MolNFT v1 · #111975 · protein
Structure of homoprotocatechuate 2,3-dioxygenase from B.FUSCUM in complex with 4-sulfonyl catechol at 1.52 ang resolution
4Z6Z: “Structure of homoprotocatechuate 2,3-dioxygenase from B.FUSCUM in complex with 4-sulfonyl catechol at 1.52…”. X-ray diffraction, 4 ligands (4SX, FE2, CA), 20 pockets (best druggability 0.85). MolNFT v1 #111975 on GenesisL1: 3D…
- PDB
- 4Z6Z
- Type
- protein
- Length
- 1,427 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Homoprotocatechuate 2,3-dioxygenase
- UniProt
- Q45135
- Ligands
- 4SX, FE2, CA, CL
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 17% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Homoprotocatechuate 2,3-dioxygenase | protein | 355 | 17% helix, 34% strand | Q45135 |
| B, D | Homoprotocatechuate 2,3-dioxygenase | protein | 359 | 18% helix, 35% strand | Q45135 |
| C | Homoprotocatechuate 2,3-dioxygenase | protein | 354 | 17% helix, 35% strand | Q45135 |
Ligands and binding sites
- 4SX · 3,4-dihydroxybenzenesulfonic acid · ligand · 2 copies · chains C, D
- FE2 · Fe (II) ion · metal · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · chains B
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- P6G · Hexaethylene glycol · additive · 5 copies · chains A, B, C, D
- MPO · 3[N-morpholino]propane sulfonic acid · additive · 2 copies · chains A, C, B, D
- PG4 · Tetraethylene glycol · additive · chains 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, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 339 | 0.85 | 0.95 | 43 | empty |
| 2 | 362 | 0.85 | 0.94 | 46 | empty |
| 3 | 126 | 0.80 | 0.98 | 25 | empty |
| 4 | 64 | 0.73 | 0.99 | 28 | empty |
| 5 | 63 | 0.71 | 0.97 | 30 | empty |
Interfaces
6 interfaces between chains.
- B–D · 1689 Ų buried · 44 hydrogen bonds · protein-protein
- C–D · 1665 Ų buried · 36 hydrogen bonds · protein-protein
- A–B · 1647 Ų buried · 35 hydrogen bonds · protein-protein
- A–C · 1346 Ų buried · 40 hydrogen bonds · protein-protein
- B–C · 530 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4Z6Z · Structure of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-sulfonyl… · 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 Q45135
- Elsewhere: RCSB PDB 4Z6Z · PDBe 4Z6Z · UniProt Q45135
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