Research workbench
Structure of homoprotocatechuate 2,3-dioxygenase from B.FUSCUM in complex with hpca at 1.50 ang resolution
Analyse Structure of homoprotocatechuate 2,3-dioxygenase from B.FUSCUM 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
- 4GHG
- Type
- protein
- Length
- 1,432 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Homoprotocatechuate 2,3-dioxygenase
- EC
- 1.13.11.15
- UniProt
- Q45135
- Ligands
- DHY, FE2, CA, CL
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 17% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Homoprotocatechuate 2,3-dioxygenase (EC 1.13.11.15) | protein | 356 | 17% helix, 34% strand | Q45135 |
| B, D | Homoprotocatechuate 2,3-dioxygenase (EC 1.13.11.15) | protein | 360 | 17% helix, 35% strand | Q45135 |
| C | Homoprotocatechuate 2,3-dioxygenase (EC 1.13.11.15) | protein | 356 | 17% helix, 35% strand | Q45135 |
Ligands and binding sites
- DHY · 2-(3,4-dihydroxyphenyl)acetic acid · ligand · chains C
- FE2 · Fe (II) ion · metal · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · chains B
- CL · Chloride ion · ion · 3 copies · chains A, B, D
- P6G · Hexaethylene glycol · additive · 5 copies · chains A, B, C, D
- PG4 · Tetraethylene glycol · additive · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 609 | 0.83 | 0.88 | 72 | empty |
| 2 | 641 | 0.82 | 0.87 | 72 | empty |
| 3 | 112 | 0.79 | 0.98 | 25 | empty |
| 4 | 62 | 0.72 | 0.98 | 27 | empty |
| 5 | 62 | 0.70 | 0.97 | 28 | empty |
Interfaces
6 interfaces between chains.
- B–D · 1684 Ų buried · 43 hydrogen bonds · protein-protein
- C–D · 1648 Ų buried · 37 hydrogen bonds · protein-protein
- A–B · 1631 Ų buried · 36 hydrogen bonds · protein-protein
- A–C · 1331 Ų buried · 40 hydrogen bonds · protein-protein
- B–C · 529 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4GHG · Structure of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with HPCA at… · the same entry in another collection · chain C against C, 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 Q45135
- Elsewhere: RCSB PDB 4GHG · PDBe 4GHG · UniProt Q45135
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