (P77467) · 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 P76082
- Every structure of UniProt P77467
- Elsewhere: RCSB PDB 4FZW · PDBe 4FZW · UniProt P76082 · UniProt P77467
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